diff options
| author | Andreas Maunz <andreas@maunz.de> | 2012-02-08 10:31:22 +0100 |
|---|---|---|
| committer | Andreas Maunz <andreas@maunz.de> | 2012-02-08 10:31:22 +0100 |
| commit | 464f0838dff169fb28cb9d00435beda6cb207e7a (patch) | |
| tree | 3bb241fe9ed66796d69b3cb1e7a5ce7c0315533e | |
| parent | 2dc239bc487b925e57d3a468b3e763ec09e66c44 (diff) | |
Added LOAEL data and feature csv files (feature dataset with "nominal"
features)
| -rw-r--r-- | cv/data/csv/LOAEL.csv | 568 | ||||
| -rw-r--r-- | cv/data/csv/LOAEL_constitutional.csv | 440 | ||||
| -rw-r--r-- | cv/data/csv/LOAEL_electronic_cpsa.csv | 440 | ||||
| -rw-r--r-- | cv/data/csv/LOAEL_topological.csv | 440 |
4 files changed, 1888 insertions, 0 deletions
diff --git a/cv/data/csv/LOAEL.csv b/cv/data/csv/LOAEL.csv new file mode 100644 index 0000000..2a8db92 --- /dev/null +++ b/cv/data/csv/LOAEL.csv @@ -0,0 +1,568 @@ +STRUCTURE_SMILES,LOAEL_mg_kg_bw_day +COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(OH)(=O)=O)S(OH)(=O)=O,3739 +O1C(=O)C(O)=C(O)C1C(O)CO,3051 +C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,500 +c(cccc1)(c1)C(C)C,462 +O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,600 +O=C(OCC)c(c(ccc1)C(=O)OCC)c1,4435 +O=C(OC(OC(OC1C)C)C1)C,125 +Oc(c(ccc1)C)c1C,6 +Oc(ccc(c1C)C)c1,14 +O=C(OCC)C=C,248 +c(cccc1)(c1)CC,408 +OCCO,250 +c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,2500 +O=C,82 +O=C(O)C=CC(=O)O,1081 +OCC(O)CO,6883 +O=C(OC)c(ccc(O)c1)c1,1500 +O=C(OCCC)c(ccc(O)c1)c1,1500 +CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,500 +OC(C(CCC1C)C(C)C)C1,593 +O=C(O)C(=C)C,248 +O=C(OC)c(c(O)ccc1)c1,360 +Oc(cccc1)c1,344 +O=C(OCCC)c(cc(O)c(O)c1O)c1,864 +OCC(O)C1C(O)=C(O)C(=O)O1,1554 +c(cccc1)(c1)C=C,21 +O=Cc(occ1)c1,60 +NCCNc1cccc2ccccc12,79 +CN(C)(C)CCCl,275 +O=C(Nc(ccc(c1)C(=O)CCl)c1)C,1580 +c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,32 +CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),8.7 +O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,2100 +O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,229 +Cc1cccc(CC)c1N(C(=O)CCl)COCC,50 +Clc(cc(c1)C(F)(F)F)c(c1)Oc(ccc2N(=O)(=O))cc2C(=O)OH,180 +CCc1cccc(CC)c1N(COC)C(=O)CCl,15 +O=C(Nc(ccc(OCC)c1N)c1)C,1185 +Oc(ccc(N)c1)c1,686 +CC(N)CC(=CC=C1)C=C1,5 +O(c(ccc(c1)C=CC)c1)C,344 +COc1ccc(N)cc1,474 +O=C(O)c(c(N)ccc1)c1,2751 +Clc2cccc(c2)c1ccccc1,4 +O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,147 +n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,3.7 +COC(=O)NS(=O)(=O)c1ccc(N)cc1,180 +S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.36 +CNC(=O)Oc1ccccc1OC(C)C,50 +CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,25 +O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,720 +c(c(cccc1)c1)(cccc2)c2,250 +BrC(Cl)Cl,130 +ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),12 +O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,15.6 +CC1=C(SCCO1)C(=O)Nc2ccccc2,30 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.27 +O=C(O)CCl,30 +ClC(=CC=C1N)C=C1,6 +CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,9 +n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,25 +OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,736 +S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.8 +CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,4 +CC(C(CO)O1)(C(O)C(O)C1(C)OC(C)(C(O)C(O)C3(C)OC(C)(C(O)C(O)C5(C)OC(C)(C(O)C8O)C(O7)CO)C(O5)CO)C(O3)CO)OC(C)(C(O)C(O)C2(C)OC(C)(C(... <Preview truncated at 128 characters>,1600 +n1c(N)nc(N)nc1NC2CC2,15 +COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,500 +O=C(O)C(Cl)(Cl)C,28.17 +Nc1cc(N)c(O)cc1,25 +FC(F)(Cl)Cl,150 +ClCCl,50 +O=P(OC)(OC)OC=C(Cl)Cl,2.3 +OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,20 +ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,0.05 +CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,125 +O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,8 +CC1=C(C)S(=O)(=O)CCS1(=O)=O,10 +O=C(NC)CSP(OC)(OC)=S,0.25 +COc1ccc(N)c(OC)c1,276 +COP(=O)OC,100 +CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,34 +CN(C)C(=O)C(c1ccccc1)c2ccccc2,30 +N(c(cccc1)c1)c(cccc2)c2,31 +C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,0.58 +CCOP(=S)(OCC)SCCSCC,0.1 +NC(=S)NNC(N)=S,947 +O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,6 +O=P(O)(O)CCCl,150 +O=C(OCC)C(O1)C1(c(cccc2)c2)C,175 +COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,15 +CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,25 +c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,2.5 +S=P(OCC)(Sc1ccccc1)CC,1.58 +n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,25 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,5 +O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,1.5 +O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,50 +n(c(c(ccc1)cc2)c1O)c2,143 +c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,40 +COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,50.7 +n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,309 +CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,50 +CN(C)(CCC1)CC1,150 +O=P(SCCCC)(SCCCC)SCCCC,1.25 +COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,62.5 +S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,2 +CNC(=O)ON=C(C)SC,10 +COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),0.25 +O=C1N(N)C(SC)=NN=C1C(C)(C)C,15 +COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,2 +OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O,72 +O=N(=O)c(ccc(c1N)C)c1,8 +O=N(=O)c(c(N)ccc1N)c1,87 +O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,1185 +O=N(=O)c(c(c(ccc1)cc2)c1)c2,165 +c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,180 +CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,5 +CNC(=O)ON=C(SC)C(=O)N(C)C,5 +CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,3.5 +Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,10 +NC(=N)NC(=N)NCCc1ccccc1,73 +COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),20 +CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,12.3 +ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,0.7 +O=C(OC(=O)c1cccc2)c12,1185 +Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,60 +CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,2.5 +Nc3ccc2cc1ccc(N)cc1nc2c3,47 +CCC(=O)Nc1ccc(Cl)c(Cl)c1,20 +Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,25 +O=C(N)c(nccn1)c1,789 +Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,2034 +CCC(O)(C)C#C,46 +CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,12 +O=C(NS(=O)(=O)c1cccc2)c12,3602 +c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,160 +n(c(nc(n1)NCC)NCC)c1Cl,5 +HOS(=O)(=O)NC1CCCCC1,3602 +O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,6883 +O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,7203 +O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,33 +CCNc1nc(NC(C)(C)C)nc(SC)n1,15 +Oc(c(cc(c1)C(C)(C)C)Cl)c1,216 +C(C(Cl)Cl)(Cl)Cl,108 +COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,100 +CCN(CC)C(=O)SCc1ccc(Cl)cc1,5 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,32 +N(C(=S)SSC(N(C)C)=S)(C)C,15 +c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,2000 +Cc1cc(N)ccc1NOS(O)(=O)=O,184 +C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3 +O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,10 +FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,40 +Cc1cc(C)c(N)cc1C,63 +CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C,500 +c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),72.9 +O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,0.2 +COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,150 +CC(C(=O)O)OC1=CC(=CC=C1)Cl,100 +P12P3P1P23,1472 +C(CO)O,400 +CCCCOCC(C)OCC(C)O,128 +C(CO)O,2000 +C(CO)O,920 +[O-][As](=O)([O-])[O-],6.25 +[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,2.3 +N(C(=S)SSC(N(C)C)=S)(C)C,11.5 +COP(=O)(N)SC,0.9 +N(C(=S)SSC(N(C)C)=S)(C)C,5.47 +COP(=O)(NC(=O)(C))SC,35 +C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,30 +CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,0.5 +CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,10 +CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,1.5 +NC(CCCC1)C1,58.5 +CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,32.5 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.5 +CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,200 +OC(=O)CNCP(O)(O)=O,1000 +C1CNC(=S)N1,0.23 +O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,6.25 +C1=CC=C2C(=C1)NC(=S)S2,750 +CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,10 +c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,0.29 +COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,125 +C1=CC(=CC=C1Cl)Cl,300 +CC(C)OC(=O)NC1=CC(=CC=C1)Cl,500 +COP(=O)(OC)OC=C(Cl)Cl,2.15 +CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.42 +CNC(=O)N(C)c1nnc(s1)C(C)(C)C,40 +CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,250 +CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,9 +CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,12.5 +C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,4 +O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,18.4 +O=C(N(C)C)Nc(ccc(c1)Cl)c1,125 +O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,100 +CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,150 +C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,5 +CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,1.25 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.6 +COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,50 +C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,0.01 +CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,25 +CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,100 +ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.25 +CC(=CC(=O)NC)OP(=O)(OC)OC,0.45 +CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),20 +CC(C)Nc1nc(Cl)nc(NC(C)C)n1,50 +CC(C(=O)O)(Cl)Cl,50 +CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,7.5 +O=C(NC)CSP(OC)(OC)=S,5 +C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,0.01 +COC(=O)C1=CC=CC=C1C(=O)OC,2000 +CCOP(=S)(OCC)SCSC(C)(C)C,0.05 +CCC(C)SP(=O)(OCC)SC(C)CC,0.25 +CCOP(=S)(OCC)SCSC(C)(C)C,2 +C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,5 +O=C(O)C(C(C(=O)O)C(O1)CC2)C12,115 +O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,5 +Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,5 +CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,21.5 +CCC(C)N1C(=O)C(=C(NC1=O)C)Br,62.5 +CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,1.5 +CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,12.5 +CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,67 +CCOP(=S)(CC)SC1=CC=CC=C1,5 +CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,2.5 +N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3,5 +CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F,4.6 +CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,10.2 +S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.8 +CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,12.5 +S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),2.25 +CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,79.9 +O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,40 +CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,13.8 +O=C(ON=CC(SC)(C)C)NC,0.1 +ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2,30 +CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C,24 +CC(C)(C)C(=NOC(=O)NC)CSC,6 +CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,45 +CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,250 +C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,10 +CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,250 +CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,83 +C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,36 +CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,13.6 +CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,3.63 +CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,15 +CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C,50 +COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,3 +CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,44.2 +CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,12 +CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C,125 +CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,11.5 +CC1=CC(=C(C(=C1)OC(=O)NC)C)C,59.2 +CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C,150 +CC1=C2C(=CC=C1)SC3=NN=CN23,31 +CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,100 +CCCN(CCC)C(=O)SCC,9 +CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,46 +COP(=S)(OC)Oc1ccc(SC)c(C)c1,3.75 +COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,46.3 +CCSC(=O)N(CC(C)C)CC(C)C,100 +CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,15 +CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,150 +CC1=CC(=CC(=C1C)C)OC(=O)NC,10 +CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,1 +C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,100 +C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,2 +C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],125 +CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC,16.56 +ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl,0.7 +CCN(C1CCCCC1)C(=O)SCC,3 +CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,220.8 +C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,500 +CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C,95 +C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,6.48 +C1=NNC(=N1)N,2.5 +C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,26 +C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,2.5 +FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,1000 +CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,75 +C1=CC(=C(C(=C1)Cl)C#N)Cl,2.5 +C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3,500 +CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,375 +O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,36.86 +C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,757 +CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,46 +CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],202.4 +C1=CC=C(C=C1)C2=CC=CC=C2O,1000 +O=C(N(C)C)Nc(cccc1C(F)(F)F)c1,15 +C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,1 +Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,7.5 +CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C,27.6 +C(=C(I)I)(I)I,50 +C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,0.06 +O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,6.25 +CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,24.5 +CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3,7.5 +CC(C)N(C(=O)CCl)c1ccccc1,23 +CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,500 +CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,19.45 +CN1CN(C(=S)SC1)C,30 +ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,75 +ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,0.2 +CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O,12.5 +CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],29.4 +C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,40 +CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,15.9 +CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,5 +C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,40 +C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],150 +CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],6.25 +CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,500 +OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,2.5 +O=P(O)(O)CCCl,446 +CN(C(=O)NC1=CC=C(C=C1)Br)OC,12.5 +CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,25 +CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O,50 +S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,1.7 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2,12.5 +C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,1.15 +CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],0.46 +COc1c(Cl)ccc(Cl)c1C(=O)(O),115 +CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,2.5 +C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,2.5 +c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,115 +CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],25 +CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,25 +CCNC(=O)NC(=O)C(=NOC)C#N,30.3 +CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],40 +CC1=NC=C(N1CCO)[N+](=O)[O-],150 +O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,500 +CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,100 +CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,4.7 +CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,50 +C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.38 +C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,10 +CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,3.08 +CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,20 +CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,12.5 +CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,1.5 +C1=CC(=CC=C1C(CN)O)O,250 +CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,50 +c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,18.75 +CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],50 +C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,230 +CCCCC1=C(NC(=NC1=O)NCC)C,25 +n(c(nc(n1)NCC)NCC)c1Cl,5.3 +FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C,12.5 +C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,25 +CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],50 +CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,9 +CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl,62.5 +NC(=N)NCCCCCCCCCCCC(OC(=O)C),29 +C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,450 +CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,25 +CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O,25 +CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],50 +CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,67.5 +CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,13.8 +CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,250 +CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,46 +CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,6 +Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,20 +CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,10 +CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl,50 +c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC,25 +CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,3 +COC1=CC(=C(C=C1Cl)OC)Cl,125 +CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,12.5 +n(c(nc(n1)NC(C)C)NCC)c1Cl,25 +CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,39.41 +CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),50 +c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2,12.1 +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,20 +C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,125 +CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],5 +CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],50 +CCSC(=O)N1CCCCCC1,14.81 +CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,48 +ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),15 +COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,140 +CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,25 +CC1=C(C=CC(=C1)Cl)OCC(=O)O,4 +COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,62.25 +C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,2.3 +[O-]Br(=O)=O,6.1 +OP(=O)OCC,400 +COP(N)(=O)SC,0.1 +CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,1.5 +CCOP(=S)(OCC)SCCSCC,0.04 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2 +O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,1500 +CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,10 +CC(C(O)C1OC)OC(C1)(C)OC(C(OC)C2)C(C)OC2(C)OC(C(C)C=CC=C(CO4)C(O)(C4(C)C6O)C(C)(C5=O)C=C6C)C(C)=CCC(C)(OC3(C=CC7C)OC7(C)C(C)CC)CC... <Preview truncated at 128 characters>,2 +O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,35 +S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,1.25 +C(#N)Cl,70 +C(#N)Br,122 +C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,0.25 +c(cccc1)(c1)C(C)C,331 +CCCN(CCC)C(=O)SCC,25 +NC(CCCC1)C1,60 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6 +CC(C)OC(=O)NC1=CC(=CC=C1)Cl,1000 +COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,10 +COC(=O)C1=CC=C(C=C1)C(=O)OC,125 +N(C(=S)NC1)C1,0.25 +O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,2.5 +c(cccc1)(c1)C=C,285 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,250 +C1=CC(=CC=C1N)Cl,12.5 +FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,12.5 +C(Cl)(Br)Br,28.5 +C=C(Cl)Cl,14 +C(C=CCl)Cl,5.1 +COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,50 +Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,50 +O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,470 +O=C(NCCCC1)C1,125 +c(cccc1)(c1)Cl,120 +C(Cl)(Cl)Cl,60 +ClCCl,52.58 +C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,0.125 +OCCO,1000 +O=C(C=C(CC1(C)C)C)C1,179 +C(F)(Cl)(Cl)Cl,349 +CCc1cccc(CC)c1N(COC)C(=O)CCl,14 +c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,5 +n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,125 +O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,7.8 +c(cccc1)(c1)CC,291 +O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,40 +Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,1 +C#N,31 +ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,50 +c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,51.25 +O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,45 +CN(=CC=C1C(C=C2)=CC=N2C)C=C1,3.75 +C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],13.31 +C(=C)Cl,1.3 +C1CCC(=O)CC1,910 +CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,25 +C1=CC(=O)NNC1(=O),500 +CCSC(=O)N1CCCCCC1,2 +C(C(Cl)(Cl)Cl)(O)O,135 +ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,0.025 +Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,10 +c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,9.84 +CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],2 +CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,26 +C[N+](C)(C)CCCl,130 +CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,86 +CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,35.6 +N(c(cccc1)c1)c(cccc2)c2,25 +CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,16.8 +CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,292 +C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,110 +C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,87 +C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,19 +C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,17 +COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,3.6 +CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,370 +CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,411 +C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,36 +CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,18 +CC(C)(C)C1=C(C=CC(=C1)O)O,225 +CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,60 +COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,9 +CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,8.7 +C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,17.3 +CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,28 +C1CC1NC2=NC(=C(C(=N2)N)C#N)N,22 +C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,0.57 +C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,6 +CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,12 +C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,30 +CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,1.7 +C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,2 +c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,15 +CN(=CC=C1C(C=C2)=CC=N2C)C=C1,2.55 +CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,100 +Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,96 +C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,30 +CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,26 +CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,19 +CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,140 +CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,114 +CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,105 +c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,8 +CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,6 +CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,12 +ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,50 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.25 +ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,0.1 +C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,0.25 +C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,4.7 +CCC(=O)Nc1ccc(Cl)c(Cl)c1,76 +C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],140 +C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,2.9 +O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,50 +CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,0.1 +CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,9.8 +Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,5.1 +COP(=O)(NC(=O)(C))SC,2.5 +CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,1.5 +CCOP(=S)(OCC)SCCSCC,0.22 +O=P(O)(O)CCCl,12 +CCCSP(=O)(OCC)SCCC,2.7 +CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,1.7 +COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.72 +OC(=O)C(N)CCP(C)(=O)O,3.5 +OC(=O)CNCP(O)(O)=O,300 +CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,360 +COP(N)(=O)SC,0.29 +CC(=CC(=O)OC)OP(=O)(OC)OC,0.35 +CCOP(=S)(OCC)SCSCC,0.16 +CCOP(=S)(OCC)SCSC(C)(C)C,0.06 +S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),2.58 +CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,1 +CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,5.8 +CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,0.45 +S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,1.6 +CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,2 +COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),9 +CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,4 +CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,1.3 +O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,60 +CC1=CC(=CC(=C1SC)C)OC(=O)NC,9.3 +CNC(=O)ON=C(C)SC,20 +CCCOC(=O)NCCCN(C)C,680 +COC(=O)NC1=NC2=CC=CC=C2N1,75 +CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,12.3 +CNC(=O)CCSCCSP(=O)(OC)OC,0.54 +N(C(=S)SSC(N(C)C)=S)(C)C,12 +C1=NNC(=N1)N,5 +CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),64 +C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,0.3 +O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,7 +N(C(=S)NC1)C1,1.25 +C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,25 +CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,20 +C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,115 +CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,5200 +CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,10 +CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,50 +C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,15 +CC1=NC=C(N1C)[N+](=O)[O-],15 +CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,26 +CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,1 +COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,40 +CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,400 +COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,2 +CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,150 +C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,30 +CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,7 +C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,23 +CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,2.5 +COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.45 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,8 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4 +CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,16.6 +C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],240 +c(cccc1)(c1)C=C,400 diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv new file mode 100644 index 0000000..b24d596 --- /dev/null +++ b/cv/data/csv/LOAEL_constitutional.csv @@ -0,0 +1,440 @@ +SMILES,nB,AMR,nAtom,nAtomLC,LipinskiFailures,nAtomLAC,LipinksiFailures,nAromBond,nHBDon,ALogP,ALogp2,nAtomP,naAromAtom,nRotB,MLogP,XLogP +InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,13.0,35.2267990112305,22.0,0.0,0.0,0.0,,0.0,5.0,-0.613099992275238,0.375891596078873,9.0,0.0,1.0,1.46000003814697,2.08200001716614 +InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,21.0,46.3053016662598,42.0,5.0,1.0,4.0,,6.0,1.0,0.806800007820129,0.650926232337952,13.0,6.0,6.0,2.23000001907349,6.89300012588501 +InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,16.0,47.2397994995117,24.0,7.0,0.0,0.0,,6.0,0.0,3.23790001869202,10.4839963912964,11.0,6.0,4.0,1.46000003814697,3.88100004196167 +InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,16.0,79.6408996582031,44.0,17.0,2.0,4.0,,0.0,0.0,0.0366000011563301,0.00133956002537161,1.0,0.0,12.0,2.23000001907349,5.35799980163574 +InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,22.0,43.9244995117188,32.0,0.0,0.0,0.0,,11.0,2.0,2.1800000667572,4.75239992141724,6.0,6.0,3.0,2.11999988555908,3.16400003433228 +InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,23.0,27.5622005462646,37.0,5.0,0.0,3.0,,12.0,1.0,1.91219997406006,3.6565089225769,7.0,12.0,5.0,2.33999991416931,3.64100003242493 +InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,12.0,25.8628005981445,20.0,2.0,0.0,0.0,,6.0,0.0,1.38499999046326,1.91822504997253,8.0,6.0,2.0,1.89999997615814,2.09999990463257 +InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,12.0,50.2545013427734,35.0,13.0,0.0,4.0,,0.0,1.0,-1.25660002231598,1.57904350757599,0.0,0.0,8.0,2.23000001907349,1.39100003242493 +InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,18.0,77.2726974487305,38.0,19.0,1.0,4.0,,0.0,0.0,1.96410000324249,3.85768890380859,4.0,0.0,11.0,1.57000005245209,2.00699996948242 +InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,30.0,51.8171997070312,46.0,7.0,0.0,0.0,,12.0,2.0,0.106899999082088,0.011427610181272,22.0,12.0,7.0,2.11999988555908,2.54200005531311 +InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,20.0,29.6993007659912,31.0,5.0,0.0,2.0,,12.0,0.0,1.36600005626678,1.86595594882965,9.0,12.0,4.0,2.45000004768372,4.03700017929077 +InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,22.0,43.4238014221191,27.0,0.0,0.0,0.0,,12.0,2.0,4.00139999389648,16.0112018585205,7.0,12.0,2.0,2.00999999046326,3.76799988746643 +InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,19.0,77.7978973388672,27.0,7.0,0.0,2.0,,0.0,0.0,2.72370004653931,7.41854190826416,5.0,0.0,3.0,1.67999994754791,2.76999998092651 +InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,29.0,68.5260009765625,50.0,2.0,0.0,2.0,,6.0,1.0,-0.344700008630753,0.118818089365959,10.0,6.0,4.0,2.77999997138977,1.27499997615814 +InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,14.0,56.019401550293,31.0,4.0,0.0,4.0,,0.0,2.0,-0.300300002098083,0.0901800915598869,3.0,0.0,2.0,1.89999997615814,1.00399994850159 +InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,21.0,48.540699005127,38.0,6.0,0.0,2.0,,6.0,0.0,0.334800004959106,0.112091042101383,13.0,6.0,5.0,2.33999991416931,1.58599996566772 +InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,29.0,36.2949981689453,40.0,4.0,1.0,2.0,,12.0,0.0,2.60640001296997,6.79332113265991,13.0,12.0,7.0,1.89999997615814,6.03599977493286 +InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,17.0,43.2781982421875,35.0,3.0,0.0,2.0,,6.0,0.0,1.28649997711182,1.65508222579956,10.0,6.0,2.0,2.77999997138977,3.07800006866455 +InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.0,30.7637996673584,8.0,6.0,0.0,2.0,,0.0,0.0,2.39919996261597,5.75616073608398,0.0,0.0,1.0,1.24000000953674,2.57599997520447 +InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,21.0,41.7431983947754,33.0,2.0,0.0,0.0,,6.0,1.0,-0.368499994277954,0.135792255401611,9.0,6.0,1.0,2.45000004768372,1.72200000286102 +InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,21.0,38.3995018005371,38.0,8.0,0.0,4.0,,11.0,3.0,1.78110003471375,3.17231726646423,7.0,6.0,5.0,2.33999991416931,2.94400000572205 +InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,23.0,86.5752029418945,49.0,8.0,0.0,4.0,,0.0,1.0,-0.866299986839294,0.750475704669952,8.0,0.0,6.0,2.77999997138977,3.97699999809265 +InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,35.0,42.6431999206543,56.0,10.0,1.0,4.0,,18.0,0.0,0.830699980258942,0.690062463283539,13.0,18.0,10.0,3.54999995231628,7.95599985122681 +InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,12.0,47.146598815918,22.0,0.0,0.0,0.0,,0.0,0.0,-0.374000012874603,0.139875993132591,8.0,0.0,0.0,1.46000003814697,-0.582000017166138 +InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,22.0,23.0795993804932,30.0,6.0,0.0,0.0,,12.0,2.0,0.859499990940094,0.738740265369415,18.0,12.0,4.0,2.23000001907349,4.44299983978271 +InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,16.0,36.6885986328125,31.0,5.0,0.0,0.0,,6.0,1.0,-0.105700001120567,0.0111724901944399,13.0,6.0,4.0,2.11999988555908,3.0090000629425 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,20.0,45.4515991210938,42.0,7.0,1.0,4.0,,6.0,0.0,-1.20840001106262,1.46023058891296,12.0,6.0,10.0,2.77999997138977,5.03399991989136 +InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.0,14.5536003112793,10.0,4.0,0.0,2.0,,0.0,2.0,-0.89740002155304,0.805326759815216,0.0,0.0,1.0,1.46000003814697,-1.20799994468689 +InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,21.0,38.6321983337402,37.0,8.0,0.0,6.0,,11.0,2.0,-0.0283000003546476,0.000800889974925667,6.0,6.0,6.0,2.55999994277954,3.53099989891052 +InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,23.0,50.2018013000488,41.0,7.0,0.0,3.0,,6.0,1.0,-0.91210001707077,0.83192640542984,17.0,6.0,6.0,1.57000005245209,2.01900005340576 +InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,14.0,54.185001373291,30.0,4.0,0.0,2.0,,0.0,3.0,0.658900022506714,0.434149205684662,7.0,0.0,2.0,1.67999994754791,2.18400001525879 +InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,35.0,113.978202819824,86.0,16.0,2.0,13.0,,6.0,0.0,3.67260003089905,13.4879903793335,10.0,6.0,14.0,4.53999996185303,11.6780004501343 +InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,16.0,33.2788009643555,26.0,7.0,0.0,0.0,,6.0,0.0,0.958400011062622,0.918530583381653,14.0,6.0,5.0,1.46000003814697,3.48000001907349 +InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,12.0,23.6714992523193,21.0,3.0,0.0,2.0,,5.0,2.0,-0.419200003147125,0.175728633999825,2.0,0.0,3.0,1.46000003814697,0.017000000923872 +InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,24.0,16.0988006591797,34.0,1.0,0.0,0.0,,18.0,1.0,0.743399977684021,0.552643537521362,6.0,18.0,3.0,2.77999997138977,4.43300008773804 +InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,16.0,39.0466995239258,25.0,9.0,0.0,4.0,,6.0,1.0,2.57139992713928,6.61209774017334,10.0,6.0,3.0,2.11999988555908,3.78900003433228 +InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,9.0,8.47640037536621,14.0,3.0,0.0,0.0,,6.0,2.0,-0.0816000029444695,0.00665856013074517,9.0,6.0,1.0,1.57000005245209,0.0350000001490116 +InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,30.0,64.2880020141602,47.0,6.0,1.0,2.0,,12.0,0.0,1.93729996681213,3.75313138961792,13.0,12.0,7.0,3.22000002861023,7.26100015640259 +InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,23.0,86.4591979980469,46.0,4.0,0.0,3.0,,0.0,0.0,3.76399993896484,14.1676959991455,4.0,0.0,5.0,3.22000002861023,2.9449999332428 +InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,15.0,30.0373992919922,20.0,5.0,0.0,2.0,,6.0,2.0,0.378800004720688,0.143489435315132,8.0,6.0,3.0,1.35000002384186,0.34400001168251 +InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,10.0,30.2665996551514,23.0,11.0,0.0,4.0,,0.0,3.0,-2.27539992332458,5.17744493484497,3.0,0.0,4.0,1.35000002384186,-3.4210000038147 +InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,15.0,75.6871032714844,32.0,16.0,0.0,3.0,,0.0,0.0,2.40720009803772,5.79461193084717,3.0,0.0,6.0,1.89999997615814,3.82399988174438 +InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,27.0,55.7382011413574,54.0,10.0,1.0,2.0,,12.0,1.0,1.35490000247955,1.83575403690338,18.0,12.0,7.0,3.44000005722046,7.81199979782104 +InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,25.0,63.530101776123,50.0,7.0,0.0,3.0,,6.0,0.0,0.469399988651276,0.220336362719536,7.0,6.0,7.0,3.0,4.25299978256226 +InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,24.5312995910645,13.0,7.0,0.0,2.0,,0.0,2.0,-0.504700005054474,0.254722088575363,4.0,0.0,2.0,1.12999999523163,-0.551999986171722 +InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,25.0,52.5158004760742,48.0,6.0,0.0,5.0,,11.0,2.0,-0.00650000013411045,4.22500015702099e-05,11.0,6.0,8.0,2.77999997138977,4.22900009155273 +InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,11.0,11.3299999237061,18.0,2.0,0.0,0.0,,6.0,2.0,-1.54639995098114,2.391352891922,11.0,6.0,1.0,1.57000005245209,1.48099994659424 +InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,5.0,59.7634010314941,6.0,6.0,0.0,2.0,,0.0,0.0,3.35560011863708,11.2600517272949,2.0,0.0,0.0,1.24000000953674,4.80999994277954 +InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,12.0,24.2560005187988,26.0,3.0,0.0,0.0,,6.0,2.0,0.635599970817566,0.403987348079681,8.0,6.0,1.0,2.33999991416931,2.66499996185303 +InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,17.0,40.8891983032227,20.0,5.0,0.0,0.0,,6.0,0.0,2.93129992485046,8.59251976013184,11.0,6.0,2.0,1.67999994754791,3.80200004577637 +InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,24.0,31.7254009246826,39.0,4.0,1.0,3.0,,12.0,1.0,0.914600014686584,0.836493134498596,16.0,12.0,5.0,2.67000007629395,6.71700000762939 +InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,16.0,54.1688003540039,34.0,0.0,0.0,0.0,,0.0,0.0,-0.993799984455109,0.987638413906097,4.0,0.0,0.0,2.55999994277954,2.5699999332428 +InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,19.0,58.717098236084,40.0,2.0,0.0,0.0,,0.0,1.0,-1.19599997997284,1.43041598796844,7.0,0.0,2.0,2.11999988555908,0.925999999046326 +InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,12.0,46.2974014282227,29.0,5.0,0.0,2.0,,0.0,0.0,-0.301899999380112,0.0911436080932617,3.0,0.0,3.0,2.11999988555908,1.94799995422363 +InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,26.0,36.4982986450195,38.0,7.0,0.0,3.0,,12.0,0.0,1.43959999084473,2.07244825363159,14.0,12.0,7.0,2.23000001907349,4.78299999237061 +InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,18.0,41.8664016723633,32.0,9.0,0.0,2.0,,6.0,0.0,1.4592000246048,2.12926459312439,14.0,6.0,7.0,1.67999994754791,4.32600021362305 +InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,16.0,60.3378982543945,33.0,6.0,0.0,3.0,,0.0,4.0,1.18340003490448,1.40043556690216,4.0,0.0,3.0,1.67999994754791,0.544000029563904 +InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,19.0,61.4561996459961,51.0,20.0,1.0,12.0,,0.0,3.0,-3.40750002861023,11.6110563278198,4.0,0.0,15.0,2.55999994277954,4.69399976730347 +InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,32.0,46.2507019042969,43.0,7.0,0.0,0.0,,12.0,2.0,1.05169999599457,1.10607290267944,24.0,12.0,10.0,1.35000002384186,3.45099997520447 +InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,30.0,50.7006988525391,48.0,8.0,1.0,2.0,,12.0,0.0,0.713699996471405,0.509367704391479,12.0,12.0,9.0,2.67000007629395,7.20800018310547 +InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,7.0,34.782600402832,14.0,8.0,0.0,0.0,,0.0,4.0,1.1055999994278,1.22235131263733,6.0,0.0,3.0,1.01999998092651,1.44000005722046 +InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,21.0,37.8013000488281,36.0,8.0,0.0,4.0,,11.0,2.0,2.03340005874634,4.13471555709839,7.0,6.0,5.0,2.33999991416931,2.6029999256134 +InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,24.0,37.7406997680664,42.0,8.0,1.0,2.0,,12.0,0.0,0.353300005197525,0.12482088804245,12.0,12.0,7.0,2.89000010490417,5.42199993133545 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,14.0,23.9768009185791,24.0,4.0,0.0,0.0,,6.0,0.0,0.0223999992012978,0.000501759990584105,12.0,6.0,4.0,2.11999988555908,1.91199994087219 +InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,21.0,39.8827018737793,37.0,7.0,0.0,6.0,,11.0,3.0,0.499099999666214,0.249100804328918,6.0,6.0,6.0,2.33999991416931,3.43899989128113 +InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,30.0,102.640800476074,67.0,7.0,1.0,5.0,,0.0,2.0,0.873000025749207,0.762129008769989,3.0,0.0,4.0,3.76999998092651,8.26299953460693 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,16.4382991790771,5.0,3.0,0.0,0.0,,0.0,0.0,1.07290005683899,1.15111446380615,0.0,0.0,0.0,1.35000002384186,1.51900005340576 +InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,31.0,26.6888999938965,46.0,0.0,1.0,0.0,,18.0,1.0,-0.627399981021881,0.393630772829056,13.0,18.0,5.0,3.22000002861023,7.47100019454956 +InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,13.0,25.766300201416,19.0,2.0,0.0,0.0,,6.0,1.0,1.19700002670288,1.43280899524689,10.0,6.0,2.0,1.78999996185303,1.78100001811981 +InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,11.0,69.2407989501953,24.0,12.0,0.0,0.0,,0.0,0.0,3.15580010414124,9.95907402038574,3.0,0.0,5.0,1.46000003814697,1.54799997806549 +InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,23.0,45.494800567627,39.0,7.0,1.0,3.0,,6.0,0.0,1.12249994277954,1.2600063085556,13.0,6.0,6.0,1.78999996185303,5.04899978637695 +InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,17.0,38.875301361084,25.0,0.0,0.0,0.0,,6.0,3.0,1.89040005207062,3.57361221313477,10.0,6.0,1.0,1.67999994754791,3.24499988555908 +InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,16.0,18.7709999084473,23.0,4.0,0.0,0.0,,11.0,2.0,0.516099989414215,0.266359210014343,15.0,11.0,3.0,1.78999996185303,3.0 +InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,14.0,25.2938003540039,24.0,6.0,0.0,0.0,,6.0,3.0,-1.03740000724792,1.07619881629944,13.0,6.0,3.0,1.46000003814697,-0.0579999983310699 +InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,37.0,74.0213012695312,59.0,7.0,1.0,5.0,,12.0,1.0,3.05649995803833,9.34219264984131,22.0,12.0,8.0,3.10999989509583,10.9490003585815 +InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,22.0,54.2566986083984,34.0,6.0,0.0,3.0,,6.0,1.0,0.912500023841858,0.832656264305115,15.0,6.0,3.0,2.00999999046326,2.7960000038147 +InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,25.0,92.5029983520508,68.0,26.0,2.0,7.0,,0.0,0.0,-2.28920006752014,5.24043655395508,3.0,0.0,19.0,3.44000005722046,7.35599994659424 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,18.0,49.869800567627,38.0,8.0,0.0,2.0,,6.0,0.0,0.475199997425079,0.225815042853355,9.0,6.0,7.0,2.55999994277954,3.94099998474121 +InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,22.0,62.8655014038086,44.0,5.0,0.0,3.0,,6.0,0.0,1.60730004310608,2.58341336250305,12.0,6.0,3.0,2.67000007629395,4.07999992370605 +InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,19.0,43.1482009887695,27.0,2.0,0.0,2.0,,6.0,0.0,2.1431999206543,4.59330606460571,12.0,6.0,2.0,2.11999988555908,2.87299990653992 +InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,15.0,61.7238006591797,36.0,0.0,0.0,0.0,,0.0,0.0,1.37639999389648,1.89447700977325,2.0,0.0,0.0,2.55999994277954,-0.225999996066093 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,9.83769989013672,14.0,0.0,0.0,0.0,,6.0,1.0,-0.00559999980032444,3.13599994115066e-05,7.0,6.0,0.0,1.89999997615814,1.86199998855591 +InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,23.0,30.8542003631592,38.0,5.0,1.0,0.0,,12.0,2.0,1.68270003795624,2.83147931098938,20.0,12.0,5.0,2.55999994277954,5.67000007629395 +InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,12.0,67.4418029785156,30.0,13.0,0.0,2.0,,0.0,0.0,3.01279997825623,9.07696342468262,4.0,0.0,8.0,1.57000005245209,3.80900001525879 +InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,18.0,46.4392013549805,24.0,4.0,0.0,0.0,,6.0,0.0,2.99959993362427,8.99760055541992,12.0,6.0,4.0,1.67999994754791,2.2960000038147 +InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,10.0,11.4413995742798,17.0,3.0,0.0,0.0,,6.0,2.0,-0.989700019359589,0.979506075382233,10.0,6.0,1.0,1.89999997615814,1.64300000667572 +InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,4.0,17.5790004730225,5.0,5.0,0.0,0.0,,0.0,0.0,3.01099991798401,9.06612110137939,0.0,0.0,0.0,1.12999999523163,2.58999991416931 +InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,21.0,78.0286026000977,26.0,0.0,0.0,0.0,,0.0,0.0,3.06080007553101,9.36849689483643,2.0,0.0,0.0,2.11999988555908,4.1560001373291 +InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,12.0,18.3390998840332,16.0,2.0,0.0,0.0,,6.0,1.0,0.692099988460541,0.479002416133881,10.0,6.0,1.0,1.46000003814697,1.84500002861023 +InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,14.0,70.0996017456055,38.0,15.0,0.0,4.0,,0.0,0.0,0.898800015449524,0.807841420173645,3.0,0.0,8.0,2.00999999046326,3.22099995613098 +InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,26.9811992645264,5.0,4.0,0.0,0.0,,0.0,0.0,2.02480006217957,4.09981489181519,0.0,0.0,0.0,1.24000000953674,2.75 +InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,19.0,58.980899810791,40.0,9.0,0.0,2.0,,6.0,0.0,2.5181999206543,6.34133100509644,11.0,6.0,7.0,2.00999999046326,4.2960000038147 +InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,8.0,,11.0,0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,0.0,2.11999988555908, +InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,7.0,23.17919921875,17.0,0.0,0.0,0.0,,0.0,0.0,-1.05820000171661,1.11978721618652,2.0,0.0,0.0,2.00999999046326,0.920000016689301 +InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,20.0,48.8604011535645,36.0,3.0,0.0,0.0,,6.0,2.0,0.479699999094009,0.230112090706825,10.0,6.0,2.0,2.45000004768372,3.97199988365173 +InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,14.0,32.8143997192383,28.0,8.0,0.0,2.0,,6.0,0.0,-0.0401000007987022,0.00160801003221422,9.0,6.0,4.0,2.33999991416931,3.51500010490417 +InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,27.0,35.9766006469727,41.0,8.0,0.0,3.0,,16.0,1.0,0.437799990177155,0.191668838262558,17.0,15.0,7.0,2.67000007629395,4.57600021362305 +InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,11.0,23.3668994903564,23.0,3.0,0.0,3.0,,6.0,0.0,0.855499982833862,0.731880247592926,9.0,6.0,2.0,2.45000004768372,3.97900009155273 +InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,30.0,37.896900177002,56.0,6.0,1.0,3.0,,18.0,0.0,0.82779997587204,0.685252845287323,13.0,18.0,9.0,3.88000011444092,7.69799995422363 +InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,6.0,26.3542995452881,15.0,7.0,0.0,3.0,,0.0,0.0,0.862399995326996,0.743733763694763,5.0,0.0,3.0,1.78999996185303,0.955999970436096 +InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,28.0,59.2405014038086,55.0,10.0,1.0,0.0,,12.0,1.0,2.19140005111694,4.80223417282104,19.0,12.0,6.0,3.32999992370605,6.84600019454956 +InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,11.0,17.4613990783691,22.0,4.0,0.0,2.0,,6.0,3.0,-1.70930004119873,2.92170643806458,7.0,6.0,2.0,2.00999999046326,0.0740000009536743 +InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,15.0,8.65740013122559,18.0,3.0,0.0,0.0,,6.0,0.0,-0.139799997210503,0.0195440407842398,15.0,6.0,3.0,1.12999999523163,2.45700001716614 +InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,26.0,87.4697036743164,49.0,4.0,0.0,3.0,,0.0,0.0,0.976300001144409,0.953161716461182,7.0,0.0,5.0,3.0,3.19700002670288 +InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,17.0,42.0199012756348,29.0,3.0,0.0,0.0,,6.0,1.0,0.391799986362457,0.153507232666016,12.0,6.0,2.0,2.33999991416931,3.7739999294281 +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,21.364200592041,5.0,4.0,0.0,0.0,,0.0,0.0,1.6172000169754,2.6153359413147,0.0,0.0,0.0,1.24000000953674,2.07399988174438 +InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,13.0,51.5987014770508,28.0,14.0,0.0,4.0,,0.0,1.0,0.144099995493889,0.02076480910182,10.0,0.0,5.0,1.46000003814697,0.096000000834465 +InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,21.0,73.127197265625,23.0,0.0,0.0,0.0,,0.0,0.0,3.03819990158081,9.23065948486328,2.0,0.0,0.0,1.67999994754791,3.03200006484985 +InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,18.0,53.0139007568359,33.0,3.0,0.0,0.0,,5.0,2.0,1.30490005016327,1.70276403427124,9.0,5.0,2.0,1.78999996185303,0.728999972343445 +InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,13.0,28.7747993469238,16.0,3.0,0.0,0.0,,6.0,2.0,1.03260004520416,1.06626272201538,10.0,6.0,1.0,1.35000002384186,-1.49800002574921 +InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,36.0,59.1339988708496,65.0,5.0,1.0,2.0,,18.0,2.0,1.32210004329681,1.74794840812683,15.0,18.0,8.0,3.99000000953674,6.76300001144409 +InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,24.0,55.9939002990723,39.0,7.0,0.0,0.0,,6.0,4.0,-0.286500006914139,0.0820822492241859,16.0,6.0,4.0,1.57000005245209,2.26200008392334 +InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,13.0,0.0,22.0,0.0,1.0,0.0,,12.0,0.0,0.0,0.0,12.0,12.0,1.0,2.77999997138977,7.29199981689453 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,25.0,31.7292003631592,35.0,6.0,0.0,3.0,,12.0,1.0,1.18859994411469,1.4127699136734,14.0,12.0,6.0,2.11999988555908,4.46199989318848 +InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,14.0,29.2910995483398,22.0,6.0,0.0,3.0,,6.0,1.0,0.988900005817413,0.977923214435577,7.0,6.0,3.0,1.89999997615814,2.45199990272522 +InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,19.0,36.8404006958008,32.0,5.0,0.0,3.0,,10.0,3.0,0.936999976634979,0.877969026565552,8.0,6.0,5.0,2.11999988555908,3.3840000629425 +InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,11.0,47.5918006896973,20.0,12.0,0.0,2.0,,0.0,1.0,1.23819994926453,1.5331392288208,4.0,0.0,4.0,1.01999998092651,0.52700001001358 +InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,28.0,49.3193016052246,42.0,7.0,0.0,2.0,,12.0,2.0,0.24379999935627,0.0594384409487247,23.0,12.0,8.0,1.78999996185303,2.87100005149841 +InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,24.0,33.7296981811523,43.0,7.0,1.0,4.0,,12.0,0.0,-0.683700025081635,0.467445701360703,12.0,12.0,9.0,3.10999989509583,6.59200000762939 +InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,24.0,35.5013008117676,43.0,9.0,0.0,3.0,,15.0,3.0,-1.00979995727539,1.01969599723816,14.0,12.0,6.0,3.0,3.35999989509583 +InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,15.0,29.0634002685547,30.0,9.0,0.0,2.0,,6.0,5.0,-0.160500004887581,0.0257602501660585,7.0,6.0,6.0,2.00999999046326,3.68300008773804 +InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,8.0,26.2858009338379,19.0,0.0,0.0,0.0,,0.0,1.0,-1.12339997291565,1.26202750205994,3.0,0.0,0.0,1.89999997615814,0.822000026702881 +InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,14.0,35.9198989868164,23.0,3.0,0.0,0.0,,0.0,2.0,-1.59990000724792,2.55967998504639,3.0,0.0,2.0,1.78999996185303,-0.790000021457672 +InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,15.0,39.7386016845703,30.0,5.0,0.0,0.0,,6.0,1.0,2.2121000289917,4.89338636398315,10.0,6.0,3.0,2.23000001907349,3.38800001144409 +InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,29.0,64.5898971557617,48.0,7.0,0.0,3.0,,6.0,4.0,-0.158299997448921,0.0250588897615671,16.0,6.0,7.0,1.67999994754791,4.20699977874756 +InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,19.0,16.0604991912842,31.0,2.0,1.0,0.0,,12.0,0.0,-0.335399985313416,0.11249315738678,13.0,12.0,4.0,2.89000010490417,5.2189998626709 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,6.0,,11.0,7.0,0.0,2.0,,0.0,0.0,,,0.0,0.0,2.0,1.78999996185303, +InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,4.0,1.44289994239807,5.0,5.0,0.0,0.0,,0.0,0.0,-2.40560007095337,5.78691148757935,5.0,0.0,0.0,0.910000026226044,-0.152999997138977 +InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,14.7774000167847,6.0,3.0,0.0,0.0,,0.0,0.0,1.00199997425079,1.00400400161743,2.0,0.0,0.0,1.57000005245209,1.54900002479553 +InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,26.0,37.0429000854492,42.0,3.0,1.0,0.0,,12.0,0.0,0.683600008487701,0.467308968305588,6.0,12.0,3.0,3.0,6.36899995803833 +InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,21.0,47.9664001464844,39.0,15.0,0.0,4.0,,6.0,3.0,-1.27709996700287,1.63098442554474,6.0,6.0,8.0,2.23000001907349,1.92299997806549 +InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,25.0,36.3496017456055,44.0,5.0,1.0,0.0,,12.0,1.0,-0.521000027656555,0.271441012620926,10.0,12.0,5.0,3.10999989509583,6.93499994277954 +InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.0,6.30700016021729,4.0,1.0,0.0,0.0,,0.0,0.0,-0.884100019931793,0.781632781028748,1.0,0.0,0.0,1.46000003814697,0.0209999997168779 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,14.0,31.7504997253418,29.0,5.0,0.0,0.0,,6.0,1.0,2.16120004653931,4.67078542709351,10.0,6.0,2.0,2.33999991416931,3.76600003242493 +InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,7.0,2.56459999084473,13.0,0.0,0.0,0.0,,6.0,1.0,-0.460299998521805,0.211876094341278,7.0,6.0,0.0,2.00999999046326,2.04399991035461 +InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,11.0,44.9238014221191,31.0,2.0,0.0,0.0,,0.0,1.0,0.656300008296967,0.430729687213898,0.0,0.0,1.0,2.45000004768372,3.21099996566772 +InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,19.0,54.7962989807129,41.0,10.0,0.0,3.0,,6.0,0.0,0.817300021648407,0.667979300022125,9.0,6.0,7.0,2.67000007629395,3.6949999332428 +InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,16.0,19.7500991821289,23.0,3.0,0.0,0.0,,6.0,2.0,0.467200011014938,0.218275845050812,15.0,6.0,3.0,1.46000003814697,2.32500004768372 +InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,54.0,103.245101928711,93.0,4.0,2.0,2.0,,24.0,2.0,0.851599991321564,0.725222587585449,20.0,24.0,13.0,4.53999996185303,7.28900003433228 +InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,21.0,38.2630996704102,41.0,10.0,0.0,3.0,,11.0,0.0,-0.189300000667572,0.0358344912528992,11.0,10.0,6.0,3.0,4.91400003433228 +InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,21.0,41.8786010742188,36.0,9.0,0.0,2.0,,11.0,2.0,1.51900005340576,2.30736088752747,8.0,6.0,7.0,1.89999997615814,4.41200017929077 +InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,24.172700881958,5.0,4.0,0.0,0.0,,0.0,0.0,1.82099997997284,3.31604099273682,0.0,0.0,0.0,1.24000000953674,2.41199994087219 +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,11.0,14.5530004501343,19.0,4.0,0.0,0.0,,6.0,1.0,-0.449099987745285,0.201690807938576,10.0,6.0,2.0,2.00999999046326,2.03099989891052 +InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,15.0,32.0586013793945,30.0,5.0,0.0,0.0,,6.0,1.0,0.133300006389618,0.0177688896656036,11.0,6.0,4.0,2.23000001907349,3.23600006103516 +InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,9.0,13.5687999725342,19.0,0.0,0.0,0.0,,6.0,1.0,0.82370001077652,0.678481698036194,7.0,6.0,0.0,2.23000001907349,2.26799988746643 +InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,6.0,27.1746006011963,17.0,7.0,0.0,5.0,,0.0,1.0,0.222499996423721,0.0495062507688999,2.0,0.0,1.0,2.00999999046326,0.763000011444092 +InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,15.0,55.0186004638672,38.0,4.0,0.0,4.0,,0.0,3.0,-1.24339997768402,1.54604351520538,4.0,0.0,4.0,2.23000001907349,2.58200001716614 +InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,24.0,11.3556995391846,34.0,1.0,0.0,0.0,,18.0,1.0,0.478799998760223,0.229249432682991,6.0,18.0,3.0,2.77999997138977,4.2960000038147 +InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,13.0,49.6941986083984,27.0,14.0,0.0,4.0,,0.0,0.0,0.470899999141693,0.221746817231178,10.0,0.0,6.0,1.46000003814697,0.0430000014603138 +InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,13.0,59.0262985229492,32.0,14.0,0.0,4.0,,0.0,1.0,2.17689990997314,4.73889350891113,6.0,0.0,5.0,1.89999997615814,2.37199997901917 +InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,13.0,14.3271999359131,19.0,3.0,0.0,0.0,,6.0,2.0,-1.03629994392395,1.07391774654388,13.0,6.0,2.0,1.57000005245209,1.31900000572205 +InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,15.0,69.2175979614258,34.0,16.0,0.0,3.0,,0.0,1.0,1.00870001316071,1.01747572422028,4.0,0.0,9.0,1.46000003814697,0.861000001430511 +InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,30.0,64.5151977539062,48.0,2.0,0.0,0.0,,6.0,1.0,-1.00709998607635,1.01425039768219,10.0,6.0,3.0,2.77999997138977,1.07400000095367 +InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,12.0,49.7907981872559,33.0,13.0,0.0,3.0,,0.0,1.0,-0.0271000005304813,0.00073441001586616,4.0,0.0,7.0,2.00999999046326,1.29100000858307 +InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,31.0,59.9626998901367,47.0,6.0,1.0,2.0,,12.0,0.0,2.19899988174438,4.83560085296631,13.0,12.0,7.0,3.10999989509583,6.86800003051758 +InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,20.0,55.1116981506348,33.0,8.0,0.0,0.0,,6.0,2.0,0.0930999964475632,0.00866760965436697,11.0,6.0,5.0,1.57000005245209,3.60999989509583 +InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,6.0,27.6229991912842,11.0,7.0,0.0,3.0,,0.0,1.0,0.898899972438812,0.808021187782288,3.0,0.0,1.0,1.35000002384186,0.772000014781952 +InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,15.0,28.8591003417969,21.0,3.0,0.0,0.0,,0.0,0.0,-1.65719997882843,2.74631190299988,4.0,0.0,3.0,0.469999998807907,0.699000000953674 +InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,10.0,42.2757987976074,18.0,11.0,0.0,2.0,,0.0,0.0,1.03320002555847,1.06750226020813,7.0,0.0,4.0,1.12999999523163,1.20700001716614 +InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,19.0,22.4564990997314,35.0,6.0,1.0,2.0,,12.0,0.0,-0.574899971485138,0.330510020256042,6.0,12.0,4.0,3.0,6.21199989318848 +InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,25.0,59.8861999511719,44.0,3.0,1.0,0.0,,6.0,1.0,0.00329999998211861,1.08900003397139e-05,6.0,6.0,3.0,2.67000007629395,5.04899978637695 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,11.273699760437,19.0,3.0,0.0,0.0,,6.0,0.0,0.548799991607666,0.301181435585022,12.0,6.0,2.0,1.57000005245209,2.68199992179871 +InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,29.0,36.6501998901367,45.0,7.0,0.0,0.0,,17.0,1.0,0.581499993801117,0.338142246007919,11.0,12.0,8.0,2.67000007629395,4.63500022888184 +InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,23.0,43.6666984558105,36.0,7.0,0.0,3.0,,6.0,0.0,1.56050002574921,2.4351601600647,13.0,6.0,8.0,1.57000005245209,4.8289999961853 +InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,9.0,11.0087995529175,17.0,0.0,0.0,0.0,,6.0,3.0,-1.96010005474091,3.84199190139771,9.0,6.0,0.0,1.78999996185303,0.202000007033348 +InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,16.0,18.4505004882812,20.0,2.0,0.0,0.0,,11.0,1.0,1.24880003929138,1.55950140953064,13.0,10.0,1.0,2.00999999046326,2.24600005149841 +InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,21.0,92.6307983398438,56.0,22.0,2.0,12.0,,0.0,0.0,2.19770002365112,4.82988548278809,7.0,0.0,11.0,3.22000002861023,5.90500020980835 +InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,16.0,7.79349994659424,20.0,0.0,0.0,0.0,,15.0,3.0,0.59060001373291,0.348808348178864,8.0,11.0,1.0,2.11999988555908,2.50099992752075 +InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,17.0,31.7828998565674,31.0,4.0,0.0,2.0,,6.0,3.0,-1.49530005455017,2.23592209815979,11.0,6.0,7.0,1.78999996185303,0.180999994277954 +InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,25.0,67.8653030395508,41.0,4.0,1.0,3.0,,6.0,0.0,3.73480010032654,13.9487314224243,10.0,6.0,8.0,2.00999999046326,5.88700008392334 +InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,14.0,30.247200012207,19.0,5.0,0.0,2.0,,6.0,1.0,1.63719999790192,2.68042373657227,7.0,6.0,3.0,1.67999994754791,2.0220000743866 +InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,15.0,59.4832000732422,33.0,4.0,0.0,3.0,,0.0,3.0,0.470499992370605,0.221370249986649,7.0,0.0,2.0,1.78999996185303,2.71000003814697 +InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,14.0,42.0513000488281,29.0,8.0,1.0,2.0,,6.0,0.0,1.18789994716644,1.41110646724701,6.0,6.0,5.0,2.11999988555908,5.31199979782104 +InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,8.0,6.7866997718811,15.0,0.0,0.0,0.0,,6.0,2.0,-1.21019995212555,1.46458399295807,8.0,6.0,0.0,1.89999997615814,0.802999973297119 +InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,22.0,42.7491989135742,39.0,7.0,0.0,4.0,,10.0,3.0,-0.240299999713898,0.0577440895140171,11.0,6.0,6.0,2.23000001907349,4.42799997329712 +InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,32.0,64.4520034790039,44.0,3.0,1.0,2.0,,18.0,2.0,3.76570010185242,14.1804962158203,16.0,18.0,5.0,3.0,6.67799997329712 +InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,31.0,43.6910018920898,43.0,9.0,1.0,2.0,,12.0,0.0,1.61039996147156,2.59338808059692,19.0,12.0,10.0,2.11999988555908,5.46500015258789 +InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,11.0,27.0412006378174,14.0,3.0,0.0,0.0,,6.0,0.0,2.22189998626709,4.93683958053589,6.0,6.0,1.0,1.57000005245209,3.79099988937378 +InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,20.0,51.5334014892578,41.0,12.0,0.0,3.0,,6.0,0.0,0.300999999046326,0.090600997209549,9.0,6.0,7.0,2.55999994277954,2.32999992370605 +InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,18.0,56.3139991760254,29.0,9.0,0.0,2.0,,6.0,0.0,3.52810001373291,12.4474897384644,11.0,6.0,6.0,1.46000003814697,4.21600008010864 +InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,9.0,13.5687999725342,19.0,0.0,0.0,0.0,,6.0,1.0,0.82370001077652,0.678481698036194,7.0,6.0,0.0,2.23000001907349,2.69000005722046 +InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,13.0,22.3787994384766,25.0,6.0,0.0,3.0,,6.0,1.0,-0.77649998664856,0.602952241897583,10.0,6.0,4.0,2.23000001907349,2.17199993133545 +InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,20.0,26.8286991119385,33.0,4.0,0.0,0.0,,12.0,2.0,-0.807399988174438,0.651894748210907,17.0,12.0,3.0,2.00999999046326,1.73399996757507 +InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,22.0,39.1435012817383,36.0,5.0,1.0,2.0,,12.0,0.0,1.55030000209808,2.40342998504639,7.0,12.0,5.0,2.67000007629395,5.94000005722046 +InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,19.0,75.8010025024414,22.0,0.0,0.0,0.0,,0.0,0.0,4.0327000617981,16.2626686096191,2.0,0.0,0.0,1.78999996185303,3.54999995231628 +InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,23.0,69.6635971069336,55.0,4.0,1.0,3.0,,6.0,0.0,1.90649998188019,3.63474225997925,6.0,6.0,5.0,3.44000005722046,7.14300012588501 +InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,16.0,40.5397987365723,34.0,5.0,0.0,0.0,,6.0,1.0,1.73699998855591,3.01716899871826,11.0,6.0,3.0,2.33999991416931,2.61999988555908 +InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,14.0,2.88579988479614,20.0,3.0,0.0,0.0,,11.0,0.0,-0.0465999990701675,0.00217155995778739,13.0,10.0,1.0,2.23000001907349,4.55900001525879 +InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,20.0,14.743200302124,23.0,2.0,0.0,0.0,,11.0,1.0,1.76629996299744,3.11981558799744,8.0,6.0,1.0,2.11999988555908,1.99300003051758 +InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,17.0,38.7808990478516,29.0,7.0,0.0,0.0,,6.0,0.0,1.6003999710083,2.56128025054932,14.0,6.0,5.0,1.57000005245209,3.59200000762939 +InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,20.0,31.1040000915527,25.0,2.0,0.0,0.0,,12.0,0.0,2.55200004577637,6.51270389556885,15.0,12.0,2.0,2.00999999046326,4.17799997329712 +InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,23.0,32.2939987182617,41.0,9.0,0.0,2.0,,12.0,1.0,0.312700003385544,0.0977812930941582,14.0,12.0,8.0,2.77999997138977,4.96299982070923 +InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,11.0,16.4850997924805,15.0,0.0,0.0,0.0,,10.0,1.0,1.10160005092621,1.21352255344391,9.0,9.0,0.0,1.89999997615814,2.52800011634827 +InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,29.0,57.1800003051758,49.0,4.0,0.0,3.0,,12.0,0.0,0.0636999979615211,0.00405769003555179,19.0,12.0,6.0,3.10999989509583,3.55299997329712 +InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,18.0,34.1375007629395,27.0,4.0,0.0,0.0,,6.0,1.0,-0.171800002455711,0.0295152403414249,7.0,6.0,4.0,1.57000005245209,2.48499989509583 +InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,22.0,89.3193969726562,51.0,8.0,0.0,4.0,,0.0,0.0,0.182099997997284,0.0331604108214378,3.0,0.0,9.0,2.77999997138977,3.06900000572205 +InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,14.0,33.6021003723145,24.0,6.0,0.0,0.0,,6.0,1.0,1.61870002746582,2.62018966674805,10.0,6.0,2.0,1.89999997615814,3.28600001335144 +InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,20.0,42.9626998901367,34.0,3.0,0.0,0.0,,6.0,2.0,-0.758599996566772,0.575473964214325,14.0,6.0,3.0,2.23000001907349,1.81400001049042 +InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,13.0,72.6323013305664,33.0,14.0,0.0,2.0,,0.0,0.0,3.03049993515015,9.18393039703369,4.0,0.0,9.0,1.67999994754791,4.16699981689453 +InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,24.0,47.2895011901855,51.0,3.0,1.0,3.0,,12.0,2.0,1.13940000534058,1.29823231697083,7.0,12.0,4.0,3.54999995231628,7.31699991226196 +InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.0,18.7336006164551,12.0,0.0,0.0,0.0,,0.0,4.0,-0.884400010108948,0.782163381576538,5.0,0.0,0.0,1.24000000953674,0.347000002861023 +InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,27.0,63.9749984741211,42.0,8.0,0.0,3.0,,6.0,1.0,2.48460006713867,6.17323732376099,11.0,6.0,7.0,1.89999997615814,4.11600017547607 +InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,25.0,23.7744007110596,31.0,3.0,1.0,0.0,,12.0,1.0,1.40190005302429,1.96532356739044,19.0,12.0,5.0,1.89999997615814,5.01800012588501 +InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,25.0,42.9626998901367,40.0,3.0,0.0,0.0,,11.0,2.0,-0.758599996566772,0.575473964214325,18.0,10.0,3.0,2.67000007629395,3.44199991226196 +InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,14.0,34.8596000671387,14.0,2.0,0.0,0.0,,6.0,0.0,3.0466001033783,9.28177165985107,10.0,6.0,0.0,1.67999994754791,1.87600004673004 +InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,12.0,36.4584999084473,20.0,4.0,0.0,2.0,,0.0,4.0,-1.75929999351501,3.09513640403748,7.0,0.0,2.0,1.46000003814697,-0.178000003099442 +InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,25.0,45.0452995300293,40.0,5.0,0.0,3.0,,6.0,0.0,1.00969994068146,1.01949405670166,13.0,6.0,8.0,1.89999997615814,4.80200004577637 +InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,18.0,63.0660018920898,35.0,9.0,0.0,2.0,,5.0,2.0,1.87080001831055,3.4998927116394,5.0,0.0,7.0,1.46000003814697,3.26799988746643 +InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,7.0,22.17799949646,20.0,0.0,0.0,0.0,,0.0,1.0,-2.24029994010925,5.01894426345825,0.0,0.0,0.0,2.00999999046326,1.26199996471405 +InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,28.0,41.6200981140137,47.0,10.0,1.0,4.0,,12.0,0.0,0.0798999965190887,0.00638400996103883,14.0,12.0,10.0,2.67000007629395,6.03700017929077 +InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,5.0,20.5160999298096,14.0,6.0,0.0,3.0,,0.0,3.0,-1.40810000896454,1.98274564743042,0.0,0.0,2.0,1.46000003814697,-1.87999999523163 +InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,20.0,44.4603996276855,29.0,0.0,0.0,0.0,,6.0,0.0,1.73090004920959,2.99601483345032,11.0,6.0,1.0,2.33999991416931,1.98599994182587 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,32.0,48.3504981994629,46.0,10.0,1.0,3.0,,12.0,0.0,1.70640003681183,2.91180086135864,19.0,12.0,10.0,2.23000001907349,5.99100017547607 +InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,19.0,56.3366012573242,41.0,10.0,0.0,2.0,,6.0,1.0,1.09739995002747,1.20428681373596,11.0,6.0,7.0,2.23000001907349,3.23099994659424 +InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,16.0,32.5643997192383,30.0,5.0,0.0,2.0,,6.0,0.0,0.52319997549057,0.273738235235214,12.0,6.0,6.0,2.33999991416931,3.1800000667572 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,18.0,49.3152008056641,38.0,9.0,0.0,2.0,,6.0,0.0,1.06070005893707,1.12508451938629,9.0,6.0,7.0,2.55999994277954,3.79500007629395 +InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,18.0,39.6283988952637,35.0,6.0,0.0,3.0,,6.0,0.0,-0.63239997625351,0.399929761886597,12.0,6.0,8.0,2.33999991416931,2.46600008010864 +InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,25.0,13.4840002059937,35.0,3.0,0.0,0.0,,17.0,2.0,-1.00179994106293,1.00360321998596,23.0,16.0,3.0,2.45000004768372,4.17700004577637 +InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,13.0,46.6750984191895,24.0,14.0,0.0,3.0,,0.0,2.0,-0.285199999809265,0.0813390389084816,11.0,0.0,4.0,1.46000003814697,-0.00499999988824129 +InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,11.0,50.0533981323242,26.0,12.0,0.0,3.0,,0.0,1.0,1.48800003528595,2.21414399147034,6.0,0.0,4.0,1.67999994754791,2.26799988746643 +InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,28.0,50.363899230957,39.0,3.0,0.0,2.0,,12.0,3.0,0.758300006389618,0.575018882751465,11.0,12.0,3.0,2.33999991416931,3.66700005531311 +InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,20.0,43.418098449707,36.0,9.0,0.0,2.0,,6.0,0.0,0.23029999434948,0.053038090467453,12.0,6.0,9.0,2.33999991416931,2.88299989700317 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,14.0,23.9768009185791,24.0,4.0,0.0,0.0,,6.0,0.0,0.0223999992012978,0.000501759990584105,12.0,6.0,4.0,2.11999988555908,2.33400011062622 +InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,14.0,3.29999995231628,24.0,0.0,0.0,0.0,,12.0,1.0,-0.420399993658066,0.176736161112785,13.0,12.0,2.0,2.67000007629395,4.90999984741211 +InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,24.0,75.2729034423828,58.0,17.0,1.0,12.0,,0.0,3.0,-4.31040000915527,18.5795478820801,3.0,0.0,14.0,2.77999997138977,4.0939998626709 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,32.0,48.3504981994629,46.0,10.0,1.0,3.0,,12.0,0.0,1.70640003681183,2.91180086135864,19.0,12.0,10.0,2.23000001907349,5.99100017547607 +InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,20.0,86.9989013671875,39.0,21.0,0.0,0.0,,0.0,0.0,2.10220003128052,4.41924476623535,6.0,0.0,10.0,1.35000002384186,2.70099997520447 +InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,24.0,45.5894012451172,34.0,4.0,1.0,2.0,,11.0,0.0,2.98320007324219,8.89948177337646,6.0,6.0,5.0,2.23000001907349,5.15700006484985 +InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,23.0,43.5527992248535,38.0,8.0,1.0,2.0,,12.0,1.0,0.993499994277954,0.987042248249054,6.0,12.0,5.0,2.77999997138977,5.29500007629395 +InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,13.0,30.1555004119873,22.0,5.0,0.0,3.0,,6.0,1.0,1.49310004711151,2.22934770584106,9.0,6.0,2.0,2.00999999046326,3.07399988174438 +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,12.0,30.642599105835,13.0,0.0,0.0,0.0,,6.0,1.0,3.26119995117188,10.635425567627,7.0,6.0,0.0,1.46000003814697,2.31299996376038 +InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,25.0,66.0001983642578,54.0,12.0,1.0,4.0,,6.0,0.0,-1.3944000005722,1.94435131549835,8.0,6.0,13.0,3.0,3.76500010490417 +InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,28.0,50.3186988830566,44.0,8.0,0.0,0.0,,12.0,1.0,-1.03289997577667,1.06688237190247,23.0,12.0,7.0,1.78999996185303,2.59100008010864 +InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,11.0,18.8537006378174,22.0,2.0,0.0,0.0,,6.0,1.0,-0.853500008583069,0.728462278842926,9.0,6.0,2.0,2.00999999046326,0.878000020980835 +InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,17.0,69.9196014404297,37.0,18.0,0.0,4.0,,0.0,0.0,1.00569999217987,1.01143252849579,10.0,0.0,8.0,1.67999994754791,1.07700002193451 +InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,8.0,5.12919998168945,12.0,0.0,0.0,0.0,,6.0,2.0,-0.92059999704361,0.847504377365112,8.0,6.0,0.0,1.46000003814697,0.00800000037997961 +InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,70.0,229.431701660156,137.0,4.0,1.0,0.0,,0.0,3.0,-0.0340999998152256,0.00116281001828611,4.0,0.0,8.0,5.19999980926514,2.40199995040894 +InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,35.0,87.268798828125,56.0,3.0,1.0,0.0,,6.0,6.0,-3.39549994468689,11.5294198989868,12.0,6.0,1.0,2.77999997138977,0.987999975681305 +InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,17.0,26.0317001342773,21.0,0.0,0.0,0.0,,11.0,0.0,2.21810007095337,4.91996765136719,10.0,10.0,0.0,2.00999999046326,2.2279999256134 +InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,15.0,35.2211990356445,25.0,7.0,0.0,0.0,,6.0,1.0,1.46459996700287,2.14505314826965,11.0,6.0,3.0,1.78999996185303,2.39100003242493 +InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,20.0,42.8543014526367,33.0,8.0,0.0,2.0,,6.0,2.0,2.51440000534058,6.3222074508667,13.0,6.0,4.0,1.67999994754791,2.80900001525879 +InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,22.0,11.2312002182007,28.0,0.0,1.0,0.0,,18.0,0.0,1.48860001564026,2.21592998504639,18.0,18.0,2.0,2.33999991416931,5.38399982452393 +InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,28.0,48.3031997680664,49.0,6.0,1.0,2.0,,12.0,0.0,1.31610000133514,1.73211920261383,13.0,12.0,6.0,3.44000005722046,6.64499998092651 +InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,22.0,46.5373992919922,43.0,9.0,0.0,5.0,,11.0,3.0,1.89810001850128,3.60278367996216,6.0,6.0,6.0,2.67000007629395,3.82399988174438 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,25.0,28.1646995544434,35.0,3.0,1.0,2.0,,12.0,0.0,1.84029996395111,3.38670420646667,17.0,12.0,6.0,2.11999988555908,5.76000022888184 +InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,13.0,63.1865997314453,37.0,14.0,0.0,3.0,,0.0,0.0,1.99590003490448,3.98361682891846,3.0,0.0,7.0,2.33999991416931,2.88199996948242 +InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,27.0,78.1909027099609,58.0,15.0,2.0,4.0,,6.0,0.0,0.357100009918213,0.12752041220665,11.0,6.0,11.0,3.0,5.70699977874756 +InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,20.0,38.7178001403809,33.0,6.0,0.0,3.0,,11.0,1.0,2.02800011634827,4.11278390884399,6.0,6.0,6.0,2.45000004768372,3.05900001525879 +InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,23.0,37.5858001708984,38.0,8.0,0.0,2.0,,12.0,1.0,0.704500019550323,0.496320247650146,6.0,12.0,5.0,2.77999997138977,4.61899995803833 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,14.0,31.7504997253418,29.0,5.0,0.0,0.0,,6.0,1.0,2.16120004653931,4.67078542709351,10.0,6.0,2.0,2.33999991416931,3.97699999809265 +InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,16.0,47.7263984680176,23.0,7.0,0.0,0.0,,6.0,0.0,3.02729988098145,9.1645450592041,11.0,6.0,4.0,1.24000000953674,3.36999988555908 +InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,18.0,95.0817031860352,41.0,19.0,1.0,2.0,,0.0,0.0,4.13350009918213,17.085823059082,4.0,0.0,12.0,1.35000002384186,4.97800016403198 +InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,14.0,29.7325000762939,28.0,4.0,0.0,2.0,,6.0,2.0,-0.623000025749207,0.388128995895386,11.0,6.0,3.0,2.11999988555908,1.57799994945526 +InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,24.0,26.5088005065918,34.0,0.0,0.0,0.0,,12.0,5.0,-2.92689990997314,8.56674385070801,11.0,12.0,1.0,2.33999991416931,0.0280000008642673 +InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,28.0,54.2809982299805,46.0,4.0,1.0,2.0,,12.0,0.0,1.8532999753952,3.43472099304199,13.0,12.0,7.0,3.22000002861023,7.31300020217896 +InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,3.0,2.88579988479614,4.0,4.0,0.0,0.0,,0.0,0.0,-0.840699970722198,0.70677649974823,4.0,0.0,0.0,1.01999998092651,0.0520000010728836 +InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,12.0,38.7957992553711,26.0,4.0,0.0,0.0,,0.0,0.0,-0.0710000023245811,0.00504099996760488,3.0,0.0,2.0,1.89999997615814,1.24000000953674 +InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,10.0,42.6464004516602,24.0,0.0,0.0,0.0,,0.0,0.0,1.94889998435974,3.79821109771729,4.0,0.0,0.0,2.33999991416931,1.98199999332428 +InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0,33.6935997009277,12.0,0.0,0.0,0.0,,6.0,0.0,4.4657998085022,19.9433689117432,6.0,6.0,0.0,1.46000003814697,3.37199997901917 +InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,16.0,15.2441997528076,26.0,5.0,0.0,0.0,,11.0,1.0,0.235200002789497,0.0553190410137177,14.0,10.0,2.0,2.45000004768372,4.6729998588562 +InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,31.0,59.0013999938965,51.0,7.0,1.0,3.0,,12.0,0.0,3.1356999874115,9.83261489868164,12.0,12.0,7.0,3.32999992370605,9.56599998474121 +InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,22.0,54.2957992553711,26.0,2.0,0.0,0.0,,6.0,0.0,-0.017000000923872,0.000288999988697469,12.0,6.0,0.0,2.33999991416931,1.3400000333786 +InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,18.0,8.44419956207275,27.0,0.0,0.0,0.0,,16.0,2.0,-1.49979996681213,2.24940013885498,16.0,14.0,0.0,2.55999994277954,2.17400002479553 +InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,14.0,31.55419921875,25.0,7.0,0.0,0.0,,6.0,1.0,0.311599999666214,0.0970945581793785,11.0,6.0,4.0,1.89999997615814,2.16700005531311 +InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,21.0,43.2212982177734,33.0,3.0,0.0,0.0,,6.0,2.0,0.273200005292892,0.0746382400393486,10.0,6.0,3.0,1.89999997615814,3.23200011253357 +InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,9.0,40.3573989868164,20.0,10.0,0.0,0.0,,0.0,1.0,0.972699999809265,0.946145296096802,6.0,0.0,3.0,1.46000003814697,1.63300001621246 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,7.0,5.61560010910034,12.0,0.0,0.0,0.0,,6.0,0.0,0.744300007820129,0.553982496261597,6.0,6.0,0.0,2.00999999046326,3.1029999256134 +InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,11.0,52.271598815918,31.0,12.0,0.0,3.0,,0.0,0.0,0.376700013875961,0.141902893781662,3.0,0.0,7.0,2.11999988555908,2.28800010681152 +InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.0,10.1471996307373,16.0,2.0,0.0,2.0,,6.0,0.0,0.707499980926514,0.500556230545044,8.0,6.0,1.0,2.33999991416931,4.9539999961853 +InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,29.0,50.951301574707,46.0,8.0,0.0,0.0,,12.0,2.0,-0.58050000667572,0.336980253458023,15.0,12.0,9.0,1.89999997615814,2.59200000762939 +InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.0,7.0145001411438,3.0,1.0,0.0,0.0,,0.0,0.0,0.567499995231628,0.322056263685226,1.0,0.0,0.0,1.46000003814697,-0.35699999332428 +InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,24.0,44.2122001647949,39.0,3.0,0.0,3.0,,11.0,2.0,0.661700010299683,0.437846899032593,6.0,6.0,5.0,2.33999991416931,3.16300010681152 +InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,11.0,55.2911987304688,24.0,12.0,0.0,2.0,,0.0,1.0,1.04579997062683,1.09369766712189,4.0,0.0,5.0,1.24000000953674,1.48300004005432 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,14.0,2.56459999084473,23.0,0.0,1.0,0.0,,12.0,1.0,-0.460299998521805,0.211876094341278,13.0,12.0,1.0,2.67000007629395,5.06300020217896 +InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,16.0,29.2595996856689,29.0,5.0,0.0,2.0,,6.0,0.0,0.104999996721745,0.0110250003635883,6.0,6.0,4.0,2.45000004768372,3.40100002288818 +InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,23.0,23.3178997039795,33.0,5.0,0.0,0.0,,16.0,3.0,1.16209995746613,1.3504763841629,8.0,12.0,4.0,2.45000004768372,4.73099994659424 +InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,9.0,41.1959991455078,20.0,10.0,0.0,0.0,,0.0,1.0,-0.0861999988555908,0.00743043981492519,6.0,0.0,3.0,1.24000000953674,0.314999997615814 +InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,39.0,67.4766006469727,53.0,7.0,1.0,0.0,,12.0,0.0,2.5239999294281,6.37057590484619,22.0,12.0,9.0,2.33999991416931,5.29500007629395 +InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,21.0,22.4715995788574,30.0,4.0,0.0,0.0,,12.0,1.0,0.0103000001981854,0.00010609000310069,12.0,12.0,2.0,2.67000007629395,3.44099998474121 +InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,33.0,59.9276008605957,50.0,7.0,1.0,3.0,,12.0,0.0,2.20560002326965,4.86467123031616,13.0,12.0,8.0,3.10999989509583,7.07499980926514 +InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,23.0,76.3994979858398,47.0,17.0,0.0,3.0,,6.0,1.0,0.549700021743774,0.302170097827911,10.0,6.0,10.0,2.00999999046326,4.96400022506714 +InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,10.0,20.7283992767334,23.0,0.0,0.0,0.0,,6.0,1.0,1.17610001564026,1.38321125507355,7.0,6.0,0.0,2.33999991416931,2.73499989509583 +InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,24.0,55.470401763916,35.0,5.0,0.0,0.0,,6.0,2.0,1.00380003452301,1.00761449337006,15.0,6.0,4.0,1.35000002384186,2.59899997711182 +InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,22.0,92.5983963012695,36.0,8.0,0.0,2.0,,0.0,2.0,2.3024001121521,5.3010458946228,3.0,0.0,6.0,1.24000000953674,3.22199988365173 +InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,21.0,76.9888000488281,25.0,0.0,0.0,0.0,,0.0,0.0,2.16599988937378,4.69155597686768,4.0,0.0,0.0,1.35000002384186,0.83899998664856 +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,25.2765998840332,9.0,5.0,0.0,3.0,,0.0,0.0,1.51820003986359,2.30493116378784,2.0,0.0,1.0,1.57000005245209,2.09899997711182 +InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,32.0,79.6128997802734,49.0,6.0,1.0,2.0,,12.0,0.0,3.50559997558594,12.289231300354,13.0,12.0,8.0,3.0,9.23200035095215 +InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,22.0,38.99169921875,40.0,6.0,0.0,3.0,,12.0,0.0,0.834100008010864,0.695722818374634,13.0,12.0,3.0,3.0,4.46299982070923 +InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,23.0,88.9957962036133,48.0,4.0,0.0,3.0,,0.0,0.0,3.57159996032715,12.756326675415,4.0,0.0,6.0,3.22000002861023,3.71399998664856 +InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,14.0,30.638599395752,26.0,7.0,0.0,3.0,,6.0,1.0,1.26569998264313,1.60199654102325,10.0,6.0,3.0,2.11999988555908,3.77900004386902 +InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,27.0,58.5063018798828,51.0,4.0,1.0,3.0,,11.0,0.0,2.28239989280701,5.20934963226318,6.0,6.0,7.0,3.54999995231628,7.11299991607666 +InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,14.0,30.7338008880615,18.0,5.0,0.0,2.0,,6.0,1.0,1.42659997940063,2.03518748283386,7.0,6.0,3.0,1.46000003814697,1.5110000371933 +InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,22.0,54.8120994567871,46.0,2.0,1.0,0.0,,6.0,0.0,1.50440001487732,2.26321935653687,6.0,6.0,4.0,3.22000002861023,5.31500005722046 +InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,21.0,59.1642990112305,43.0,11.0,0.0,2.0,,6.0,0.0,0.581300020217896,0.337909698486328,9.0,6.0,9.0,2.67000007629395,4.11999988555908 +InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,21.0,43.2491989135742,38.0,8.0,0.0,5.0,,11.0,3.0,1.82400000095367,3.32697606086731,10.0,6.0,4.0,2.55999994277954,3.71000003814697 +InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,14.0,58.6533012390137,32.0,3.0,0.0,0.0,,0.0,3.0,0.739300012588501,0.546564519405365,4.0,0.0,2.0,1.67999994754791,1.3860000371933 +InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,23.0,44.2360992431641,37.0,7.0,0.0,3.0,,6.0,0.0,2.53629994392395,6.43281745910645,13.0,6.0,7.0,1.78999996185303,4.17199993133545 +InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,18.0,63.0668983459473,34.0,11.0,1.0,2.0,,6.0,0.0,3.40440011024475,11.5899391174316,6.0,6.0,8.0,1.89999997615814,5.39900016784668 +InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,21.0,33.8045997619629,30.0,0.0,0.0,0.0,,11.0,2.0,1.24839997291565,1.55850255489349,6.0,6.0,3.0,2.00999999046326,1.77600002288818 +InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,25.0,31.4750995635986,30.0,6.0,0.0,0.0,,12.0,2.0,3.11640000343323,9.71194934844971,18.0,12.0,3.0,1.89999997615814,4.26200008392334 +InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,4.0,17.396900177002,8.0,5.0,0.0,2.0,,0.0,1.0,0.302700012922287,0.0916272923350334,3.0,0.0,1.0,1.35000002384186,0.157000005245209 +InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,46.0,34.244800567627,62.0,3.0,2.0,0.0,,28.0,5.0,-2.45230007171631,6.01377534866333,40.0,26.0,7.0,2.77999997138977,5.38899993896484 +InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,9.0,14.2678003311157,21.0,3.0,1.0,3.0,,6.0,0.0,0.572899997234344,0.328214406967163,6.0,6.0,1.0,2.45000004768372,5.46199989318848 +InChI%3D1S%2FCClN%2Fc2-1-3,2.0,12.7918996810913,3.0,3.0,0.0,0.0,,0.0,0.0,0.620500028133392,0.38502025604248,1.0,0.0,0.0,1.35000002384186,0.426999986171722 +InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,27.0,62.36669921875,45.0,7.0,1.0,0.0,,6.0,4.0,-1.01960003376007,1.03958415985107,19.0,6.0,6.0,1.67999994754791,1.93499994277954 +InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,10.0,17.4298000335693,13.0,2.0,0.0,0.0,,6.0,0.0,1.52330005168915,2.32044291496277,8.0,6.0,0.0,1.89999997615814,2.33599996566772 +InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,19.0,59.0045013427734,39.0,7.0,0.0,2.0,,6.0,0.0,2.16310000419617,4.6790018081665,12.0,6.0,7.0,1.78999996185303,3.20300006866455 +InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,5.0,15.0614004135132,13.0,6.0,0.0,2.0,,0.0,1.0,0.24549999833107,0.0602702498435974,4.0,0.0,2.0,1.24000000953674,-0.837999999523163 +InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,22.0,60.4314002990723,36.0,8.0,0.0,0.0,,6.0,2.0,1.97880005836487,3.9156494140625,18.0,6.0,6.0,1.67999994754791,3.03800010681152 +InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,22.0,48.8647994995117,38.0,8.0,0.0,5.0,,11.0,3.0,2.5683000087738,6.59616470336914,10.0,6.0,4.0,2.45000004768372,3.80599999427795 +InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,23.0,62.7459983825684,40.0,9.0,0.0,2.0,,6.0,0.0,2.13529992103577,4.55950593948364,14.0,6.0,6.0,2.11999988555908,4.45699977874756 +InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,11.0,12.6099996566772,19.0,3.0,0.0,0.0,,6.0,1.0,-0.154499992728233,0.023870250210166,10.0,6.0,1.0,1.78999996185303,1.76499998569489 +InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,17.0,43.7160987854004,23.0,5.0,0.0,2.0,,6.0,0.0,2.46140003204346,6.05848979949951,6.0,6.0,3.0,1.89999997615814,4.5019998550415 +InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,22.0,66.8221969604492,46.0,10.0,1.0,2.0,,6.0,1.0,0.622699975967407,0.387755304574966,14.0,6.0,9.0,2.33999991416931,5.35500001907349 +InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,16.0,28.8055000305176,27.0,6.0,0.0,0.0,,6.0,1.0,1.22819995880127,1.50847518444061,10.0,6.0,3.0,1.89999997615814,4.20800018310547 +InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,19.0,54.4082984924316,32.0,12.0,0.0,0.0,,6.0,0.0,2.80159997940063,7.84896278381348,11.0,6.0,5.0,1.57000005245209,4.18100023269653 +InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,4.0,22.2140007019043,5.0,5.0,0.0,0.0,,0.0,0.0,3.29780006408691,10.8754844665527,0.0,0.0,0.0,1.12999999523163,2.72699999809265 +InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,12.0,60.9308013916016,32.0,13.0,0.0,3.0,,0.0,0.0,0.920199990272522,0.846768021583557,3.0,0.0,8.0,1.78999996185303,2.62700009346008 +InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,53.0,180.300003051758,103.0,2.0,2.0,0.0,,0.0,7.0,-1.67079997062683,2.79157257080078,8.0,0.0,3.0,3.88000011444092,2.33299994468689 +InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,28.0,62.4914016723633,41.0,7.0,1.0,3.0,,6.0,0.0,5.05450010299683,25.5479698181152,6.0,6.0,6.0,2.23000001907349,5.32800006866455 +InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,24.0,46.3712997436523,41.0,7.0,0.0,3.0,,6.0,1.0,-0.181999996304512,0.0331239998340607,14.0,6.0,8.0,1.67999994754791,4.6729998588562 +InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,23.0,95.9421997070312,49.0,9.0,0.0,3.0,,0.0,1.0,0.223800003528595,0.0500864386558533,8.0,0.0,9.0,2.67000007629395,4.64900016784668 +InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,16.0,49.3852996826172,31.0,7.0,0.0,0.0,,6.0,0.0,2.33990001678467,5.47513198852539,11.0,6.0,5.0,1.89999997615814,4.07200002670288 +InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,24.0,51.3554000854492,39.0,9.0,0.0,3.0,,11.0,1.0,1.24919998645782,1.56050062179565,8.0,11.0,8.0,2.23000001907349,2.91199994087219 +InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,29.0,39.1697998046875,38.0,7.0,0.0,0.0,,12.0,1.0,0.591000020503998,0.349281013011932,22.0,12.0,6.0,1.67999994754791,4.98600006103516 +InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,10.0,17.3791999816895,17.0,2.0,0.0,0.0,,5.0,1.0,0.120200000703335,0.0144480401650071,8.0,5.0,1.0,1.46000003814697,0.726000010967255 +InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,5.0,15.5367002487183,13.0,6.0,0.0,0.0,,0.0,0.0,0.24609999358654,0.060565210878849,4.0,0.0,2.0,1.24000000953674,-0.741999983787537 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,8.0,11.2312002182007,12.0,0.0,0.0,0.0,,6.0,0.0,1.48860001564026,2.21592998504639,6.0,6.0,0.0,1.89999997615814,2.98799991607666 +InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,23.0,62.442699432373,42.0,4.0,0.0,3.0,,6.0,1.0,2.57069993019104,6.60849857330322,12.0,6.0,4.0,2.33999991416931,4.80900001525879 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,6.0,32.1301002502441,20.0,7.0,0.0,2.0,,0.0,0.0,-0.369500011205673,0.136530250310898,0.0,0.0,2.0,1.78999996185303,0.637000024318695 +InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,6.0,29.2457008361816,10.0,7.0,0.0,2.0,,0.0,2.0,0.899800002574921,0.809640049934387,0.0,0.0,1.0,1.12999999523163,0.801999986171722 +InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,15.0,34.9067001342773,22.0,6.0,0.0,3.0,,6.0,1.0,1.7331999540329,3.00398230552673,7.0,6.0,3.0,1.78999996185303,2.54800009727478 +InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,23.0,36.8516998291016,34.0,2.0,0.0,0.0,,11.0,0.0,1.63359999656677,2.66864895820618,12.0,6.0,3.0,2.45000004768372,2.89199995994568 +InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,28.0,53.7517013549805,52.0,4.0,1.0,3.0,,12.0,0.0,1.96119999885559,3.84630537033081,13.0,12.0,7.0,3.66000008583069,7.22800016403198 +InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,24.0,51.9266014099121,49.0,0.0,0.0,0.0,,6.0,3.0,-3.47510004043579,12.076319694519,11.0,6.0,0.0,2.89000010490417,3.19199991226196 +InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,15.0,16.9465007781982,28.0,4.0,0.0,2.0,,11.0,2.0,-1.14709997177124,1.31583845615387,11.0,10.0,3.0,2.55999994277954,3.25600004196167 +InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,10.0,18.3840999603271,23.0,4.0,0.0,3.0,,6.0,1.0,-0.686600029468536,0.4714195728302,6.0,6.0,2.0,2.33999991416931,3.58200001716614 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,24.0,72.0134963989258,27.0,0.0,0.0,0.0,,0.0,0.0,2.18950009346008,4.79391002655029,0.0,0.0,0.0,2.00999999046326,3.62100005149841 +InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,18.0,41.6958999633789,27.0,6.0,0.0,2.0,,6.0,0.0,1.27830004692078,1.63405084609985,9.0,6.0,4.0,2.00999999046326,1.97800004482269 +InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,19.0,20.738899230957,32.0,0.0,0.0,0.0,,12.0,1.0,0.224199995398521,0.0502656400203705,13.0,12.0,3.0,2.67000007629395,4.17600011825562 +InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,13.0,23.675500869751,22.0,6.0,0.0,3.0,,6.0,1.0,0.244599997997284,0.0598291605710983,7.0,6.0,3.0,2.00999999046326,2.35599994659424 +InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,26.0,43.0363006591797,46.0,5.0,0.0,4.0,,12.0,0.0,0.0471000000834465,0.00221840990707278,8.0,12.0,6.0,3.0,3.37700009346008 +InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,26.0,48.2690010070801,48.0,12.0,2.0,8.0,,12.0,0.0,-0.113499999046326,0.0128822503611445,15.0,12.0,11.0,2.89000010490417,8.25100040435791 +InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,27.0,32.7839012145996,48.0,8.0,1.0,4.0,,17.0,3.0,1.03680002689362,1.07495427131653,13.0,12.0,6.0,3.10999989509583,6.28900003433228 +InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,17.0,68.1818008422852,24.0,5.0,0.0,0.0,,0.0,0.0,3.23449993133545,10.4619903564453,5.0,0.0,2.0,1.67999994754791,2.26799988746643 +InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,30.0,92.7425003051758,76.0,23.0,2.0,18.0,,0.0,3.0,-6.03840017318726,36.4622764587402,3.0,0.0,20.0,3.44000005722046,7.50799989700317 +InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,20.0,78.1775970458984,24.0,0.0,0.0,0.0,,0.0,0.0,4.24259996414185,17.9996547698975,2.0,0.0,0.0,1.67999994754791,4.35500001907349 +InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,24.0,24.6895999908447,34.0,5.0,0.0,0.0,,16.0,3.0,0.0502999983727932,0.0025300900451839,16.0,12.0,4.0,2.33999991416931,2.70199990272522 +InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,6.0,27.3439998626709,4.0,0.0,0.0,0.0,,0.0,0.0,-3.18639993667603,10.1531448364258,0.0,0.0,0.0,1.01999998092651,0.0 +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,11.0,14.5530004501343,19.0,4.0,0.0,0.0,,6.0,1.0,-0.449099987745285,0.201690807938576,10.0,6.0,2.0,2.00999999046326,1.39100003242493 +InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,20.0,56.4973983764648,34.0,12.0,0.0,2.0,,6.0,0.0,2.41079998016357,5.81195640563965,13.0,6.0,7.0,1.89999997615814,4.21000003814697 +InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,26.0,92.3588027954102,22.0,0.0,1.0,0.0,,0.0,0.0,5.84999990463257,34.2224998474121,0.0,0.0,0.0,1.24000000953674,6.35799980163574 +InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,25.0,63.8932991027832,44.0,9.0,0.0,2.0,,10.0,2.0,2.22009992599487,4.92884397506714,5.0,0.0,9.0,1.89999997615814,3.32200002670288 +InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,27.0,67.0373992919922,46.0,7.0,0.0,2.0,,6.0,4.0,-0.417400002479553,0.174222767353058,17.0,6.0,7.0,1.67999994754791,2.48699998855591 +InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,22.0,53.2338981628418,41.0,4.0,0.0,0.0,,6.0,1.0,0.134399995207787,0.018063360825181,14.0,6.0,4.0,2.67000007629395,3.88800001144409 +InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,22.0,32.3810005187988,35.0,7.0,0.0,2.0,,12.0,1.0,1.00499999523163,1.01002502441406,6.0,12.0,5.0,2.67000007629395,4.15899991989136 +InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,14.0,76.9517974853516,36.0,15.0,0.0,2.0,,0.0,0.0,3.69370007514954,13.6434192657471,4.0,0.0,8.0,1.78999996185303,4.50099992752075 +InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,5.0,21.6485004425049,12.0,6.0,0.0,3.0,,0.0,1.0,0.914099991321564,0.835578799247742,5.0,0.0,1.0,1.67999994754791,0.39300000667572 +InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,7.0,24.6070003509521,12.0,8.0,0.0,4.0,,0.0,2.0,-0.225199997425079,0.0507150404155254,8.0,0.0,2.0,1.46000003814697,-0.416000008583069 +InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,18.0,62.4460983276367,37.0,10.0,1.0,3.0,,6.0,0.0,2.17910003662109,4.7484769821167,10.0,6.0,8.0,2.11999988555908,5.82999992370605 +InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,13.0,26.9515991210938,24.0,6.0,0.0,0.0,,6.0,1.0,0.321200013160706,0.103169441223145,10.0,6.0,3.0,2.00999999046326,1.91999995708466 +InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,15.0,43.7458000183105,26.0,2.0,0.0,0.0,,0.0,4.0,-1.90100002288818,3.61380100250244,6.0,0.0,1.0,1.67999994754791,-0.363000005483627 +InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,27.0,66.2200012207031,43.0,4.0,1.0,3.0,,6.0,0.0,3.03150010108948,9.18999195098877,11.0,6.0,7.0,2.11999988555908,5.3600001335144 +InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,27.0,46.9574012756348,30.0,6.0,0.0,0.0,,11.0,2.0,3.60209989547729,12.9751243591309,8.0,6.0,4.0,1.24000000953674,2.80999994277954 +InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,20.0,40.657299041748,29.0,3.0,0.0,0.0,,6.0,0.0,1.51189994812012,2.28584170341492,9.0,6.0,3.0,2.00999999046326,4.19199991226196 +InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,13.0,16.9179992675781,17.0,0.0,0.0,0.0,,6.0,1.0,-1.15299999713898,1.32940900325775,12.0,6.0,0.0,1.67999994754791,1.26800000667572 +InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,20.0,35.7430992126465,28.0,5.0,1.0,2.0,,12.0,0.0,3.14249992370605,9.87530612945557,6.0,12.0,3.0,2.45000004768372,7.01999998092651 +InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.0,7.91300010681152,11.0,2.0,0.0,0.0,,5.0,0.0,-0.346500009298325,0.120062246918678,7.0,5.0,1.0,1.78999996185303,1.057000041008 +InChI%3D1S%2FCBrN%2Fc2-1-3,2.0,15.3908004760742,3.0,3.0,0.0,0.0,,0.0,0.0,0.729499995708466,0.532170236110687,1.0,0.0,0.0,1.35000002384186,0.602999985218048 +InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,25.0,44.2047996520996,47.0,10.0,1.0,3.0,,12.0,0.0,0.589399993419647,0.347392350435257,9.0,12.0,7.0,3.22000002861023,6.00799989700317 +InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,19.0,21.2229995727539,26.0,4.0,0.0,0.0,,12.0,0.0,1.0958000421524,1.20077764987946,16.0,12.0,3.0,2.11999988555908,3.50699996948242 +InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,12.0,58.2458992004395,20.0,13.0,0.0,2.0,,0.0,0.0,2.87529993057251,8.26735019683838,5.0,0.0,5.0,0.910000026226044,2.26600003242493 +InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,17.0,35.3858985900879,31.0,5.0,0.0,0.0,,6.0,1.0,0.996399998664856,0.992812931537628,11.0,6.0,2.0,2.33999991416931,3.06699991226196 +InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,17.0,33.7784004211426,28.0,3.0,0.0,3.0,,6.0,1.0,-1.51909995079041,2.30766487121582,13.0,6.0,1.0,1.89999997615814,1.51699995994568 +InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,22.0,64.0662002563477,36.0,10.0,0.0,2.0,,6.0,0.0,2.72979998588562,7.45180797576904,10.0,6.0,7.0,1.78999996185303,4.19199991226196 +InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,15.0,49.0110015869141,31.0,6.0,0.0,0.0,,5.0,2.0,1.94060003757477,3.76592826843262,9.0,5.0,3.0,1.78999996185303,2.59899997711182 +InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,37.0,93.9814987182617,57.0,3.0,1.0,0.0,,6.0,7.0,-3.22429990768433,10.396110534668,12.0,6.0,1.0,2.55999994277954,0.0540000014007092 +InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,18.0,18.7539005279541,33.0,2.0,0.0,0.0,,12.0,2.0,-0.0063999998383224,4.09599997510668e-05,7.0,12.0,2.0,2.89000010490417,4.93900012969971 +InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,15.0,28.1881008148193,25.0,8.0,0.0,0.0,,6.0,2.0,-1.24979996681213,1.56200003623962,14.0,6.0,3.0,1.57000005245209,0.880999982357025 +InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,24.0,14.6127996444702,37.0,3.0,0.0,0.0,,17.0,0.0,3.13540005683899,9.83073329925537,6.0,12.0,4.0,2.55999994277954,4.83199977874756 +InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,26.0,39.4444007873535,36.0,3.0,0.0,0.0,,11.0,1.0,0.562399983406067,0.316293746232986,11.0,6.0,5.0,2.11999988555908,3.25999999046326 +InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,6.0,29.9951992034912,15.0,7.0,0.0,0.0,,0.0,1.0,0.120399996638298,0.0144961597397923,4.0,0.0,2.0,1.12999999523163,-0.545000016689301 +InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,9.0,30.781099319458,18.0,10.0,0.0,2.0,,0.0,4.0,-1.36829996109009,1.8722448348999,4.0,0.0,4.0,1.01999998092651,-2.67899990081787 +InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,18.0,,43.0,0.0,1.0,0.0,,18.0,0.0,,,6.0,18.0,0.0,3.32999992370605,12.1859998703003 +InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,30.0,59.0901985168457,47.0,6.0,1.0,2.0,,12.0,0.0,1.71930003166199,2.95599246025085,13.0,12.0,7.0,3.22000002861023,6.90899991989136 +InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,16.0,14.1595001220703,21.0,3.0,0.0,0.0,,6.0,0.0,0.50220000743866,0.252204835414886,15.0,6.0,3.0,1.24000000953674,2.56900000572205 +InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,16.0,45.5448989868164,32.0,9.0,0.0,2.0,,6.0,0.0,1.93550002574921,3.74616026878357,6.0,6.0,6.0,2.33999991416931,3.51999998092651 +InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,24.0,71.3122024536133,40.0,12.0,0.0,2.0,,6.0,0.0,2.19379997253418,4.81275844573975,11.0,6.0,8.0,2.00999999046326,4.58099985122681 +InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,12.0,11.2332000732422,15.0,0.0,0.0,0.0,,6.0,0.0,-0.214599996805191,0.046053159981966,11.0,6.0,0.0,2.00999999046326,1.96300005912781 +InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,16.0,67.3699035644531,39.0,5.0,0.0,2.0,,0.0,4.0,1.9815000295639,3.92634224891663,4.0,0.0,4.0,1.89999997615814,1.98599994182587 +InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,18.0,48.2943000793457,37.0,7.0,0.0,0.0,,6.0,1.0,1.86269998550415,3.469651222229,11.0,6.0,5.0,2.11999988555908,3.54800009727478 +InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.0,20.460599899292,6.0,4.0,0.0,0.0,,0.0,0.0,1.68799996376038,2.84934401512146,2.0,0.0,0.0,1.46000003814697,1.93299996852875 +InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,32.0,64.9962005615234,53.0,12.0,0.0,2.0,,12.0,3.0,0.659099996089935,0.434412807226181,19.0,12.0,10.0,2.45000004768372,4.17000007629395 +InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,33.0,43.798900604248,41.0,11.0,1.0,2.0,,12.0,2.0,4.70629978179932,22.1492595672607,19.0,12.0,8.0,1.67999994754791,5.88100004196167 +InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,26.0,18.8661003112793,43.0,5.0,1.0,3.0,,18.0,0.0,-0.44980001449585,0.202320039272308,14.0,18.0,7.0,3.22000002861023,6.15700006484985 +InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,32.0,37.0811996459961,47.0,8.0,1.0,3.0,,18.0,0.0,-0.562900006771088,0.316856414079666,28.0,18.0,8.0,3.0,5.03000020980835 +InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,19.0,53.5253982543945,28.0,10.0,0.0,2.0,,6.0,0.0,2.65429997444153,7.0453085899353,13.0,6.0,5.0,1.57000005245209,3.46000003814697 +InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,13.0,53.7678985595703,27.0,14.0,0.0,2.0,,0.0,1.0,0.532599985599518,0.283662766218185,9.0,0.0,5.0,1.46000003814697,0.953999996185303 +InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,25.0,88.0130996704102,22.0,0.0,1.0,0.0,,0.0,0.0,5.35629987716675,28.6899490356445,0.0,0.0,0.0,1.35000002384186,5.97900009155273 +InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,15.0,16.1935997009277,20.0,0.0,0.0,0.0,,14.0,1.0,1.24580001831055,1.55201768875122,12.0,12.0,0.0,2.00999999046326,2.41599988937378 +InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,15.0,15.5243997573853,22.0,5.0,0.0,0.0,,10.0,3.0,0.57150000333786,0.326612263917923,8.0,6.0,2.0,1.89999997615814,2.30100011825562 +InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,9.0,11.5378999710083,18.0,2.0,0.0,0.0,,6.0,1.0,-0.801699995994568,0.642722904682159,8.0,6.0,1.0,2.00999999046326,1.32200002670288 +InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,21.0,30.2336006164551,37.0,0.0,1.0,0.0,,12.0,0.0,0.20160000026226,0.0406425595283508,10.0,12.0,2.0,3.10999989509583,5.8439998626709 +InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,69.0,239.149795532227,147.0,3.0,2.0,2.0,,0.0,5.0,-2.47729992866516,6.1370153427124,6.0,0.0,13.0,4.76000022888184,1.62100005149841 +InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,26.6289005279541,12.0,0.0,0.0,0.0,,0.0,1.0,0.351799994707108,0.123763240873814,3.0,0.0,0.0,1.46000003814697,0.122000001370907 +InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,26.0,70.1602020263672,42.0,7.0,1.0,0.0,,5.0,4.0,-0.428999990224838,0.184040993452072,18.0,5.0,6.0,1.35000002384186,1.04700005054474 +InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,12.0,2.56459999084473,18.0,0.0,0.0,0.0,,11.0,1.0,-0.460299998521805,0.211876094341278,11.0,10.0,0.0,2.23000001907349,1.85399997234344 +InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,14.0,29.4244003295898,24.0,4.0,0.0,2.0,,6.0,1.0,0.207000002264977,0.0428490005433559,11.0,6.0,3.0,2.11999988555908,2.36800003051758 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,23.0,76.1249008178711,27.0,0.0,0.0,0.0,,0.0,0.0,2.33809995651245,5.46671152114868,2.0,0.0,0.0,2.00999999046326,3.00500011444092 +InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,21.0,37.0377998352051,29.0,6.0,1.0,2.0,,12.0,1.0,2.43160009384155,5.91267871856689,6.0,12.0,3.0,2.33999991416931,6.1100001335144 +InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,17.0,37.7252998352051,30.0,0.0,0.0,0.0,,6.0,0.0,0.892799973487854,0.797091841697693,6.0,6.0,2.0,2.33999991416931,2.45700001716614 +InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,14.0,53.1730003356934,35.0,8.0,0.0,2.0,,0.0,0.0,-0.310799986124039,0.0965966433286667,3.0,0.0,5.0,2.33999991416931,2.97699999809265 +InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,57.0,182.957992553711,123.0,2.0,1.0,2.0,,0.0,0.0,-2.57340002059937,6.62238740921021,3.0,0.0,9.0,4.98000001907349,5.63000011444092 +InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,24.0,79.4873962402344,66.0,25.0,2.0,8.0,,0.0,7.0,-4.76900005340576,22.7433605194092,4.0,0.0,20.0,2.67000007629395,4.17799997329712 +InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,18.0,50.8129005432129,35.0,7.0,0.0,2.0,,6.0,0.0,0.966899991035461,0.934895634651184,12.0,6.0,7.0,1.67999994754791,3.13499999046326 +InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,20.0,56.5177993774414,41.0,10.0,0.0,2.0,,6.0,1.0,-0.654900014400482,0.428894013166428,9.0,6.0,7.0,2.55999994277954,4.04899978637695 +InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,20.0,53.4532012939453,31.0,8.0,0.0,0.0,,6.0,0.0,0.810400009155273,0.656748175621033,11.0,6.0,5.0,1.78999996185303,2.93300008773804 +InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,28.0,77.5813980102539,66.0,11.0,2.0,7.0,,6.0,0.0,-1.78279995918274,3.17837572097778,12.0,6.0,16.0,3.66000008583069,9.04199981689453 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,8.0,10.3505001068115,18.0,2.0,0.0,2.0,,6.0,0.0,0.30689999461174,0.0941876098513603,6.0,6.0,1.0,2.33999991416931,4.9539999961853 +InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,13.0,24.5181007385254,22.0,5.0,0.0,2.0,,6.0,1.0,0.790600001811981,0.625048339366913,7.0,6.0,3.0,2.00999999046326,1.94200003147125 +InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,37.0,50.3730010986328,57.0,11.0,1.0,4.0,,18.0,1.0,1.47019994258881,2.16148805618286,13.0,18.0,10.0,3.32999992370605,8.22000026702881 +InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,39.0,24.1284008026123,53.0,3.0,1.0,0.0,,23.0,2.0,-0.686900019645691,0.471831619739532,35.0,22.0,7.0,2.77999997138977,8.08500003814697 +InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,32.0,40.937198638916,52.0,10.0,1.0,4.0,,18.0,0.0,0.804899990558624,0.647863984107971,13.0,18.0,8.0,3.66000008583069,7.78200006484985 +InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,33.0,55.6208000183105,58.0,7.0,1.0,0.0,,17.0,1.0,1.16670000553131,1.3611888885498,9.0,12.0,9.0,3.32999992370605,6.91499996185303 +InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,23.0,45.3070983886719,45.0,6.0,1.0,0.0,,12.0,0.0,2.09060001373291,4.37060832977295,17.0,12.0,4.0,3.22000002861023,6.64300012588501 +InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,14.0,30.9638004302979,14.0,2.0,0.0,0.0,,6.0,0.0,3.67490005493164,13.5048904418945,9.0,6.0,1.0,1.24000000953674,3.16300010681152 +InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,13.0,48.8867988586426,27.0,3.0,0.0,2.0,,0.0,3.0,0.847299993038177,0.717917263507843,7.0,0.0,2.0,1.57000005245209,1.65799999237061 +InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,26.0,31.7756996154785,41.0,6.0,1.0,4.0,,17.0,2.0,0.558799982070923,0.312257438898087,6.0,12.0,6.0,3.0,5.86899995803833 +InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,33.0,151.312805175781,75.0,24.0,1.0,17.0,,0.0,0.0,7.00880002975464,49.1232757568359,21.0,0.0,10.0,4.65000009536743,9.92399978637695 +InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,26.0,56.2729988098145,50.0,8.0,2.0,8.0,,6.0,0.0,-0.998000025749207,0.996003985404968,17.0,6.0,12.0,2.55999994277954,7.4689998626709 +InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,13.0,24.6315994262695,19.0,5.0,0.0,2.0,,6.0,1.0,0.892899990081787,0.79727041721344,7.0,6.0,3.0,1.78999996185303,1.92599999904633 +InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,9.0,45.986198425293,19.0,0.0,0.0,0.0,,0.0,0.0,1.60210001468658,2.56672430038452,3.0,0.0,0.0,1.57000005245209,0.778999984264374 +InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,17.0,45.7122001647949,35.0,6.0,0.0,0.0,,6.0,0.0,1.41989994049072,2.01611590385437,11.0,6.0,4.0,2.00999999046326,1.23099994659424 +InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,12.0,27.306999206543,25.0,3.0,0.0,0.0,,6.0,1.0,1.84019994735718,3.38633608818054,7.0,6.0,1.0,2.33999991416931,3.93499994277954 +InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,14.0,5.61560010910034,22.0,0.0,1.0,0.0,,12.0,0.0,0.744300007820129,0.553982496261597,12.0,12.0,1.0,2.67000007629395,6.33300018310547 +InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,12.0,54.0810012817383,18.0,0.0,0.0,0.0,,0.0,0.0,4.16340017318726,17.3339004516602,0.0,0.0,0.0,1.46000003814697,3.83400011062622 +InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,28.0,34.3574981689453,43.0,8.0,0.0,3.0,,17.0,0.0,0.591899991035461,0.350345611572266,18.0,16.0,7.0,2.77999997138977,4.4980001449585 +InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,16.0,70.3099975585938,29.0,8.0,0.0,0.0,,0.0,1.0,2.28909993171692,5.2399787902832,4.0,0.0,6.0,1.01999998092651,1.46399998664856 +InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,15.0,27.507999420166,27.0,6.0,0.0,3.0,,6.0,3.0,-1.69710004329681,2.88014841079712,12.0,6.0,4.0,2.00999999046326,1.10399997234344
\ No newline at end of file diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv new file mode 100644 index 0000000..0044950 --- /dev/null +++ b/cv/data/csv/LOAEL_electronic_cpsa.csv @@ -0,0 +1,440 @@ +SMILES,bpol,RNCG,WNSA-1,DPSA-2,PNSA-3,PPSA-3,RPSA,TPSA,RNCS,WNSA-2,apol,RPCG,WNSA-3,DPSA-3,RPCS,RHSA,THSA,WPSA-1,WPSA-2,WPSA-3,nHBAcc,FNSA-1,FPSA-1,nHBDon,FNSA-2,FPSA-2,PNSA-1,PPSA-1,FNSA-3,FPSA-3,DPSA-1,PNSA-2,PPSA-2 +InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,14.2320699691772,0.186088606715202,60.1182975769043,620.152282714844,-29.9977912902832,28.3594589233398,0.271366983652115,112.567192077637,6.59335660934448,-89.8773422241211,23.8279304504395,0.126693531870842,-12.4435443878174,58.357250213623,5.28032541275024,0.728632986545563,302.248138427734,111.953468322754,167.371353149414,11.7639389038086,6.0,0.3493792116642,0.650620818138123,5.0,-0.522324740886688,0.972683370113373,144.927856445312,269.887481689453,-0.072316013276577,0.0683664679527283,124.959632873535,-216.668319702148,403.483978271484 +InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,26.1293468475342,0.232381477952003,140.796234130859,749.608093261719,-24.6406688690186,12.1285762786865,0.00657462561503053,4.06443548202515,0.944499492645264,-170.724594116211,45.1506538391113,0.12104107439518,-15.2328681945801,36.7692451477051,0.430143386125565,0.993425369262695,614.135864257812,241.375381469727,292.683349609375,7.49788951873779,1.0,0.368411034345627,0.631588995456696,1.0,-0.446722358465195,0.765842735767365,227.751815795898,390.448486328125,-0.0398587137460709,0.0196191687136889,162.696670532227,-276.163879394531,473.444183349609 +InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,22.093656539917,0.242245644330978,111.936904907227,616.426208496094,-32.8656005859375,12.6895599365234,0.0679757595062256,32.5844345092773,4.00824975967407,-143.945541381836,34.8903427124023,0.231343492865562,-15.7542486190796,45.5551605224609,0.356841057538986,0.932024240493774,446.769317626953,117.843132019043,151.540679931641,6.08278846740723,2.0,0.487148076295853,0.512851893901825,0.0,-0.626449346542358,0.659503221511841,233.516265869141,245.837493896484,-0.0685623064637184,0.0264722239226103,12.3212280273438,-300.290832519531,316.135345458984 +InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,37.95458984375,0.28009632229805,103.523475646973,634.430969238281,-17.2924518585205,13.0301523208618,0.0445863045752048,28.257080078125,7.72954368591309,-103.632850646973,52.2554092407227,0.235120132565498,-10.9592885971069,30.3226051330566,0.155428469181061,0.955413699150085,605.504333496094,298.130065917969,298.445037841797,8.25800800323486,1.0,0.257743209600449,0.742256760597229,0.0,-0.258015513420105,0.743040978908539,163.347702026367,470.413726806641,-0.0272854287177324,0.0205600280314684,307.066009521484,-163.520278930664,470.910705566406 +InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,23.5173110961914,0.226395592093468,158.819213867188,997.720947265625,-36.9931716918945,23.5298748016357,0.0710388123989105,43.796501159668,0.580274045467377,-257.020904541016,45.0606880187988,0.0881587639451027,-22.806848526001,60.5230484008789,1.93660056591034,0.928961157798767,572.718566894531,221.271636962891,358.089111328125,14.5065231323242,4.0,0.417845398187637,0.58215457201004,2.0,-0.676209092140198,0.942114531993866,257.608001708984,358.907104492188,-0.0600036755204201,0.0381659343838692,101.299102783203,-416.893096923828,580.827819824219 +InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,24.5631046295166,0.2040825933218,142.754913330078,1018.40130615234,-41.677490234375,17.5498504638672,0.168330132961273,92.1270904541016,3.22568249702454,-265.634552001953,41.876895904541,0.28351229429245,-22.8100929260254,59.2273406982422,0.0,0.831669867038727,455.172943115234,156.782424926758,291.736541748047,9.60503482818604,3.0,0.476584702730179,0.523415267467499,1.0,-0.886816143989563,0.973957180976868,260.834838867188,286.465209960938,-0.076151080429554,0.0320662334561348,25.6303730010986,-485.3544921875,533.046813964844 +InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,13.4176559448242,0.363700062036514,71.3769302368164,380.247833251953,-26.0321273803711,12.8271827697754,0.0647990927100182,25.8588085174561,4.76457166671753,-68.0119247436523,25.3783435821533,0.110492341220379,-10.3884134292603,38.8593101501465,0.555973589420319,0.935200929641724,373.202453613281,87.8729629516602,83.7302627563477,5.11883163452148,0.0,0.44820711016655,0.551792919635773,0.0,-0.427076756954193,0.525779068470001,178.862091064453,220.199172973633,-0.0652334094047546,0.0321433916687965,41.3370742797852,-170.429779052734,209.818054199219 +InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,27.8825531005859,0.286376029253006,32.3682594299316,638.881958007812,-13.8272171020508,14.4157867431641,0.0686710402369499,32.1811180114746,4.48561525344849,-44.1278228759766,34.6754455566406,0.154194787144661,-6.47980928421021,28.2430038452148,0.0,0.931328952312469,436.446044921875,187.2431640625,255.269622802734,6.75562953948975,3.0,0.147388771176338,0.852611243724823,1.0,-0.200935915112495,1.1623694896698,69.0703887939453,399.556793212891,-0.029505793005228,0.0307617392390966,330.486389160156,-94.1640319824219,544.717956542969 +InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,36.6909332275391,0.166259571909904,143.713562011719,1471.6826171875,-27.3101234436035,23.9677047729492,0.10698639601469,80.6269989013672,0.677088379859924,-280.646728515625,44.5110664367676,0.140999615192413,-20.5814323425293,51.2778282165527,0.0,0.893013596534729,672.992126464844,424.228240966797,828.441467285156,18.062520980835,6.0,0.253042757511139,0.746957242488861,0.0,-0.494147002696991,1.45867311954498,190.697860717773,562.921264648438,-0.0362386293709278,0.0318034701049328,372.223419189453,-372.398651123047,1099.28405761719 +InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,35.5637245178223,0.138440653681755,276.449523925781,2205.20092773438,-53.616584777832,31.5710201263428,0.265762388706207,216.264404296875,4.36055183410645,-749.156372070312,54.0342750549316,0.108842618763447,-43.6305465698242,85.1876068115234,0.0,0.734237611293793,597.486572265625,385.741088867188,1045.32788085938,25.6909465789795,10.0,0.417477250099182,0.582522749900818,2.0,-1.13133037090302,1.57859063148499,339.722503662109,474.028442382812,-0.0658881962299347,0.0387969054281712,134.305923461914,-920.621215820312,1284.57971191406 +InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,18.1076908111572,0.315897226333618,47.3087577819824,483.188842773438,-25.5225143432617,18.0593662261963,0.18284609913826,70.7625503540039,10.0129861831665,-59.0664253234863,24.9343090057373,0.168025285005569,-9.87736797332764,43.5818786621094,4.6686315536499,0.817153871059418,316.243499755859,102.46492767334,127.930587768555,6.98908376693726,3.0,0.31586828827858,0.684131741523743,2.0,-0.394371151924133,0.854159295558929,122.242935180664,264.763122558594,-0.0659486204385757,0.046664297580719,142.52018737793,-152.6240234375,330.564819335938 +InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,9.07924175262451,0.239022552967072,275.048400878906,984.23388671875,-58.4639282226562,22.2982959747314,0.12668651342392,83.3585586547852,2.32121801376343,-411.422058105469,41.5647583007812,0.145342662930489,-38.4687309265137,80.7622222900391,2.74906206130981,0.87331348657608,574.632263183594,157.903549194336,236.19482421875,14.6720743179321,0.0,0.635286211967468,0.364713817834854,2.0,-0.950271904468536,0.545545101165771,418.012512207031,239.97834777832,-0.0888521894812584,0.0338884592056274,-178.034149169922,-625.270202636719,358.963684082031 +InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,17.6948623657227,0.194431900978088,163.342956542969,743.08349609375,-46.0157623291016,11.7305631637573,0.147286430001259,76.3759307861328,5.37108373641968,-234.069198608398,37.9251365661621,0.188113421201706,-23.861644744873,57.7463226318359,0.0,0.852713584899902,442.177795410156,105.55500793457,151.259521484375,6.08292722702026,3.0,0.607453286647797,0.392546683549881,0.0,-0.870475947856903,0.562516391277313,314.997161865234,203.556549072266,-0.0887386575341225,0.0226216930896044,-111.440620422363,-451.388519287109,291.694976806641 +InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,35.2959671020508,0.157860830426216,130.944396972656,1383.37353515625,-38.3589859008789,23.7443027496338,0.244052171707153,160.997680664062,3.43920850753784,-274.592987060547,55.7060317993164,0.129117384552956,-25.3048686981201,62.1032867431641,0.365451097488403,0.755947828292847,498.687835693359,304.240600585938,637.99853515625,15.6637725830078,6.0,0.300893634557724,0.699106395244598,1.0,-0.630979895591736,1.46603989601135,198.495178222656,461.190338134766,-0.058147381991148,0.0359933637082577,262.695190429688,-416.248291015625,967.125244140625 +InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,23.4725189208984,0.251945078372955,53.8894577026367,602.223266601562,-24.1324138641357,14.1728572845459,0.1672632843256,69.6056518554688,4.67817163467407,-77.9861450195312,34.0294799804688,0.157146871089935,-10.0425653457642,38.3052711486816,0.533742189407349,0.832736730575562,346.53857421875,119.286560058594,172.625579833984,5.89795303344727,4.0,0.311183154582977,0.688816845417023,2.0,-0.450328797101974,0.996821522712708,129.4970703125,286.647155761719,-0.0579905062913895,0.0340575613081455,157.150085449219,-187.401733398438,414.821533203125 +InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,28.0657253265381,0.209937706589699,104.307266235352,1077.90356445312,-40.4012145996094,23.3368453979492,0.20548640191555,124.096733093262,8.3942174911499,-186.173233032227,42.0502738952637,0.198774933815002,-24.3989810943604,63.7380638122559,0.150028884410858,0.794513583183289,479.820251464844,260.408477783203,464.791076660156,14.0935173034668,6.0,0.285996079444885,0.714003920555115,0.0,-0.510461211204529,1.27439272403717,172.717880249023,431.199096679688,-0.0668986290693283,0.0386424735188484,258.481231689453,-308.276184082031,769.62744140625 +InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,22.8424835205078,0.146884515881538,200.62174987793,1029.04724121094,-46.6013221740723,10.9492206573486,0.0365831479430199,20.7513313293457,0.0,-363.955596923828,47.0775146484375,0.229747280478477,-26.4340171813965,57.5505409240723,0.0,0.963416874408722,546.486145019531,121.136627197266,219.758575439453,6.21080875396729,1.0,0.623516798019409,0.376483201980591,0.0,-1.13114559650421,0.682992577552795,353.682098388672,213.555389404297,-0.0821548700332642,0.0193027090281248,-140.126708984375,-641.628234863281,387.419006347656 +InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,22.9137268066406,0.380395710468292,60.0234031677246,471.157470703125,-9.08004856109619,15.0898504257202,0.0368314422667027,19.096155166626,4.13829708099365,-54.5455741882324,38.5442733764648,0.0838930830359459,-4.70777130126953,24.1698989868164,0.538218200206757,0.963168561458588,499.378082275391,208.792129516602,189.737426757812,7.8236985206604,1.0,0.22328844666481,0.776711523532867,0.0,-0.202910795807838,0.705827653408051,115.769309997559,402.704925537109,-0.0175130181014538,0.0291043408215046,286.935607910156,-105.20401763916,365.953430175781 +InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,3.86641407012939,0.25,63.5803642272949,153.781265258789,-32.9208030700684,3.21209812164307,0.0,0.0,13.8313856124878,-35.8821449279785,13.5735864639282,0.354643374681473,-8.97053623199463,36.1329002380371,0.0,1.0,272.488403320312,10.6695623397827,6.02146291732788,0.875259459018707,0.0,0.85630202293396,0.143697962164879,0.0,-0.483261704444885,0.0810972228646278,233.332366943359,39.1560249328613,-0.120815426111221,0.0117880180478096,-194.176345825195,-131.683212280273,22.0980529785156 +InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,20.4038982391357,0.215743079781532,87.8584976196289,713.796936035156,-40.3439102172852,16.6515274047852,0.379453629255295,176.519775390625,5.10576200485229,-134.810531616211,38.0381011962891,0.176460385322571,-18.7677688598633,56.9954376220703,0.432856410741806,0.620546340942383,288.6748046875,128.547500610352,197.243927001953,7.74619960784912,4.0,0.405989199876785,0.594010770320892,1.0,-0.622951924800873,0.911453187465668,188.863983154297,276.330596923828,-0.0867248103022575,0.0357947573065758,87.4666213989258,-289.793853759766,424.003082275391 +InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,28.3665542602539,0.206901207566261,222.154556274414,1333.79479980469,-34.4788513183594,21.8051261901855,0.0847447961568832,60.3009338378906,2.32746315002441,-416.421630859375,46.3934478759766,0.112210899591446,-24.5337390899658,56.2839775085449,1.21634411811829,0.915255188941956,651.258178710938,284.161804199219,532.652221679688,15.5156364440918,4.0,0.438766300678253,0.561233699321747,3.0,-0.822453439235687,1.05201458930969,312.208160400391,399.350952148438,-0.0484553575515747,0.030644154176116,87.1427841186523,-585.224243164062,748.570556640625 +InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,34.9685897827148,0.192325428128242,86.9622344970703,918.63525390625,-31.4097785949707,15.7768354415894,0.127157434821129,75.6113891601562,2.15802073478699,-134.347122192383,54.3294105529785,0.108553983271122,-18.6771373748779,47.1866149902344,0.327732145786285,0.87284255027771,519.016723632812,266.620330810547,411.899169921875,9.38134956359863,2.0,0.245946049690247,0.754053950309753,1.0,-0.37995970249176,1.1649307012558,146.246429443359,448.381652832031,-0.0528225637972355,0.0265322737395763,302.135223388672,-225.934707641602,692.700500488281 +InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,34.9157600402832,0.121905036270618,441.883605957031,2292.23681640625,-66.0338973999023,26.5342178344727,0.150172293186188,135.290802001953,1.72197163105011,-1124.31726074219,66.5182418823242,0.137503206729889,-59.4902000427246,92.568115234375,0.618373572826385,0.849827706813812,765.613098144531,369.744232177734,940.767700195312,23.9047813415527,3.0,0.544441163539886,0.455558836460114,0.0,-1.38526213169098,1.15911221504211,490.489166259766,410.414733886719,-0.0732973888516426,0.0294528845697641,-80.074462890625,-1247.98803710938,1044.24865722656 +InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,23.884069442749,0.23528091609478,61.9889602661133,346.907806396484,-35.3305587768555,7.02139616012573,0.428494364023209,156.719192504883,9.09932422637939,-58.7964820861816,26.2359294891357,0.185918897390366,-12.9219360351562,42.3519554138184,0.0373812131583691,0.571505606174469,209.024688720703,71.7796249389648,68.0829238891602,2.56803274154663,4.0,0.463404446840286,0.536595523357391,0.0,-0.439538776874542,0.508960485458374,169.487350463867,196.256530761719,-0.0965991839766502,0.0191975776106119,26.7691917419434,-160.75862121582,186.149185180664 +InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,15.6028633117676,0.193226426839828,179.469711303711,1012.76354980469,-45.9878082275391,25.3221416473389,0.285422086715698,162.373168945312,5.22772550582886,-319.501220703125,37.7391357421875,0.183146074414253,-26.1619091033936,71.3099517822266,2.40755343437195,0.714577913284302,406.514770507812,144.163772583008,256.647735595703,14.405460357666,4.0,0.554546177387238,0.445453822612762,2.0,-0.987231612205505,0.793019771575928,315.474639892578,253.413299560547,-0.0808380767703056,0.0445116497576237,-62.061336517334,-561.624145507812,451.139373779297 +InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,22.9341049194336,0.21660353243351,84.9436645507812,942.611267089844,-19.5788631439209,31.0717678070068,0.167946189641953,105.372261047363,4.75600814819336,-127.616691589355,34.2658958435059,0.18855020403862,-12.284107208252,50.6506309509277,2.30663371086121,0.832053780555725,522.044494628906,308.708129882812,463.793395996094,19.4949474334717,4.0,0.215783759951591,0.784216225147247,1.0,-0.324186742305756,1.17818188667297,135.386352539062,492.030426025391,-0.0312055144459009,0.0495233274996281,356.644073486328,-203.400192260742,739.211059570312 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,29.7985534667969,0.18797579407692,118.836357116699,1118.69921875,-26.0701637268066,20.6916809082031,0.116809248924255,78.7878570556641,3.13705563545227,-197.097274780273,46.0374450683594,0.177267998456955,-17.5843296051025,46.7618446350098,0.735878825187683,0.883190751075745,595.712280273438,336.114105224609,557.465515136719,13.9565410614014,4.0,0.26120725274086,0.738792777061462,0.0,-0.433227986097336,1.22533237934113,176.184326171875,498.315826416016,-0.0386510863900185,0.0306770578026772,322.131500244141,-292.212341308594,826.486877441406 +InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,6.559241771698,0.5,17.3484020233154,209.198867797852,-25.6664237976074,21.5748500823975,0.483657717704773,128.602630615234,17.9701633453369,-13.6491966247559,9.12475776672363,0.266700953245163,-6.82459831237793,47.2412757873535,9.73495292663574,0.516342282295227,137.293319702148,53.3522529602051,41.9759368896484,5.73666524887085,2.0,0.245378240942955,0.754621744155884,2.0,-0.193056151270866,0.593713521957397,65.2450790405273,200.65087890625,-0.0965280756354332,0.0811401978135109,135.405792236328,-51.3328475952148,157.866027832031 +InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,26.0173473358154,0.185629174113274,135.427719116211,1000.81042480469,-33.998779296875,23.9255828857422,0.127651244401932,81.9366607666016,2.78282022476196,-211.157348632812,46.9826545715332,0.091624528169632,-21.8231029510498,57.9243583679199,1.29723024368286,0.872348725795746,559.9423828125,276.580993652344,431.241912841797,15.3573303222656,4.0,0.328701108694077,0.671298921108246,2.0,-0.51250696182251,1.04668152332306,210.986358642578,430.892700195312,-0.0529675744473934,0.037274282425642,219.906341552734,-328.967498779297,671.842956542969 +InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,29.985725402832,0.163239359855652,180.132690429688,995.83349609375,-38.3258857727051,17.577522277832,0.153479143977165,93.9089431762695,0.0,-293.171447753906,45.2342758178711,0.146517500281334,-23.4503746032715,55.9034080505371,0.235672727227211,0.846520841121674,517.958801269531,194.249496459961,316.14697265625,10.7551193237305,4.0,0.481146544218063,0.518853485584259,1.0,-0.783080637454987,0.844449877738953,294.398071289062,317.4697265625,-0.0626375302672386,0.0287276487797499,23.0716609954834,-479.141815185547,516.691650390625 +InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,22.5313129425049,0.18077327311039,69.1718826293945,710.639526367188,-19.9296340942383,17.1325626373291,0.0780516937375069,38.1998023986816,2.13500928878784,-100.438484191895,32.4286880493164,0.120288386940956,-9.75389575958252,37.0621948242188,0.0,0.921948313713074,451.216918945312,170.356842041016,247.360382080078,8.3849630355835,5.0,0.288783252239227,0.711216747760773,3.0,-0.419317096471786,1.03269612789154,141.335342407227,348.081359863281,-0.0407211966812611,0.0350060872733593,206.746017456055,-205.220794677734,505.418731689453 +InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,61.6367645263672,0.174398750066757,113.590019226074,1584.38647460938,-18.3108348846436,18.4855098724365,0.0654196217656136,53.3730506896973,0.65063488483429,-220.590759277344,91.6392364501953,0.135615482926369,-14.9390211105347,36.7963447570801,0.127947717905045,0.934580385684967,762.483825683594,552.032470703125,1072.04187011719,15.0815315246582,1.0,0.170652315020561,0.829347670078278,0.0,-0.331405222415924,1.61058557033539,139.227874755859,676.629028320312,-0.0224436856806278,0.022657785564661,537.401184082031,-270.379241943359,1314.00732421875 +InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,24.2760696411133,0.246677607297897,85.0872497558594,640.577331542969,-22.285701751709,17.9982891082764,0.0634637251496315,32.1917762756348,3.99025559425354,-107.452529907227,32.3879318237305,0.235523015260696,-11.3043527603149,40.283992767334,0.518982648849487,0.936536252498627,475.055084228516,172.212142944336,217.478302001953,9.12957668304443,2.0,0.330693542957306,0.669306457042694,0.0,-0.417616724967957,0.845234453678131,167.743270874023,339.503601074219,-0.0439346246421337,0.0354823060333729,171.760330200195,-211.83479309082,428.742523193359 +InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,18.1076908111572,0.315897226333618,48.7029418945312,486.218505859375,-26.3033905029297,17.7750358581543,0.18140597641468,70.6454086303711,10.6067485809326,-60.8071060180664,24.9343090057373,0.168025285005569,-10.2433986663818,44.078426361084,4.51623201370239,0.818594038486481,318.787231445312,102.95484161377,128.542251586914,6.92217874526978,3.0,0.321137100458145,0.678862869739532,2.0,-0.400949448347092,0.847580969333649,125.06127166748,264.371368408203,-0.0675428509712219,0.0456434115767479,139.310104370117,-156.142807006836,330.075714111328 +InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,16.5984840393066,0.24654084444046,153.336730957031,872.629211425781,-37.4730491638184,24.2319679260254,0.141639530658722,81.1685485839844,2.98401141166687,-233.49235534668,45.2835159301758,0.139135599136353,-21.4744644165039,61.7050170898438,1.99144291877747,0.858360469341278,491.895690917969,175.065887451172,266.580261230469,13.886474609375,3.0,0.466916918754578,0.533083081245422,1.0,-0.710994184017181,0.811748266220093,267.573394775391,305.490844726562,-0.0653906613588333,0.0422849059104919,37.9174766540527,-407.445343017578,465.183898925781 +InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,13.9148626327515,0.231354102492332,187.218536376953,893.784729003906,-41.5050849914551,32.3605003356934,0.151445209980011,96.2752838134766,7.0169677734375,-263.222198486328,32.4251365661621,0.202693626284599,-26.3852100372314,73.8655853271484,2.16093564033508,0.848554790019989,539.434997558594,216.909057617188,304.965972900391,20.5719032287598,3.0,0.463265895843506,0.536734104156494,1.0,-0.651334404945374,0.75462794303894,294.502899169922,341.207397460938,-0.0652893036603928,0.0509044751524925,46.7044868469238,-414.059997558594,479.724761962891 +InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,8.10603523254395,0.304285764694214,35.1359748840332,381.799682617188,-29.627010345459,27.346321105957,0.392720341682434,132.835327148438,8.13710498809814,-39.6604232788086,16.2359657287598,0.194468319416046,-10.0211610794067,56.973331451416,5.63136720657349,0.607279658317566,205.408752441406,79.2730865478516,89.4810562133789,9.24973106384277,4.0,0.30710831284523,0.692891657352448,2.0,-0.346654564142227,0.782115161418915,103.877571105957,234.366516113281,-0.0875906199216843,0.0808478891849518,130.48893737793,-117.253852844238,264.545806884766 +InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,28.8009338378906,0.164063066244125,401.833190917969,1616.48950195312,-51.6235237121582,20.7855815887451,0.123866692185402,106.010200500488,2.29411387443542,-758.971740722656,60.9950675964355,0.141532972455025,-44.1815299987793,72.4091033935547,0.427298009395599,0.876133322715759,749.830810546875,330.630645751953,624.486267089844,17.7891540527344,3.0,0.548604846000671,0.451395153999329,0.0,-1.03619003295898,0.852583050727844,469.518524169922,386.322509765625,-0.0603190585970879,0.0242867320775986,-83.1960144042969,-886.81396484375,729.675537109375 +InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,30.0689678192139,0.198096320033073,177.324371337891,1194.26831054688,-30.5615692138672,22.3937454223633,0.0697312951087952,53.6898193359375,1.00983893871307,-275.046508789062,51.8490333557129,0.171487107872963,-23.5309734344482,52.9553146362305,0.0647164583206177,0.930268704891205,716.26318359375,415.503265380859,644.484008789062,17.2421321868896,3.0,0.299116224050522,0.700883746147156,0.0,-0.463956952095032,1.08713555335999,230.305450439453,539.647583007812,-0.0396927706897259,0.0290845613926649,309.342132568359,-357.225036621094,837.043273925781 +InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,11.0430345535278,0.180160999298096,129.573791503906,828.197204589844,-56.5564727783203,22.3596458435059,0.32536393404007,147.238662719727,4.07897090911865,-237.13655090332,25.176965713501,0.156022682785988,-25.5937995910645,78.9161224365234,0.853766322135925,0.67463606595993,305.296600341797,75.2143707275391,137.651870727539,10.1185283660889,4.0,0.632721126079559,0.367278873920441,2.0,-1.15796029567719,0.672167181968689,286.32861328125,166.206649780273,-0.124976947903633,0.0494097322225571,-120.121971130371,-524.017822265625,304.179351806641 +InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,21.8544845581055,0.218828082084656,51.1501579284668,571.455749511719,-42.1041831970215,18.5703907012939,0.499568819999695,182.825637817383,5.63370561599731,-79.8707656860352,24.7395153045654,0.176452904939651,-15.4087352752686,60.6745758056641,0.527174532413483,0.500431180000305,183.141220092773,82.7815780639648,129.263107299805,6.79614782333374,5.0,0.381912171840668,0.618087828159332,3.0,-0.596354305744171,0.965141654014587,139.767196655273,226.199661254883,-0.115049168467522,0.0507433712482452,86.4324722290039,-218.245910644531,353.209869384766 +InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,23.9693126678467,0.241823896765709,133.465026855469,600.154113769531,-27.9206581115723,13.5169019699097,0.0312404818832874,16.9558963775635,3.41588759422302,-147.57991027832,39.6106872558594,0.236914500594139,-15.1540479660034,41.4375610351562,0.670557737350464,0.968759536743164,525.798095703125,161.11686706543,178.156127929688,7.33635234832764,2.0,0.45306596159935,0.546934068202972,0.0,-0.500980913639069,0.604776203632355,245.903350830078,296.850616455078,-0.0514425672590733,0.0249042902141809,50.9472732543945,-271.909393310547,328.244720458984 +InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,33.8457946777344,0.159692153334618,177.759704589844,1306.2744140625,-24.9071998596191,18.9623947143555,0.0773638039827347,58.9975471496582,5.30734252929688,-304.489013671875,61.1942024230957,0.14474929869175,-18.9942016601562,43.8695945739746,0.0273130219429731,0.922636210918427,703.601257324219,403.797241210938,691.674255371094,14.4606990814209,4.0,0.305661737918854,0.694338262081146,1.0,-0.5235755443573,1.18934917449951,233.097274780273,529.501525878906,-0.0326609499752522,0.0248654913157225,296.404266357422,-399.278106689453,906.996276855469 +InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,38.5493812561035,0.18944451212883,207.236801147461,1432.26904296875,-32.1983528137207,28.8210334777832,0.0515644624829292,41.2095069885254,1.02508127689362,-371.402282714844,56.8846168518066,0.170791789889336,-25.7324161529541,61.0193862915039,0.583775341510773,0.948435544967651,757.974731445312,431.458618164062,773.244506835938,23.0333156585693,3.0,0.324468910694122,0.675531089305878,0.0,-0.581501424312592,1.21066236495972,259.310424804688,539.873779296875,-0.0402890257537365,0.0360630676150322,280.563354492188,-464.726745605469,967.542236328125 +InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,15.4172420501709,0.300515115261078,64.4550857543945,412.204315185547,-39.763729095459,28.8942642211914,0.47160467505455,181.745391845703,6.75252199172974,-68.9420928955078,15.7367582321167,0.292862862348557,-15.3240079879761,68.6579895019531,9.13146018981934,0.528395295143127,203.631164550781,84.0599975585938,89.9117813110352,11.1351718902588,3.0,0.433996915817261,0.566003084182739,2.0,-0.464209347963333,0.605405032634735,167.252227783203,218.124313354492,-0.10318149626255,0.0749767050147057,50.8720893859863,-178.895401000977,233.30891418457 +InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,37.3157958984375,0.166146785020828,160.92138671875,1491.04345703125,-26.0756988525391,22.8191394805908,0.0739069953560829,52.6455993652344,0.908480942249298,-336.842987060547,55.7582054138184,0.113800436258316,-18.5743007659912,48.8948364257812,0.150312542915344,0.926092982292175,659.676696777344,346.481658935547,725.260559082031,16.254581451416,2.0,0.317147046327591,0.682852923870087,2.0,-0.663856863975525,1.42935788631439,225.910919189453,486.411376953125,-0.036606602370739,0.0320348516106606,260.500457763672,-472.880035400391,1018.16345214844 +InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,7.58844900131226,0.317841172218323,55.3026733398438,323.858123779297,-24.2539844512939,16.789306640625,0.122510261833668,41.7046432495117,7.04897975921631,-52.6125068664551,20.1315517425537,0.152903541922569,-8.25648212432861,41.0432891845703,1.00019085407257,0.877489745616913,298.712890625,60.581428527832,57.6344833374023,5.71537399291992,2.0,0.477223992347717,0.522776007652283,2.0,-0.454009711742401,0.497345894575119,162.455413818359,177.962127685547,-0.0712477490305901,0.0493197441101074,15.5067129135132,-154.552871704102,169.305267333984 +InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,14.3599996566772,0.25,105.724075317383,45.2610893249512,-11.145827293396,0.338889688253403,0.0,0.0,20.1342144012451,-14.6061449050903,24.9200000762939,0.5,-3.65153622627258,11.4847173690796,0.849113583564758,1.0,327.614654541016,1.60727405548096,0.222050443291664,0.111025221645832,0.0,0.985025107860565,0.0149748791009188,0.0,-0.136084616184235,0.00206883111968637,322.708648681641,4.90598964691162,-0.0340211540460587,0.00103441555984318,-317.802673339844,-44.583309173584,0.677779376506805 +InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,15.3048982620239,0.362886160612106,43.249137878418,382.377716064453,-24.7066879272461,17.5597343444824,0.275717705488205,106.15943145752,12.4841794967651,-42.9512786865234,28.5391025543213,0.219309434294701,-9.51280212402344,42.2664222717285,4.63810443878174,0.724282324314117,278.870025634766,104.99853515625,104.275398254395,6.76101493835449,0.0,0.291735708713531,0.708264291286469,2.0,-0.289726495742798,0.703386425971985,112.326835632324,272.702606201172,-0.0641683042049408,0.0456062108278275,160.375778198242,-111.553230285645,270.824462890625 +InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,11.8088283538818,0.229636758565903,130.071929931641,544.9453125,-38.0807571411133,14.9245204925537,0.211568489670753,96.8894271850586,7.62540006637573,-154.778671264648,30.6511726379395,0.277622014284134,-17.4393768310547,53.0052757263184,0.0,0.788431525230408,361.068328857422,79.6533660888672,94.7832641601562,6.83479976654053,3.0,0.620201408863068,0.37979856133461,0.0,-0.738006711006165,0.451940089464188,284.026062011719,173.931686401367,-0.0831534266471863,0.0325892977416515,-110.094360351562,-337.975891113281,206.969451904297 +InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,24.336311340332,0.187189534306526,162.730667114258,1209.03051757812,-31.4146976470947,21.485912322998,0.068059466779232,44.7465286254883,4.11015892028809,-299.251190185547,44.9636878967285,0.226950168609619,-20.6539764404297,52.9006080627441,0.0,0.93194055557251,612.715698242188,269.525939941406,495.640747070312,14.1261758804321,2.0,0.376467734575272,0.623532235622406,1.0,-0.692299842834473,1.14663553237915,247.513336181641,409.948913574219,-0.0477817505598068,0.0326800718903542,162.435577392578,-455.161010742188,753.869567871094 +InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,25.8241405487061,0.364110440015793,6.74927568435669,317.743499755859,-2.12545323371887,13.6731672286987,0.0150877712294459,6.33227252960205,1.14746129512787,-5.10974597930908,36.6558609008789,0.0588592812418938,-0.892043590545654,15.798620223999,1.16146242618561,0.984912216663361,413.363433837891,169.395202636719,128.245834350586,5.73856925964355,2.0,0.0383167006075382,0.96168327331543,0.0,-0.0290088336914778,0.728071868419647,16.0813541412354,403.614349365234,-0.00506427185609937,0.0325787626206875,387.532989501953,-12.1748828887939,305.568634033203 +InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,32.5665550231934,0.172782838344574,60.9779090881348,861.142395019531,-17.8017101287842,18.5219211578369,0.143218785524368,75.9222717285156,0.213732734322548,-99.0554351806641,41.7934455871582,0.176959216594696,-9.43693351745605,36.3236312866211,0.656685173511505,0.856781184673309,454.191619873047,220.042846679688,357.448150634766,9.81872844696045,6.0,0.216987207531929,0.783012807369232,1.0,-0.352484405040741,1.2719634771347,115.027931213379,415.085968017578,-0.0335809141397476,0.0349395126104355,300.058044433594,-186.856887817383,674.285522460938 +InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,23.8025188446045,0.328635334968567,41.3652954101562,366.360626220703,-10.4641132354736,11.6903743743896,0.066031239926815,29.7277126312256,7.44989252090454,-33.6614570617676,31.977481842041,0.320891827344894,-4.71101474761963,22.1544876098633,1.14035248756409,0.933968782424927,420.479064941406,161.320861816406,131.276596069336,5.26308584213257,2.0,0.204085454344749,0.795914530754089,0.0,-0.166076749563217,0.647684097290039,91.8806533813477,358.326141357422,-0.0232429038733244,0.0259666759520769,266.445465087891,-74.7688751220703,291.591766357422 +InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,26.2666912078857,0.149744272232056,254.441711425781,1670.72546386719,-53.9361114501953,36.4147338867188,0.151617348194122,114.174057006836,0.997903943061829,-564.51416015625,44.9873085021973,0.188470810651779,-40.616096496582,90.3508453369141,6.59692144393921,0.848382651805878,638.866821289062,312.628845214844,693.610412597656,27.4217834472656,3.0,0.448694974184036,0.551304996013641,0.0,-0.995491921901703,1.22314655780792,337.885650634766,415.155212402344,-0.0716244131326675,0.0483569167554379,77.2695541381836,-749.646118164062,921.079345703125 +InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,28.6488971710205,0.230430543422699,171.89826965332,970.769897460938,-22.8538951873779,22.2126121520996,0.0340300463140011,24.6794033050537,1.18123209476471,-230.099517822266,38.5751037597656,0.22258223593235,-16.5741901397705,45.0665054321289,0.637607395648956,0.965969979763031,700.544494628906,354.051422119141,473.926025390625,16.1091156005859,2.0,0.326834052801132,0.673165917396545,0.0,-0.437493413686752,0.901086211204529,237.027862548828,488.196014404297,-0.0315128825604916,0.030628627166152,251.168151855469,-317.280670166016,653.4892578125 +InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,23.6245193481445,0.154014647006989,110.685203552246,959.403625488281,-33.5024337768555,17.4852962493896,0.168670877814293,92.009391784668,0.571549355983734,-194.669937133789,35.9554824829102,0.0970291495323181,-18.275463104248,50.9877281188965,0.0366172306239605,0.831329107284546,453.487243652344,186.881362915039,328.681518554688,9.53816986083984,6.0,0.371967881917953,0.628032147884369,4.0,-0.654206335544586,1.10456466674805,202.9072265625,342.589416503906,-0.0614163875579834,0.0320539027452469,139.682174682617,-356.867340087891,602.536315917969 +InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,36.7634162902832,0.166773527860641,108.730804443359,1356.02392578125,-36.6501312255859,29.2924556732178,0.207328349351883,148.361312866211,6.2788667678833,-206.043029785156,51.9745826721191,0.136126726865768,-26.2263298034668,65.9425888061523,3.12513136863708,0.792671620845795,567.224914550781,403.332885742188,764.309020996094,20.9612789154053,5.0,0.21233843266964,0.787661552429199,3.0,-0.402377754449844,1.49260532855988,151.946472167969,563.639770507812,-0.0512169301509857,0.0409349054098129,411.693328857422,-287.936004638672,1068.087890625 +InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,35.7324829101562,0.0964939370751381,291.967315673828,2675.83056640625,-73.1965026855469,35.5110130310059,0.250482708215714,193.126037597656,2.10499691963196,-1013.28070068359,49.543514251709,0.101156875491142,-56.4356307983398,108.707511901855,0.171787366271019,0.749517261981964,577.889404296875,302.497497558594,1049.82592773438,27.3795375823975,9.0,0.491143137216568,0.50885683298111,2.0,-1.7045259475708,1.76600193977356,378.678924560547,392.336486816406,-0.0949351936578751,0.0460574589669704,13.6575508117676,-1314.2158203125,1361.61474609375 +InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,31.0859336853027,0.136350870132446,211.072555541992,1635.63391113281,-40.8518905639648,23.4082660675049,0.0741272419691086,52.6717376708984,0.368896216154099,-485.867736816406,54.9480667114258,0.181009367108345,-29.0276546478271,64.2601547241211,0.0,0.92587274312973,657.886657714844,293.820709228516,676.345703125,16.6329402923584,2.0,0.418053805828094,0.581946194171906,0.0,-0.962317764759064,1.33958148956299,297.051635742188,413.506774902344,-0.057492658495903,0.0329434797167778,116.455116271973,-683.782958984375,951.850891113281 +InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,11.1192417144775,0.23834852874279,72.8398590087891,423.975738525391,-35.0911560058594,23.2051906585693,0.166929304599762,59.7295303344727,7.2235221862793,-86.3085021972656,17.7207584381104,0.159442588686943,-12.5560836791992,58.2963485717773,5.27668619155884,0.833070695400238,298.083801269531,55.1905174255371,65.3956604003906,8.30312728881836,4.0,0.568926393985748,0.431073606014252,4.0,-0.674125194549561,0.510782420635223,203.569442749023,154.243881225586,-0.0980711281299591,0.0648527890443802,-49.3255577087402,-241.210983276367,182.764755249023 +InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,27.1381397247314,0.18159806728363,122.690773010254,1031.9365234375,-27.5909824371338,20.955509185791,0.0836835354566574,49.3285102844238,0.336160928010941,-214.786468505859,45.0598602294922,0.108415745198727,-16.263916015625,48.5464935302734,0.0,0.916316449642181,540.136413574219,224.778121948242,393.50390625,12.3525371551514,4.0,0.353098571300507,0.646901428699493,2.0,-0.618145883083344,1.13248670101166,208.139221191406,381.32568359375,-0.0468068271875381,0.0355500504374504,173.186477661133,-364.375305175781,667.561157226562 +InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,27.4769325256348,0.188778638839722,158.366317749023,1307.76428222656,-30.4828071594238,28.7147216796875,0.106104664504528,76.9322280883789,1.1612594127655,-285.639617919922,48.6570663452148,0.174349933862686,-22.1018581390381,59.1975288391113,0.230288937687874,0.893895328044891,648.127624511719,367.345458984375,662.567749023438,20.8198928833008,2.0,0.301241725683212,0.69875830411911,0.0,-0.54333883523941,1.26032519340515,218.418273925781,506.641571044922,-0.0420417785644531,0.0396032445132732,288.223297119141,-393.953186035156,913.811157226562 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,16.6800708770752,0.234716936945915,73.4163665771484,614.706481933594,-36.1785125732422,17.9953498840332,0.285793840885162,130.851028442383,5.02672290802002,-98.5681076049805,27.4759292602539,0.218195930123329,-16.5643730163574,54.1738624572754,1.22829222679138,0.714206159114838,327.000091552734,136.211288452148,182.875961303711,8.23919105529785,4.0,0.350222706794739,0.649777293205261,0.0,-0.470205634832382,0.87238472700119,160.349868774414,297.501251220703,-0.0790180712938309,0.039303932338953,137.151397705078,-215.2841796875,399.422332763672 +InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,25.7773475646973,0.226943075656891,118.621604919434,1009.849609375,-28.6675033569336,23.1096725463867,0.0746235772967339,44.6371231079102,2.94716501235962,-200.262832641602,47.1046524047852,0.125015407800674,-17.1478614807129,51.7771759033203,0.348465204238892,0.925376415252686,553.526672363281,239.178314208984,403.792633056641,13.8233690261841,4.0,0.331530541181564,0.668469429016113,3.0,-0.559706211090088,1.12854313850403,198.3095703125,399.854217529297,-0.047925841063261,0.0386343561112881,201.544662475586,-334.795989990234,675.053588867188 +InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,44.686279296875,0.211255982518196,82.2300720214844,1161.20751953125,-32.4400863647461,22.6645069122314,0.21796053647995,136.23828125,7.08723735809326,-152.763366699219,71.3177185058594,0.13934063911438,-20.2769813537598,55.1045951843262,0.705514132976532,0.78203946352005,488.821105957031,308.469177246094,573.060302734375,14.1666631698608,3.0,0.210468962788582,0.789531052112579,2.0,-0.390999883413315,1.46675562858582,131.555603027344,493.503784179688,-0.0518992058932781,0.0362597666680813,361.948181152344,-244.398147583008,916.809387207031 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0264139175415,0.5,59.5121383666992,96.561279296875,-27.3381233215332,14.3933076858521,0.0,0.0,40.5810012817383,-17.7257099151611,7.45358610153198,0.500762104988098,-8.86285495758057,41.7314300537109,26.362642288208,1.0,324.193969726562,45.5895919799805,13.5788745880127,4.66622352600098,0.0,0.566233694553375,0.433766335248947,0.0,-0.168652877211571,0.129197433590889,183.569549560547,140.624435424805,-0.0843264386057854,0.0443972088396549,-42.9451141357422,-54.6762466430664,41.8850288391113 +InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,26.7457256317139,0.146949306130409,246.095901489258,1620.13488769531,-37.0603561401367,31.095272064209,0.159520298242569,122.554244995117,2.54863405227661,-518.971069335938,56.1302757263184,0.171961560845375,-28.4722633361816,68.155632019043,0.805785894393921,0.840479731559753,645.713134765625,344.138854980469,725.725708007812,23.8894824981689,5.0,0.416945785284042,0.58305424451828,1.0,-0.879262149333954,1.22955429553986,320.325836181641,447.941528320312,-0.0482388809323311,0.0404745452105999,127.615692138672,-675.508422851562,944.62646484375 +InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,10.2732419967651,0.274989813566208,97.5811080932617,526.582702636719,-42.1856842041016,15.1928234100342,0.257325112819672,107.777755737305,2.67050671577454,-122.683288574219,24.8467578887939,0.234850436449051,-17.669002532959,57.3785095214844,0.443143755197525,0.742674887180328,311.061065673828,77.844841003418,97.8699798583984,6.36334419250488,2.0,0.556252419948578,0.443747580051422,1.0,-0.699345111846924,0.557899057865143,232.980102539062,185.85871887207,-0.100720569491386,0.0362736769020557,-47.1213874816895,-292.912872314453,233.669799804688 +InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,21.6384830474854,0.389582335948944,88.7792739868164,308.180419921875,-5.99849033355713,10.5666904449463,0.00829148758202791,3.71100640296936,0.757293701171875,-61.130428314209,32.361515045166,0.156112372875214,-2.68473362922668,16.5651817321777,0.942628502845764,0.991708517074585,443.857208251953,111.538024902344,76.8013381958008,4.72931480407715,2.0,0.443193256855011,0.556806743144989,0.0,-0.305167973041534,0.383398413658142,198.35920715332,249.208999633789,-0.0134024051949382,0.0236091185361147,50.8497848510742,-136.583480834961,171.596939086914 +InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,25.5923118591309,0.176739528775215,148.788330078125,782.190185546875,-37.5454864501953,8.15066242218018,0.000362628896255046,0.188691914081573,0.0,-223.661041259766,41.7276878356934,0.277267694473267,-19.5365829467773,45.6961479187012,0.0523181706666946,0.999637365341187,520.155700683594,121.96996307373,183.347229003906,4.24115133285522,1.0,0.549524545669556,0.450475454330444,0.0,-0.826054275035858,0.677162051200867,285.942016601562,234.402374267578,-0.0721550732851028,0.0156639758497477,-51.5396423339844,-429.832702636719,352.357482910156 +InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,14.3988628387451,0.164733573794365,158.836776733398,796.442077636719,-37.9932746887207,21.5407180786133,0.0775441378355026,40.7327117919922,1.80001938343048,-240.830154418945,32.781135559082,0.112955518066883,-19.9572677612305,59.533992767334,2.35872626304626,0.922455847263336,484.551513671875,117.086761474609,177.5283203125,11.3150005340576,4.0,0.575655043125153,0.424344956874847,3.0,-0.872814834117889,0.64339679479599,302.382507324219,222.901718139648,-0.0723289847373962,0.0410077385604382,-79.4807891845703,-458.475891113281,337.966186523438 +InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,15.4188632965088,0.256106972694397,86.6216278076172,622.473571777344,-24.3168449401855,25.00710105896,0.169990539550781,80.8330917358398,4.44182443618774,-113.392105102539,29.94313621521,0.168443113565445,-11.5630302429199,49.3239479064941,5.73105955123901,0.830009460449219,394.682159423828,139.493118286133,182.603576660156,11.8912572860718,5.0,0.383087038993835,0.616912961006165,2.0,-0.501480400562286,0.807570397853851,182.163726806641,293.351501464844,-0.051137886941433,0.0525894835591316,111.187797546387,-238.461563110352,384.012023925781 +InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,18.0040702819824,0.217134490609169,96.4605484008789,639.200988769531,-37.5072784423828,22.0914974212646,0.186600655317307,85.6344223022461,8.22414779663086,-134.354415893555,27.2959308624268,0.2974873483181,-17.2127685546875,59.5987739562988,0.657947182655334,0.813399314880371,373.28369140625,114.145294189453,158.98649597168,10.1381883621216,4.0,0.458014577627182,0.541985392570496,3.0,-0.637942492961884,0.754900693893433,210.191192626953,248.726928710938,-0.0817297846078873,0.0481382124125957,38.5357322692871,-292.763366699219,346.437622070312 +InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,33.4753456115723,0.0881693810224533,457.764953613281,2413.10864257812,-57.9416961669922,32.6280136108398,0.0512352809309959,48.4658737182617,0.651797473430634,-1167.75708007812,65.7446517944336,0.163326501846313,-54.8097839355469,90.569709777832,2.42438006401062,0.948764741420746,897.481323242188,437.051208496094,1114.91638183594,30.8643798828125,4.0,0.511574327945709,0.488425701856613,1.0,-1.30502450466156,1.24597251415253,483.922302246094,462.024932861328,-0.0612525679171085,0.0344924256205559,-21.8973598480225,-1234.484375,1178.62426757812 +InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,22.2476902008057,0.185599327087402,174.446090698242,1081.04223632812,-48.2861061096191,21.2625541687012,0.234594851732254,140.392181396484,4.55095148086548,-315.122528076172,41.6143074035645,0.163991138339043,-28.8965911865234,69.5486602783203,0.649819850921631,0.765405118465424,458.053070068359,183.690628051758,331.822052001953,12.7244749069214,6.0,0.487093567848206,0.512906432151794,1.0,-0.879894495010376,0.926523387432098,291.498840332031,306.946441650391,-0.0806859210133553,0.0355296544730663,15.4476041793823,-526.568664550781,554.473510742188 +InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,51.6626930236816,0.160772353410721,88.1002883911133,1400.56188964844,-24.3820686340332,18.6041259765625,0.124545335769653,88.9371490478516,0.0274716839194298,-172.792114257812,69.9333038330078,0.13330814242363,-17.4111022949219,42.9861946105957,0.448582649230957,0.875454664230347,625.157409667969,421.830749511719,827.341491699219,13.2851047515869,4.0,0.172769024968147,0.827230989933014,0.0,-0.338853895664215,1.62245762348175,123.373420715332,590.721130371094,-0.0341440364718437,0.0260527487844229,467.347717285156,-241.973709106445,1158.58813476562 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,27.1381397247314,0.260415077209473,75.4894256591797,708.4296875,-25.3488616943359,15.3892164230347,0.0869140326976776,43.6011428833008,3.54500365257263,-106.604354858398,42.8598594665527,0.162676706910133,-12.7164649963379,40.7380752563477,0.0,0.9130859375,458.057098388672,176.171569824219,248.785247802734,7.72012710571289,3.0,0.299964755773544,0.700035214424133,0.0,-0.423603028059006,0.988572955131531,150.479797363281,351.178436279297,-0.0505301393568516,0.0306766927242279,200.698654174805,-212.503952026367,495.925750732422 +InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,33.6617622375488,0.179410561919212,97.15185546875,920.472534179688,-13.8781080245972,21.6020011901855,0.0596974901854992,37.8487319946289,0.126817852258682,-141.047927856445,50.4982376098633,0.198905199766159,-8.79884243011475,35.480110168457,2.47084355354309,0.940302491188049,596.160034179688,304.815216064453,442.539703369141,13.695858001709,4.0,0.241691082715988,0.758308947086334,0.0,-0.350894212722778,1.10093522071838,153.234252929688,480.774475097656,-0.0218894593417645,0.0340720862150192,327.540222167969,-222.470001220703,698.002502441406 +InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,16.4908638000488,0.200257673859596,156.630752563477,740.984985351562,-42.6527252197266,13.975643157959,0.169454917311668,89.1362762451172,1.97327649593353,-220.64094543457,34.9871368408203,0.250377357006073,-22.4360885620117,56.6283683776855,2.03149962425232,0.83054506778717,436.881408691406,120.063842773438,169.130249023438,7.35143518447876,4.0,0.566078126430511,0.433921903371811,0.0,-0.797416865825653,0.61125248670578,297.76708984375,228.250579833984,-0.0810861140489578,0.0265687722712755,-69.5165100097656,-419.455383300781,321.529602050781 +InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,28.0105533599854,0.360040009021759,17.0026111602783,395.991119384766,-4.50718402862549,15.8955821990967,0.0283122714608908,13.2241411209106,2.85249042510986,-14.4147882461548,37.989444732666,0.0509170144796371,-2.10522270202637,20.4027671813965,1.00361227989197,0.971687734127045,453.857482910156,201.162628173828,170.545379638672,7.4245343208313,2.0,0.077934555709362,0.922065436840057,0.0,-0.0660727992653847,0.781725704669952,36.401798248291,430.679809570312,-0.0096496706828475,0.0340317003428936,394.278015136719,-30.8613910675049,365.129730224609 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.31924200057983,0.51353257894516,51.0590896606445,206.255401611328,-17.7794532775879,16.3922786712646,0.0608033835887909,21.2941074371338,10.9352178573608,-30.0709190368652,17.8407573699951,0.210716232657433,-6.22658777236938,34.1717338562012,6.30231332778931,0.939196586608887,328.918426513672,71.5897369384766,42.1623115539551,5.74078178405762,1.0,0.416303128004074,0.583696901798248,1.0,-0.245179027318954,0.34376448392868,145.794570922852,204.41796875,-0.050767607986927,0.0468066595494747,58.6233940124512,-85.8647689819336,120.390640258789 +InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,23.9633121490479,0.159031242132187,185.213745117188,1482.17907714844,-38.6046333312988,37.9064559936523,0.244688019156456,177.234954833984,3.84061670303345,-378.998260498047,44.236686706543,0.141142174601555,-27.9625072479248,76.5110855102539,0.719074428081512,0.755311965942383,547.095397949219,339.440673828125,694.588989257812,27.4567947387695,5.0,0.353020459413528,0.646979510784149,2.0,-0.722377002239227,1.32389807701111,255.703430175781,468.626892089844,-0.0532970018684864,0.0523331053555012,212.923461914062,-523.239562988281,958.939514160156 +InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,31.0365180969238,0.320509254932404,74.0338973999023,546.882507324219,-15.1424598693848,12.5180406570435,0.0321987792849541,17.5490264892578,2.83872699737549,-74.2866821289062,37.5894813537598,0.218497395515442,-8.25296592712402,27.6605014801025,0.144439846277237,0.967801213264465,527.472473144531,223.014556884766,223.776031494141,6.82260179519653,2.0,0.249231725931168,0.750768303871155,0.0,-0.250082701444626,0.753331780433655,135.836654663086,409.184875488281,-0.0277832336723804,0.0229679755866528,273.348205566406,-136.30046081543,410.58203125 +InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,13.9872417449951,0.189888775348663,203.583602905273,993.338684082031,-60.765251159668,19.4973430633545,0.216916725039482,129.880935668945,3.10408663749695,-337.744110107422,33.5287590026855,0.179058328270912,-36.3837661743164,80.2625961303711,0.940400838851929,0.783083260059357,468.878479003906,154.929244995117,257.026794433594,11.6742181777954,4.0,0.567855775356293,0.432144194841385,0.0,-0.94206976890564,0.716924905776978,340.009002685547,258.750396728516,-0.101485252380371,0.0325629003345966,-81.2586059570312,-564.073120117188,429.265533447266 +InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,7.95044898986816,0.297334164381027,50.0839729309082,373.855041503906,-27.358512878418,20.5490455627441,0.340888977050781,115.653930664062,8.15443325042725,-55.1892623901367,19.6915512084961,0.265142470598221,-9.2819652557373,47.9075584411621,2.48483514785767,0.659111022949219,223.617614746094,65.0212097167969,71.6491165161133,6.97170639038086,3.0,0.435114860534668,0.564885139465332,2.0,-0.479468107223511,0.622466444969177,147.622085571289,191.649459838867,-0.0806389823555946,0.0605681352317333,44.0273666381836,-162.669876098633,211.185165405273 +InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,3.24600005149841,0.345452934503555,96.6391143798828,163.702209472656,-29.1115779876709,37.9427452087402,0.23177906870842,82.2067718505859,18.1401920318604,-44.6040267944336,7.23400020599365,1.0,-10.325216293335,67.0543212890625,82.2067718505859,0.768220901489258,272.470520019531,29.1568775177002,13.4574298858643,13.4574298858643,0.0,0.768220901489258,0.23177906870842,0.0,-0.354574292898178,0.106978215277195,272.470520019531,82.2067718505859,-0.0820790603756905,0.106978215277195,-190.263748168945,-125.759460449219,37.9427452087402 +InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,11.2656564712524,0.142608597874641,170.514892578125,565.193481445312,-44.4202842712402,9.80415439605713,0.0154555793851614,8.08230304718018,7.02970314025879,-184.293304443359,39.5343437194824,0.212239563465118,-23.2290363311768,54.224437713623,1.7153844833374,0.984544396400452,514.855285644531,102.948844909668,111.267601013184,5.12696075439453,0.0,0.623537480831146,0.376462489366531,0.0,-0.673922300338745,0.406882464885712,326.071197509766,196.866394042969,-0.0849437564611435,0.0187482293695211,-129.204803466797,-352.419311523438,212.774139404297 +InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,5.80882787704468,0.365066587924957,93.8738021850586,297.084808349609,-33.4702835083008,10.1215629577637,0.0495563931763172,17.9659824371338,6.55878019332886,-76.9260787963867,21.3911724090576,0.15909019112587,-12.1341876983643,43.5918464660645,1.05066609382629,0.950443625450134,344.570129394531,37.5586395263672,30.7779026031494,3.6694324016571,1.0,0.714236199855804,0.285763829946518,1.0,-0.585289895534515,0.234172791242599,258.936401367188,103.599708557129,-0.0923226177692413,0.0279187709093094,-155.336700439453,-212.188720703125,84.8960952758789 +InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,35.4977607727051,0.297245770692825,56.4796981811523,555.918579101562,-15.4790639877319,11.8619003295898,0.0848048850893974,45.1165657043457,2.93743181228638,-59.0185279846191,43.9702377319336,0.288928955793381,-8.23492908477783,27.3409652709961,0.190999314188957,0.915195107460022,486.887756347656,226.548904418945,236.732559204102,6.31058263778687,2.0,0.199554726481438,0.800445258617401,0.0,-0.208524957299232,0.836426258087158,106.16397857666,425.840362548828,-0.0290957484394312,0.0222966242581606,319.676361083984,-110.936180114746,444.982391357422 +InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,4.09320688247681,0.406662255525589,50.132137298584,75.5463333129883,-22.2799205780029,2.49348020553589,0.00238648476079106,0.56607574224472,26.8186893463135,-15.9666481018066,10.7067928314209,0.706184029579163,-5.28481149673462,24.7733993530273,0.399753630161285,0.997613489627838,236.634582519531,6.13201093673706,1.95299196243286,0.591455161571503,0.0,0.891013860702515,0.108986109495163,0.0,-0.283780157566071,0.0347111262381077,211.349075317383,25.8515777587891,-0.0939285755157471,0.010512113571167,-185.497497558594,-67.3128356933594,8.23350143432617 +InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,37.6853485107422,0.201694160699844,90.5064697265625,1007.55822753906,-12.6185207366943,17.3881034851074,0.0532952658832073,35.1166648864746,1.55088555812836,-138.396499633789,46.2586517333984,0.195726349949837,-8.3144416809082,30.0066242218018,0.639745950698853,0.946704745292664,623.791137695312,343.653015136719,525.491516113281,11.4571571350098,4.0,0.20846363902092,0.791536390781403,0.0,-0.318768829107285,1.21036505699158,137.358322143555,521.549499511719,-0.0191506613045931,0.0263892821967602,384.191162109375,-210.039260864258,797.518981933594 +InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,20.131311416626,0.624312400817871,14.7535266876221,194.56657409668,-1.53488481044769,10.5564117431641,0.0,0.0,0.0,-8.2237434387207,24.0886878967285,0.0744587928056717,-0.535760045051575,12.0912961959839,1.05254864692688,1.0,349.055541992188,107.086250305176,59.6907997131348,3.68477416038513,0.0,0.121089570224285,0.878910422325134,0.0,-0.0674963742494583,0.489912241697311,42.2669868469238,306.78857421875,-0.00439725071191788,0.0302427839487791,264.521575927734,-23.5599842071533,171.006591796875 +InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,11.8900699615479,0.673323392868042,22.3863220214844,146.342102050781,-15.3562068939209,10.9946813583374,0.145350441336632,47.8729705810547,32.2339935302734,-9.94667625427246,18.0299301147461,0.298523545265198,-5.05775737762451,26.350887298584,9.42571640014648,0.854649543762207,281.489440917969,86.0932846069336,38.2529106140137,3.62123489379883,1.0,0.206364348530769,0.793635666370392,0.0,-0.0916916728019714,0.352627694606781,67.9686584472656,261.393768310547,-0.0466240383684635,0.033381711691618,193.425109863281,-30.1997909545898,116.142311096191 +InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,20.7445182800293,0.233754083514214,128.411087036133,856.503540039062,-43.7811546325684,22.4377193450928,0.225528195500374,126.023735046387,12.2223453521729,-196.824966430664,43.0394821166992,0.142971158027649,-24.4646339416504,66.2188720703125,3.0679304599762,0.774471819400787,432.769958496094,183.839309692383,281.783813476562,12.5380563735962,2.0,0.411243945360184,0.588756084442139,2.0,-0.630343377590179,0.902429044246674,229.800521850586,328.9931640625,-0.0783494040369987,0.0401538498699665,99.1926574707031,-352.231903076172,504.271667480469 +InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,18.6628971099854,0.27266526222229,222.251968383789,718.853454589844,-30.4384021759033,14.4855337142944,0.0482484474778175,34.0145797729492,8.91444683074951,-226.623138427734,32.7771034240723,0.223621264100075,-21.4587097167969,44.9239349365234,0.295368671417236,0.951751530170441,670.973449707031,274.756195068359,280.159973144531,10.2121276855469,2.0,0.447179734706879,0.552820265293121,0.0,-0.455974698066711,0.563692927360535,315.256378173828,389.731689453125,-0.0431757718324661,0.0205472037196159,74.4753189086914,-321.456695556641,397.396789550781 +InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,28.2865180969238,0.180640920996666,180.374206542969,1422.26452636719,-38.5141906738281,25.1659488677979,0.144290417432785,97.2997360229492,1.32726764678955,-380.435150146484,50.3054809570312,0.149669989943504,-25.9713764190674,63.6801414489746,0.649554848670959,0.855709552764893,577.032897949219,274.350280761719,578.644226074219,16.9702205657959,4.0,0.396667003631592,0.603332996368408,1.0,-0.836627840995789,1.27251613140106,267.485504150391,406.847106933594,-0.0571145340800285,0.0373197868466377,139.361602783203,-564.165466308594,858.09912109375 +InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,15.0344839096069,0.475335121154785,50.1164588928223,304.764739990234,-11.0827856063843,14.164234161377,0.041810404509306,17.372106552124,8.25757312774658,-36.760124206543,26.4035167694092,0.102505601942539,-4.60486698150635,25.2470207214355,0.635061621665955,0.958189606666565,398.125122070312,122.521499633789,89.8687896728516,5.88520002365112,0.0,0.290298014879227,0.709701955318451,0.0,-0.212931871414185,0.520562171936035,120.618026733398,294.879211425781,-0.0266735479235649,0.0340898372232914,174.261184692383,-88.4726028442383,216.292144775391 +InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,36.357795715332,0.20518159866333,127.062385559082,1211.04370117188,-18.5817260742188,22.8936824798584,0.0526653751730919,34.8866081237793,1.04595768451691,-232.296798706055,65.0762023925781,0.0453237965703011,-12.308910369873,41.4754066467285,0.126858130097389,0.94733464717865,627.533569335938,311.738128662109,569.922973632812,15.1652383804321,1.0,0.289567530155182,0.710432469844818,0.0,-0.529390454292297,1.29882025718689,191.815383911133,470.604827880859,-0.0280512664467096,0.0345606654882431,278.789428710938,-350.678924560547,860.36474609375 +InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,11.6196556091309,0.441959112882614,36.345329284668,257.940093994141,-17.9702816009521,12.9804983139038,0.163257017731667,59.5478019714355,4.36751317977905,-25.7023963928223,15.7383441925049,0.403482526540756,-6.55463838577271,30.9507808685303,3.40064716339111,0.836742997169495,305.200988769531,96.6963424682617,68.3809356689453,4.73462104797363,2.0,0.273187577724457,0.726812422275543,0.0,-0.193190559744835,0.513981342315674,99.6448287963867,265.103942871094,-0.0492675602436066,0.0355875007808208,165.459121704102,-70.4660263061523,187.474060058594 +InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,35.463794708252,0.183012127876282,136.818313598633,1413.0703125,-22.7009048461914,24.9114589691162,0.0954572260379791,70.8631210327148,2.3401780128479,-260.433319091797,61.9962043762207,0.133283674716949,-16.852123260498,47.612361907959,0.0251495502889156,0.904542803764343,671.491577148438,414.272216796875,788.566101074219,18.4931392669678,4.0,0.248268306255341,0.751731693744659,1.0,-0.472578108310699,1.43091940879822,184.303146362305,558.051574707031,-0.0305795911699533,0.0335573516786098,373.748413085938,-350.820587158203,1062.24975585938 +InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,11.3652772903442,0.305978894233704,44.1838836669922,465.6611328125,-29.6862144470215,24.7498683929443,0.327181041240692,120.608680725098,6.77072525024414,-55.8140335083008,24.1187229156494,0.172405213117599,-10.9432229995728,54.4360809326172,3.74530506134033,0.672818958759308,248.021118164062,91.7040405273438,115.842529296875,9.12353897094727,2.0,0.325149446725845,0.674850583076477,3.0,-0.410735785961151,0.852485835552216,119.859771728516,248.77001953125,-0.0805312395095825,0.0671401768922806,128.910263061523,-151.409454345703,314.251678466797 +InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,7.04762077331543,0.166287913918495,147.982131958008,358.838989257812,-35.5070724487305,10.7970561981201,0.0,0.0,7.39241361618042,-112.763656616211,20.6723785400391,0.171776577830315,-16.7207050323486,46.304126739502,1.1560583114624,1.0,470.911987304688,73.7759704589844,56.2179222106934,5.08446311950684,0.0,0.667313277721405,0.332686692476273,0.0,-0.50849848985672,0.253510117530823,314.245849609375,156.666152954102,-0.0754006505012512,0.0229279696941376,-157.579681396484,-239.458038330078,119.380958557129 +InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,34.1001739501953,0.166620895266533,312.333343505859,1507.18798828125,-40.676441192627,17.7381381988525,0.120459124445915,101.316101074219,0.170826256275177,-559.689331054688,54.4178237915039,0.148996785283089,-34.2122573852539,58.4145812988281,0.477946281433105,0.879540860652924,739.766723632812,395.086975097656,707.980590820312,14.919243812561,5.0,0.441510289907455,0.558489680290222,0.0,-0.791169404983521,1.00079202651978,371.346710205078,469.736114501953,-0.0483619943261147,0.0210896451026201,98.3893814086914,-665.439025878906,841.748962402344 +InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,19.7276916503906,,,,,,,,,,35.3923072814941,,,,,,,,,,3.0,,,1.0,,,,,,,,, +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.35320711135864,0.333333343267441,65.9949340820312,102.80339050293,-27.7929286956787,8.75382328033447,0.0725431963801384,20.6932125091553,22.7199974060059,-23.7841053009033,8.96679306030273,0.712559044361115,-7.92803478240967,36.5467529296875,14.745135307312,0.927456796169281,264.560455322266,15.3747186660767,5.54093885421753,2.49706029891968,0.0,0.811050951480865,0.188949048519135,0.0,-0.292296975851059,0.0680958852171898,231.355255126953,53.8984069824219,-0.0974323302507401,0.0306878555566072,-177.456848144531,-83.3787841796875,19.4246025085449 +InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,30.8108978271484,0.206458747386932,54.2381935119629,731.900451660156,-33.5574264526367,20.7131614685059,0.329078525304794,144.087173461914,6.47356176376343,-90.6632919311523,30.3951015472412,0.273995488882065,-14.693133354187,54.2705879211426,0.603758037090302,0.670921444892883,293.763214111328,137.47477722168,229.799606323242,9.06926536560059,6.0,0.282913535833359,0.717086493968964,1.0,-0.47291162610054,1.19866490364075,123.873802185059,313.976593017578,-0.0766413062810898,0.0473064780235291,190.102798461914,-207.064544677734,524.8359375 +InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,10.3220348358154,0.266569197177887,183.260604858398,667.305725097656,-58.6565704345703,8.06017303466797,0.0542208701372147,26.3224067687988,4.90416574478149,-251.903884887695,36.995964050293,0.166993767023087,-28.4757919311523,66.7167434692383,1.32343566417694,0.945779144763947,459.143920898438,52.4169578552246,72.0505905151367,3.91294288635254,1.0,0.777590394020081,0.222409620881081,0.0,-1.06884968280792,0.305716812610626,377.493957519531,107.972381591797,-0.120825208723545,0.0166029501706362,-269.521575927734,-518.890502929688,148.415222167969 +InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,26.4425182342529,0.236302256584167,147.555313110352,958.515075683594,-24.8654251098633,19.7037811279297,0.138770923018456,83.6879806518555,6.00282096862793,-234.525024414062,37.8394813537598,0.179376974701881,-14.9954843521118,44.569206237793,1.24669718742371,0.861229062080383,519.377685546875,216.132888793945,343.522521972656,11.8826732635498,6.0,0.40571928024292,0.59428071975708,2.0,-0.644851863384247,0.94455224275589,244.675354003906,358.390319824219,-0.0412317030131817,0.0326726958155632,113.714942932129,-388.888031005859,569.627014160156 +InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,6.15762090682983,0.223513722419739,123.035423278809,613.496215820312,-52.4366455078125,20.7457809448242,0.318681925535202,133.864791870117,8.07134914398193,-179.693817138672,22.9043788909912,0.213192000985146,-22.0264167785645,73.1824264526367,1.52864897251129,0.68131810426712,286.192901611328,53.4130477905273,78.010009765625,8.7144250869751,4.0,0.69728809595108,0.302711874246597,2.0,-1.01839256286621,0.442112118005753,292.901245117188,127.156455993652,-0.124832011759281,0.0493879318237305,-165.74479675293,-427.783630371094,185.712600708008 +InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,41.0926246643066,0.145988583564758,197.797073364258,1811.41528320312,-23.0354442596436,26.6661224365234,0.0583773143589497,49.4696922302246,0.399128586053848,-422.8076171875,75.2233734130859,0.137307420372963,-19.5205345153809,49.7015686035156,0.0,0.941622674465179,797.943237304688,520.311645507812,1112.20910644531,22.5972175598145,4.0,0.27544167637825,0.724558293819427,2.0,-0.588779389858246,1.54880332946777,233.412857055664,614.000122070312,-0.0271832589060068,0.0314676836133003,380.587249755859,-498.939270019531,1312.47595214844 +InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,30.9233112335205,0.142557471990585,172.085922241211,1517.45886230469,-46.5189552307129,26.2672500610352,0.149336472153664,91.6768035888672,0.410047382116318,-425.371795654297,45.5766868591309,0.116432093083858,-28.5577201843262,72.7862014770508,0.0936402454972267,0.850663542747498,522.217468261719,204.780258178711,506.187530517578,16.1253147125244,9.0,0.456623405218124,0.543376564979553,4.0,-1.1287077665329,1.34314930438995,280.318481445312,333.575775146484,-0.0757768154144287,0.0427879057824612,53.2572860717773,-692.9072265625,824.551635742188 +InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,10.9320697784424,0.0995416045188904,65.6380386352539,241.495651245117,-9.53142642974854,13.6781482696533,0.0,0.0,1.34609317779541,-40.700065612793,27.7879295349121,0.100572310388088,-3.71216869354248,23.2095756530762,1.41056478023529,1.0,389.466217041016,86.0458984375,53.3543357849121,5.32717657089233,0.0,0.432728976011276,0.567270994186401,0.0,-0.268321514129639,0.351746767759323,168.533325195312,220.932891845703,-0.024473050609231,0.0351202450692654,52.3995742797852,-104.502174377441,136.99348449707 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,22.1642761230469,0.148889571428299,225.101989746094,1379.65380859375,-59.9479331970215,17.547025680542,0.194859236478806,120.478515625,0.962526738643646,-502.297241210938,41.8937225341797,0.187391191720963,-37.0648994445801,77.4949569702148,0.0,0.805140793323517,497.806365966797,157.174209594727,350.721801757812,10.8490600585938,3.0,0.588846445083618,0.411153554916382,1.0,-1.31396424770355,0.917456567287445,364.074859619141,254.210021972656,-0.0969584360718727,0.0283801611512899,-109.864837646484,-812.404235839844,567.24951171875 +InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,12.4596557617188,0.257707685232162,109.331451416016,541.830993652344,-42.0757446289062,10.1830701828003,0.220753863453865,93.3504257202148,0.565120100975037,-140.088012695312,27.9403438568115,0.225037544965744,-17.7926158905029,52.2588119506836,0.332624971866608,0.779246151447296,329.520660400391,69.4885101318359,89.0366592407227,4.3061261177063,2.0,0.611405193805695,0.388594806194305,1.0,-0.783402502536774,0.497912287712097,258.545593261719,164.32551574707,-0.0995001643896103,0.024080790579319,-94.2200622558594,-331.278259277344,210.552719116211 +InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,25.4205188751221,0.191090866923332,93.8536758422852,959.803894042969,-30.2399387359619,26.2805271148682,0.189576238393784,106.776977539062,4.55499649047852,-159.933731079102,40.2594795227051,0.164804816246033,-17.0323524475098,56.5204658508301,1.52376937866211,0.810423791408539,456.463348388672,223.385971069336,380.66650390625,14.8022527694702,5.0,0.295844733715057,0.704155266284943,3.0,-0.504141688346863,1.19993364810944,166.631683349609,396.608642578125,-0.0536892302334309,0.046659529209137,229.976959228516,-283.952941894531,675.851013183594 +InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,22.27565574646,0.237977474927902,84.1598663330078,635.369323730469,-33.9117813110352,12.9718523025513,0.178503036499023,71.8451080322266,3.1582350730896,-132.855545043945,25.7523441314697,0.221727967262268,-13.6490421295166,46.8836326599121,0.0,0.821496963500977,330.641632080078,77.8357086181641,122.872184753418,5.22099828720093,4.0,0.519519507884979,0.480480462312698,1.0,-0.820118367671967,0.758490979671478,209.099716186523,193.387023925781,-0.084255650639534,0.0322292670607567,-15.7126998901367,-330.086791992188,305.282562255859 +InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,32.7041053771973,0.123649261891842,245.638366699219,2036.92395019531,-53.9153938293457,31.3233165740967,0.197725430130959,148.774444580078,1.32756423950195,-664.974792480469,50.6938934326172,0.108797632157803,-40.5675315856934,85.2387084960938,0.0410584658384323,0.802274584770203,603.655029296875,320.511749267578,867.666809082031,23.5685863494873,9.0,0.43387496471405,0.56612503528595,2.0,-1.17455565929413,1.53257369995117,326.460296630859,425.969177246094,-0.0716550797224045,0.041629571467638,99.5088577270508,-883.770263671875,1153.15368652344 +InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,27.6121406555176,0.170793071389198,155.363845825195,1314.67236328125,-31.8177509307861,35.265754699707,0.185561031103134,133.641510009766,2.65087604522705,-283.604370117188,49.9838600158691,0.161237567663193,-22.9152202606201,67.0835037231445,1.81531202793121,0.814438939094543,586.560913085938,363.327667236328,663.225769042969,25.3984813690186,4.0,0.299530357122421,0.700469672679901,0.0,-0.5467689037323,1.27865171432495,215.72248840332,504.479919433594,-0.0441788993775845,0.0489664487540722,288.757446289062,-393.784271240234,920.888061523438 +InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,27.2865543365479,0.22226095199585,83.1947479248047,1013.13415527344,-22.6013565063477,23.3624362945557,0.0993401110172272,57.5320014953613,8.41222381591797,-145.538543701172,50.1534461975098,0.120208777487278,-13.0893878936768,45.9637908935547,0.909468412399292,0.900659918785095,521.609741210938,252.210388183594,441.209716796875,13.530161857605,3.0,0.248042553663254,0.751957416534424,3.0,-0.433918654918671,1.31545305252075,143.651794433594,435.489929199219,-0.039025604724884,0.040339756757021,291.838134765625,-251.300384521484,761.833801269531 +InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,17.05810546875,0.166862040758133,74.8620758056641,775.805908203125,-29.2261028289795,28.0815467834473,0.197409600019455,91.685417175293,4.64911031723022,-125.049774169922,33.1018943786621,0.113383643329144,-13.5738458633423,57.3076515197754,2.56596899032593,0.802590429782867,372.757141113281,140.844818115234,235.267486572266,13.0422658920288,5.0,0.34705463051796,0.652945399284363,5.0,-0.579720854759216,1.09068143367767,161.186935424805,303.255615234375,-0.0629272758960724,0.0604629069566727,142.06867980957,-269.247009277344,506.558868408203 +InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,13.3452768325806,0.467983245849609,26.7213344573975,253.445266723633,-19.2693214416504,16.8768520355225,0.281022101640701,95.7099151611328,16.8194713592529,-19.8850116729736,19.7967224121094,0.294441163539886,-6.56270456314087,36.1461715698242,10.9038352966309,0.718977868556976,244.867965698242,89.2719573974609,66.4328384399414,5.74788236618042,2.0,0.2303696423769,0.769630372524261,1.0,-0.171432435512543,0.572730004787445,78.4588088989258,262.119079589844,-0.0565783083438873,0.0495535768568516,183.660278320312,-58.3860931396484,195.059173583984 +InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,14.7640695571899,0.230950638651848,61.7663688659668,621.181518554688,-43.2120170593262,22.246301651001,0.537439823150635,206.983276367188,5.85371828079224,-99.6242828369141,24.7579307556152,0.164570897817612,-16.6421680450439,65.4583206176758,0.98852676153183,0.462560147047043,178.144989013672,86.5574111938477,139.610275268555,8.5676794052124,5.0,0.416429311037064,0.583570718765259,2.0,-0.671667575836182,0.941253483295441,160.378692626953,224.749572753906,-0.112201623618603,0.0577633567154408,64.3708724975586,-258.678192138672,362.503326416016 +InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,21.9141044616699,0.274993181228638,77.8541030883789,582.299682617188,-24.3497085571289,18.400146484375,0.189725086092949,93.3579254150391,8.85741901397705,-92.1301193237305,34.9658966064453,0.239376842975616,-11.9817485809326,42.7498550415039,0.993706405162811,0.81027489900589,398.711578369141,164.278274536133,194.401794433594,9.05415058135986,2.0,0.321535289287567,0.678464710712433,1.0,-0.380494832992554,0.802873969078064,158.217712402344,333.851776123047,-0.0494842864573002,0.0373933911323547,175.634078979492,-187.229904174805,395.069793701172 +InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,38.4851417541504,0.120415985584259,150.823379516602,1771.08215332031,-42.5545082092285,24.9040412902832,0.0894041210412979,54.1086959838867,0.528113842010498,-441.364959716797,53.0148582458496,0.133031189441681,-25.75461769104,67.4585494995117,0.0,0.910595893859863,551.106079101562,215.461563110352,630.520202636719,15.0722942352295,9.0,0.411765158176422,0.588234841823578,4.0,-1.20497703552246,1.72139263153076,249.206359863281,356.008422851562,-0.0703130662441254,0.0411490984261036,106.802055358887,-729.269958496094,1041.81225585938 +InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,19.1368980407715,0.302229881286621,80.3149185180664,612.31005859375,-23.0298309326172,21.1866245269775,0.0898493602871895,44.9396476745605,11.370062828064,-98.322509765625,37.3391036987305,0.0859557464718819,-11.5187520980835,44.2164535522461,0.0162191540002823,0.910150647163391,455.226959228516,169.851699829102,207.934539794922,10.5968418121338,1.0,0.321045696735382,0.678954303264618,0.0,-0.393028080463409,0.831184148788452,160.57633972168,339.590270996094,-0.0460443198680878,0.0423591323196888,179.013916015625,-196.579528808594,415.730560302734 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,17.2716903686523,0.584441304206848,36.0907859802246,223.034729003906,-14.0229969024658,10.3794937133789,0.00757827935740352,2.82743334770203,1.65246880054474,-21.5748138427734,20.7483081817627,0.10148011893034,-5.23193836212158,24.4024906158447,0.0574454292654991,0.992421746253967,370.269592285156,103.110595703125,61.6387786865234,3.87255811691284,0.0,0.259270310401917,0.740729689598083,0.0,-0.154989928007126,0.442802906036377,96.7329788208008,276.364044189453,-0.0375853888690472,0.0278198234736919,179.631057739258,-57.8262825012207,165.208450317383 +InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,14.0319995880127,,,,,,,,,,7.51800012588501,,,,,,,,,,4.0,,,0.0,,,,,,,,, +InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.69962096214294,0.631549954414368,49.0724143981934,71.5610275268555,-17.1956043243408,8.92767333984375,0.0,0.0,52.8239517211914,-10.8420648574829,7.70037889480591,0.369666755199432,-5.56954145431519,26.1232776641846,10.6474771499634,1.0,323.893341064453,55.83447265625,12.3360748291016,2.89161396026611,0.0,0.467771142721176,0.532228827476501,0.0,-0.103349409997463,0.117590703070164,151.507949829102,172.385375976562,-0.0530903302133083,0.0275636222213507,20.877420425415,-33.4741859436035,38.0868453979492 +InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,26.2247257232666,0.178589627146721,134.732040405273,957.345092773438,-31.6531867980957,16.8608570098877,0.0560145564377308,31.4976234436035,0.0,-229.383666992188,49.0152740478516,0.244504541158676,-17.7989482879639,48.5140419006348,0.0,0.943985462188721,530.813781738281,181.462097167969,308.942413330078,9.48105239868164,2.0,0.426105439662933,0.573894560337067,0.0,-0.72545200586319,0.977065563201904,239.603958129883,322.707458496094,-0.0562912039458752,0.0299849081784487,83.1035232543945,-407.929931640625,549.415161132812 +InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,24.1697254180908,0.142010137438774,96.7209854125977,1236.66442871094,-47.0035667419434,25.401252746582,0.369696080684662,187.077926635742,1.88868224620819,-236.371383666992,42.8522758483887,0.117212854325771,-23.7852916717529,72.4048156738281,0.353873878717422,0.630303919315338,318.953735351562,159.347045898438,389.419952392578,12.8538379669189,7.0,0.377715975046158,0.62228399515152,3.0,-0.923080384731293,1.52076745033264,191.136245727539,314.895416259766,-0.0928866118192673,0.0501969642937183,123.759170532227,-467.107879638672,769.556457519531 +InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,26.6773471832275,0.214929088950157,137.558883666992,997.717163085938,-24.1217708587646,25.1123447418213,0.0949196368455887,60.6991539001465,4.24793004989624,-214.619659423828,52.6246528625488,0.141326069831848,-15.4253749847412,49.2341156005859,3.2702374458313,0.905080378055573,578.7802734375,271.375030517578,423.399932861328,16.0588283538818,3.0,0.336384117603302,0.663615882396698,1.0,-0.524827241897583,1.03537487983704,215.110717773438,424.368682861328,-0.0377209484577179,0.0392699837684631,209.257965087891,-335.6162109375,662.100952148438 +InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,3.14441394805908,1.0,31.8446559906006,89.2571716308594,-33.5208015441895,18.7029800415039,0.375553011894226,109.358840942383,109.358840942383,-9.76106071472168,3.89558601379395,0.347584366798401,-9.76106071472168,52.2237815856934,27.6555805206299,0.624446988105774,181.835311889648,52.9493827819824,16.2301063537598,5.44619846343994,1.0,0.375553011894226,0.624446988105774,0.0,-0.115114949643612,0.191406220197678,109.358840942383,181.835311889648,-0.115114949643612,0.0642285570502281,72.4764785766602,-33.5208015441895,55.7363739013672 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,19.634105682373,0.282865166664124,69.3082962036133,662.191223144531,-20.9651107788086,23.7932796478271,0.17697086930275,101.864486694336,9.87626266479492,-79.734748840332,32.0658950805664,0.246237322688103,-12.0675239562988,44.7583885192871,2.276686668396,0.823029160499573,473.73583984375,262.007446289062,301.422760009766,13.6954202651978,2.0,0.209191083908081,0.790808916091919,1.0,-0.240660920739174,0.909774899482727,120.410453796387,455.189880371094,-0.0364230312407017,0.0413364619016647,334.779418945312,-138.524505615234,523.666748046875 +InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,6.559241771698,0.595431268215179,33.4780349731445,182.902084350586,-16.2345237731934,18.1065578460693,0.240152508020401,72.5693588256836,20.5012626647949,-20.26340675354,15.3627576828003,0.35981348156929,-4.90575361251831,34.3410835266113,13.7227153778076,0.759847521781921,229.610961914062,57.8349075317383,35.0060043334961,5.47144556045532,0.0,0.36662968993187,0.633370339870453,1.0,-0.221911653876305,0.383363008499146,110.788276672363,191.392044067383,-0.0537246242165565,0.0599197149276733,80.6037673950195,-67.0573348999023,115.844749450684 +InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,21.8641395568848,0.492011576890945,15.005425453186,303.793579101562,-9.013108253479,13.0456514358521,0.109999425709248,41.9245223999023,9.80835151672363,-11.9604969024658,31.7378597259521,0.263627767562866,-3.43520212173462,22.0587596893311,5.79699420928955,0.890000581741333,339.20947265625,130.257690429688,103.825561523438,4.97214126586914,1.0,0.103298239409924,0.896701753139496,1.0,-0.0823367685079575,0.714741349220276,39.3704719543457,341.763519287109,-0.0236481372267008,0.0342285186052322,302.39306640625,-31.3813419342041,272.412231445312 +InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,29.3245544433594,0.264784634113312,186.384353637695,917.289428710938,-29.071891784668,14.2975988388062,0.0610439404845238,38.7882118225098,2.51861572265625,-269.065887451172,45.9534454345703,0.158021047711372,-18.4727058410645,43.3694915771484,0.0,0.938956081867218,596.62646484375,217.367431640625,313.793273925781,9.08490371704102,3.0,0.461631029844284,0.538368999958038,0.0,-0.666414082050323,0.777193546295166,293.327117919922,342.087524414062,-0.0457526296377182,0.0225012097507715,48.7604141235352,-423.449279785156,493.840179443359 +InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,10.1644487380981,0.288455873727798,106.232368469238,486.515625,-40.1343765258789,14.6578674316406,0.195270851254463,79.5109939575195,7.52484512329102,-126.929893493652,26.0575504302979,0.183672919869423,-16.342041015625,54.7922439575195,4.27857208251953,0.804729163646698,327.672119140625,59.5657234191895,71.1710662841797,5.9684362411499,2.0,0.640733361244202,0.359266638755798,2.0,-0.765569031238556,0.429263472557068,260.895812988281,146.287307739258,-0.0985659137368202,0.0359982177615166,-114.608497619629,-311.726806640625,174.788833618164 +InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,65.89990234375,0.0869698524475098,1077.41577148438,5414.49072265625,-87.9163436889648,48.7111930847168,0.116763606667519,183.846710205078,0.414958745241165,-3705.03735351562,111.224098205566,0.0857325345277786,-138.426086425781,136.627532958984,0.0517126470804214,0.883236408233643,1390.67395019531,1401.69934082031,4820.18994140625,76.69677734375,9.0,0.434596925973892,0.56540310382843,2.0,-1.49449992179871,1.94431865215302,684.281799316406,890.238830566406,-0.0558368973433971,0.0309371594339609,205.957015991211,-2353.12109375,3061.36987304688 +InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,27.8113460540771,0.242067709565163,128.229476928711,930.65673828125,-13.4637813568115,17.1032238006592,0.0231952294707298,15.7042655944824,0.613549411296844,-176.26188659668,46.626651763916,0.168674886226654,-9.11561584472656,30.5670051574707,0.0,0.976804792881012,661.342956542969,330.163452148438,453.836669921875,11.5796899795532,2.0,0.279737025499344,0.720263004302979,0.0,-0.384521394968033,0.990060329437256,189.395172119141,487.652038574219,-0.0198860298842192,0.0252614915370941,298.256896972656,-260.339141845703,670.317626953125 +InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,35.9321403503418,0.161730065941811,63.8688316345215,1123.046875,-12.0736885070801,24.0172481536865,0.0490030348300934,28.8371124267578,0.193447321653366,-121.887199401855,46.6918601989746,0.154849767684937,-7.10507678985596,36.0909385681152,0.238851577043533,0.950996935367584,559.638916015625,282.435211181641,538.9990234375,14.1335754394531,6.0,0.184429928660393,0.815570056438446,2.0,-0.351965844631195,1.55643284320831,108.532592773438,479.943450927734,-0.020516874268651,0.0408126190304756,371.410858154297,-207.123458862305,915.923461914062 +InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.22320699691772,0.36738058924675,68.2801284790039,98.6959228515625,-26.2065029144287,8.63898277282715,0.0757184252142906,22.0140552520752,24.3019962310791,-23.1790218353271,9.83679294586182,0.710292398929596,-7.61916828155518,34.8454856872559,15.6364164352417,0.924281597137451,268.721710205078,16.2471618652344,5.51541566848755,2.51166152954102,0.0,0.807787954807281,0.192212015390396,0.0,-0.274219363927841,0.0652501136064529,234.852874755859,55.8829116821289,-0.0901385545730591,0.0297142062336206,-178.969955444336,-79.7253799438477,18.9705429077148 +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,11.6196556091309,0.317501068115234,41.7576217651367,386.724456787109,-25.0293598175049,15.9492874145508,0.252175837755203,86.1106491088867,10.7691049575806,-47.2916030883789,21.8203449249268,0.260947048664093,-8.54679107666016,40.978645324707,2.00236940383911,0.747824192047119,255.360000610352,74.8445816040039,84.7634506225586,5.446213722229,2.0,0.3581203520298,0.641879618167877,1.0,-0.405580669641495,0.726945519447327,122.287590026855,219.183059692383,-0.0732987150549889,0.0467076376080513,96.8954696655273,-138.493896484375,248.230560302734 +InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,21.5501041412354,0.237805634737015,68.4511489868164,696.325012207031,-20.3087310791016,18.8913726806641,0.151352271437645,73.6267700195312,2.3094003200531,-97.98193359375,32.8678932189941,0.197957754135132,-9.8793773651123,39.2001037597656,0.560295403003693,0.848647713661194,412.832824707031,168.191787719727,240.752059936523,9.1898889541626,2.0,0.289259225130081,0.710740804672241,1.0,-0.414049655199051,1.01736426353455,140.712921142578,345.746673583984,-0.0417480319738388,0.0388344116508961,205.033752441406,-201.418441772461,494.906585693359 +InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,10.9320697784424,0.553626418113708,29.825647354126,223.454040527344,-12.5199127197266,15.3645610809326,0.157179027795792,54.0341567993164,14.899486541748,-19.38671875,21.5499305725098,0.335092812776566,-4.30402803421021,27.8844738006592,9.08826351165771,0.842821002006531,289.740447998047,88.3553314208984,57.4311103820801,5.28194570541382,0.0,0.252372652292252,0.747627317905426,1.0,-0.164042636752129,0.485958963632584,86.7593078613281,257.015289306641,-0.0364189594984055,0.0446937046945095,170.255981445312,-56.3936920166016,167.060363769531 +InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,10.9320697784424,0.565056145191193,45.2919006347656,240.459594726562,-18.3453960418701,13.5609102249146,0.113137297332287,40.7327041625977,15.3036422729492,-30.2499904632568,18.0299301147461,0.317084610462189,-6.60487365722656,31.9063053131104,4.32798433303833,0.886862695217133,319.296264648438,84.3289566040039,56.3224296569824,4.88232040405273,1.0,0.349418312311172,0.650581657886505,1.0,-0.23337285220623,0.434516727924347,125.800720214844,234.228240966797,-0.0509553328156471,0.0376661643385887,108.427528381348,-84.0209884643555,156.438613891602 +InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,27.7837600708008,0.259942978620529,47.7616233825684,770.098510742188,-18.6266784667969,21.3314018249512,0.134186923503876,71.1999893188477,7.56574392318726,-69.3195266723633,38.7982406616211,0.145979359745979,-9.88337326049805,39.958080291748,2.87736177444458,0.865813076496124,459.403076171875,233.77799987793,339.297088623047,11.3185081481934,4.0,0.169644415378571,0.830355584621429,3.0,-0.246215879917145,1.20514869689941,90.0138473510742,440.589233398438,-0.0351047329604626,0.0402021855115891,350.575378417969,-130.64289855957,639.45556640625 +InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,17.3814830780029,0.238341644406319,120.061622619629,810.266784667969,-36.6419219970703,24.128475189209,0.269421190023422,138.594009399414,2.7625937461853,-189.112213134766,43.660514831543,0.134508371353149,-18.8491134643555,60.7703971862793,3.2195999622345,0.730578780174255,375.819854736328,144.559997558594,227.700256347656,12.4120225906372,3.0,0.453710556030273,0.546289443969727,1.0,-0.71465140581131,0.86047488451004,233.395004272461,281.018859863281,-0.0712304338812828,0.0469047911465168,47.6238708496094,-367.626586914062,442.640197753906 +InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,31.2716903686523,0.192818626761436,55.7049942016602,796.859313964844,-28.2716083526611,20.3902912139893,0.236358627676964,115.028663635254,3.41006970405579,-91.2097320556641,29.4303092956543,0.279719978570938,-13.7589445114136,48.6618995666504,0.308186054229736,0.763641357421875,371.641387939453,181.142730712891,296.597839355469,9.92334461212158,6.0,0.235193282365799,0.764806747436523,0.0,-0.385098606348038,1.25227224826813,114.461524963379,372.208526611328,-0.0580919422209263,0.0418975688517094,257.747009277344,-187.415954589844,609.443359375 +InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,25.1937255859375,0.268659442663193,68.898811340332,572.502624511719,-22.9899005889893,17.7613620758057,0.17799012362957,84.4637298583984,8.37032127380371,-83.1217880249023,34.546272277832,0.251579195261002,-10.9096660614014,40.7512626647949,2.21531128883362,0.822009861469269,390.077941894531,156.290985107422,188.554565429688,8.42850685119629,2.0,0.305958837270737,0.694041132926941,1.0,-0.36911877989769,0.837313950061798,145.190231323242,329.351440429688,-0.0484465360641479,0.0374284572899342,184.161224365234,-175.162246704102,397.340362548828 +InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,8.11324214935303,0.266094893217087,78.4960021972656,471.269439697266,-36.2352714538574,23.584321975708,0.353387296199799,135.255874633789,7.20675468444824,-96.6521682739258,21.7287578582764,0.237287178635597,-13.8687314987183,59.8195953369141,3.43268656730652,0.646612703800201,247.485321044922,67.9948272705078,83.7220611572266,9.02669143676758,3.0,0.535842418670654,0.464157551527023,2.0,-0.659783065319061,0.571517467498779,205.088973999023,177.652221679688,-0.0946730375289917,0.0616195015609264,-27.4367561340332,-252.526153564453,218.743270874023 +InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,35.5477256774902,0.209964796900749,99.9912109375,963.021301269531,-34.5286827087402,24.2470283508301,0.214266940951347,124.32852935791,4.00630474090576,-165.95182800293,39.8202743530273,0.224417462944984,-20.0352916717529,58.7757110595703,0.840669095516205,0.785733044147491,455.922119140625,236.699615478516,392.841888427734,14.069354057312,5.0,0.296982288360596,0.703017711639404,1.0,-0.492890864610672,1.16677343845367,172.324157714844,407.926483154297,-0.059506494551897,0.0417871624231339,235.602340698242,-286.000244140625,677.02099609375 +InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,33.1095542907715,0.160077944397926,110.30345916748,1287.24645996094,-37.7910346984863,23.4557151794434,0.265628725290298,165.345108032227,3.52398204803467,-228.104858398438,54.372444152832,0.130930811166763,-23.5236721038818,61.2467498779297,0.440582901239395,0.734371244907379,457.121856689453,277.161682128906,573.16357421875,14.6004076004028,6.0,0.284679710865021,0.715320289134979,1.0,-0.58871066570282,1.47926485538483,177.203704833984,445.263275146484,-0.0607117116451263,0.0376818627119064,268.059539794922,-366.452941894531,920.793518066406 +InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,27.0801391601562,0.245303764939308,41.1663360595703,585.703186035156,-21.7892780303955,23.4910526275635,0.280607163906097,123.782417297363,9.39613342285156,-54.6587409973145,32.9798583984375,0.20958337187767,-9.61176204681396,45.280330657959,3.40101504325867,0.719392836093903,317.341064453125,153.423599243164,203.708694458008,10.3624544143677,4.0,0.211554288864136,0.788445711135864,1.0,-0.280891925096512,1.04686141014099,93.3215637207031,347.801940917969,-0.0493949614465237,0.0532527789473534,254.480361938477,-123.908020019531,461.795166015625 +InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,27.170726776123,0.149161353707314,452.805541992188,1761.01599121094,-63.4137725830078,18.3881072998047,0.178678080439568,152.927505493164,1.97954297065735,-931.6669921875,59.1452751159668,0.129923895001411,-54.2747650146484,81.8018798828125,0.539342939853668,0.821321904659271,702.955383300781,279.729949951172,575.556457519531,15.7380666732788,3.0,0.618134617805481,0.381865382194519,0.0,-1.27183866500854,0.785704553127289,529.050842285156,326.832061767578,-0.0740916505455971,0.021484375,-202.218765258789,-1088.544921875,672.471069335938 +InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,27.094898223877,0.18721716105938,78.5704040527344,987.029541015625,-20.5627517700195,27.6056613922119,0.111309722065926,63.3549346923828,1.08234167098999,-136.251647949219,42.071102142334,0.144377589225769,-11.7038459777832,48.1684150695801,0.599343419075012,0.888690292835236,505.822113037109,245.392105102539,425.542907714844,15.7125091552734,6.0,0.242529317736626,0.757470667362213,2.0,-0.420578449964523,1.31355595588684,138.042114257812,431.134918212891,-0.0361271612346172,0.0485010109841824,293.092803955078,-239.383590698242,747.645935058594 +InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,6.17082786560059,0.381202846765518,51.9694366455078,241.093246459961,-33.7755355834961,8.04091835021973,0.327577501535416,91.6799240112305,9.47748374938965,-44.7685394287109,13.911171913147,0.356867551803589,-9.45284175872803,41.8164520263672,0.942732274532318,0.672422468662262,188.192520141602,26.3591480255127,22.7068195343018,2.25043129920959,2.0,0.663479804992676,0.336520165205002,1.0,-0.57154792547226,0.289891839027405,185.689727783203,94.1827239990234,-0.120681881904602,0.0287306532263756,-91.5070037841797,-159.960510253906,81.1327438354492 +InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,12.3072423934937,0.112718388438225,118.194175720215,456.493347167969,-30.1002769470215,14.8365535736084,0.0,0.0,0.63740748167038,-121.272384643555,20.6927585601807,0.106836728751659,-13.3918046951294,44.9368286132812,2.44490933418274,1.0,444.906372070312,79.7474899291992,81.8244094848633,6.6008768081665,3.0,0.597116231918335,0.402883797883987,0.0,-0.612667262554169,0.413376361131668,265.660797119141,179.245559692383,-0.0676553100347519,0.0333475880324841,-86.4152297973633,-272.579559326172,183.913772583008 +InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,22.6784496307373,0.227560520172119,206.38134765625,921.126342773438,-47.0248947143555,39.7860679626465,0.164134442806244,120.096992492676,9.79876518249512,-259.810821533203,22.9055519104004,0.363705605268478,-34.4080657958984,86.8109664916992,4.15411615371704,0.835865557193756,611.601928710938,329.001953125,414.176330566406,29.1114234924316,4.0,0.385483354330063,0.614516615867615,0.0,-0.48528003692627,0.773607075214386,282.057739257812,449.641174316406,-0.064268097281456,0.0543749183416367,167.583404541016,-355.078887939453,566.047485351562 +InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,21.522518157959,0.231572359800339,109.07642364502,657.622192382812,-16.7224960327148,19.0578136444092,0.0543005056679249,29.6100425720215,5.01873254776001,-131.544357299805,41.3974800109863,0.17748561501503,-9.11876964569092,35.7803077697754,0.535841584205627,0.945699512958527,515.689514160156,188.275192260742,227.056747436523,10.3922176361084,2.0,0.366826415061951,0.633173584938049,0.0,-0.442386567592621,0.763596832752228,200.030288696289,345.269287109375,-0.030666621401906,0.034949254244566,145.238998413086,-241.233200073242,416.389007568359 +InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,29.9153461456299,0.198829129338264,164.991424560547,1052.17785644531,-38.6880760192871,16.6382255554199,0.15732504427433,98.1648101806641,6.84021282196045,-278.222686767578,52.8066520690918,0.159634932875633,-24.1398811340332,55.326301574707,0.808268845081329,0.842674970626831,525.796997070312,224.336898803711,378.296081542969,10.3816165924072,4.0,0.423784792423248,0.576215207576752,1.0,-0.714622259140015,0.971663475036621,264.425537109375,359.536254882812,-0.062003917992115,0.0266654565930367,95.1107406616211,-445.89697265625,606.280883789062 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,9.0712423324585,0.194819450378418,95.4696578979492,256.888061523438,-24.5234394073486,7.54116201400757,0.0,0.0,8.69408702850342,-62.0950927734375,21.7287578582764,0.202244848012924,-9.68575286865234,32.0646018981934,0.680555105209351,1.0,394.958984375,60.5229415893555,39.3651542663574,2.97844982147217,0.0,0.612014055252075,0.387985974550247,0.0,-0.398064374923706,0.252352684736252,241.720443725586,153.238540649414,-0.0620911046862602,0.019093532115221,-88.4818954467773,-157.219100952148,99.6689605712891 +InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,33.1565551757812,0.162616550922394,174.283981323242,1621.35876464844,-29.4033241271973,29.4618816375732,0.0824018269777298,60.9171180725098,0.801186323165894,-382.238189697266,56.7974472045898,0.167861729860306,-21.736967086792,58.8652076721191,0.538460552692413,0.917598187923431,678.351928710938,372.234741210938,816.382202148438,21.7802562713623,5.0,0.318898439407349,0.681101560592651,1.0,-0.699405491352081,1.49378633499146,235.751754760742,503.517303466797,-0.0397735089063644,0.0398527197539806,267.765533447266,-517.048828125,1104.30993652344 +InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,22.7326908111572,0.169446989893913,208.730239868164,931.620300292969,-49.103588104248,10.4127864837646,0.0,0.0,0.0,-331.47314453125,40.1473083496094,0.262456744909286,-28.8064117431641,59.5163726806641,0.0,1.0,586.645812988281,135.423049926758,215.057983398438,6.10861778259277,1.0,0.606503665447235,0.393496304750443,0.0,-0.963155567646027,0.624890089035034,355.802825927734,230.842956542969,-0.0837022736668587,0.0177497006952763,-124.959884643555,-565.031127929688,366.589141845703 +InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,7.42565584182739,0.339764535427094,36.2919540405273,353.015106201172,-24.1403923034668,23.9942665100098,0.272916167974472,91.2339935302734,10.4308443069458,-38.3244781494141,18.8963432312012,0.206305131316185,-8.06996631622314,48.1346588134766,4.34026145935059,0.727083802223206,243.059097290039,75.4599151611328,79.68603515625,8.02111721038818,2.0,0.324754774570465,0.675245225429535,3.0,-0.342942595481873,0.713062167167664,108.563278198242,225.72981262207,-0.0722132548689842,0.0717761367559433,117.166534423828,-114.643341064453,238.37174987793 +InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,8.58403491973877,0.270457625389099,116.878768920898,554.19921875,-42.1508560180664,22.7341766357422,0.29206794500351,133.63981628418,7.04762840270996,-141.562957763672,27.9979648590088,0.243359208106995,-19.2867183685303,64.8850326538086,5.40324306488037,0.70793205499649,323.924285888672,92.4861297607422,112.018714904785,10.4023427963257,3.0,0.558253884315491,0.441746115684509,1.0,-0.67615419626236,0.535040557384491,255.436935424805,202.127151489258,-0.0921201109886169,0.0496852286159992,-53.3097763061523,-309.383880615234,244.815353393555 +InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,41.9590377807617,0.238029047846794,55.2741394042969,1018.40106201172,-15.4856576919556,19.2869281768799,0.0786335840821266,50.4299087524414,2.14887881278992,-87.7729568481445,58.516960144043,0.180373340845108,-9.93138313293457,34.7725868225098,0.640992283821106,0.921366393566132,590.89794921875,356.027282714844,565.356018066406,12.3692436218262,3.0,0.134388402104378,0.865611612796783,0.0,-0.21340300142765,1.37455403804779,86.1870269775391,555.140808105469,-0.0241462420672178,0.0300734285265207,468.953796386719,-136.861282348633,881.539733886719 +InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,18.4716911315918,0.253031075000763,55.7182312011719,507.535919189453,-17.381103515625,18.3326721191406,0.0640396475791931,27.3024044036865,2.89897584915161,-66.3303298950195,32.4683074951172,0.108870349824429,-7.41018915176392,35.7137756347656,0.505771338939667,0.935960352420807,399.033538818359,126.04411315918,150.050476074219,7.81587696075439,3.0,0.306544423103333,0.693455576896667,3.0,-0.364928871393204,0.825531125068665,130.690902709961,295.645050048828,-0.0407685600221157,0.0430005304515362,164.954132080078,-155.582305908203,351.95361328125 +InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,19.1368980407715,0.227257460355759,79.9253234863281,802.459838867188,-34.5983200073242,21.1652641296387,0.177752241492271,82.1891479492188,4.29743099212646,-138.710189819336,33.1451034545898,0.12090639770031,-15.9975833892822,55.7635841369629,0.36375880241394,0.822247743606567,380.191192626953,133.870254516602,232.331481933594,9.78640270233154,3.0,0.373839944601059,0.626160085201263,3.0,-0.648798227310181,1.08669912815094,172.856231689453,289.524108886719,-0.0748265385627747,0.0457745790481567,116.667869567871,-299.991546630859,502.468322753906 +InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,31.3023128509521,0.133343547582626,211.300094604492,1394.57397460938,-49.9127655029297,14.0778226852417,0.184787631034851,122.257957458496,2.75316786766052,-445.386474609375,48.3576889038086,0.205865442752838,-33.02294921875,63.9905891418457,0.0,0.815212368965149,539.355346679688,226.432052612305,477.282196044922,9.31407451629639,3.0,0.482715517282486,0.517284452915192,0.0,-1.01748633384705,1.09035217761993,319.371002197266,342.242279052734,-0.0754409953951836,0.0212780237197876,22.8712844848633,-673.182495117188,721.391479492188 +InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,9.60003471374512,0.252183794975281,128.620269775391,559.302368164062,-53.0747299194336,14.6050586700439,0.311931908130646,132.086318969727,3.22467660903931,-169.886169433594,26.3599643707275,0.216135889291763,-22.4742813110352,67.6797866821289,3.05193471908569,0.688068091869354,291.359680175781,50.6862411499023,66.9481658935547,6.18445348739624,2.0,0.717320680618286,0.282679319381714,1.0,-0.947462320327759,0.373372763395309,303.74658203125,119.699424743652,-0.125340014696121,0.0344909615814686,-184.047149658203,-401.199127197266,158.103210449219 +InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,24.7177257537842,0.174198925495148,89.9682998657227,811.382080078125,-19.4971809387207,19.334005355835,0.0669718831777573,36.4915618896484,1.20055615901947,-133.972290039062,35.522274017334,0.117292188107967,-10.6236009597778,38.831184387207,1.45334029197693,0.933028101921082,508.387268066406,206.924652099609,308.132629394531,10.5346908569336,5.0,0.303032785654068,0.696967244148254,3.0,-0.451247781515121,1.0378577709198,165.116149902344,379.7626953125,-0.0357825979590416,0.0354831293225288,214.646530151367,-245.875381469727,565.506713867188 +InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,24.6541042327881,0.420945674180984,89.3479995727539,401.917083740234,-11.0270843505859,13.0522661209106,0.0168287996202707,8.34430694580078,3.51250004768372,-72.4242706298828,37.8338966369629,0.125902980566025,-5.467613697052,24.0793495178223,0.110972538590431,0.983171224594116,487.490661621094,156.504302978516,126.86026763916,6.4717698097229,1.0,0.363421440124512,0.636578559875488,0.0,-0.294584482908249,0.51600193977356,180.197052001953,315.637908935547,-0.0222394242882729,0.0263238102197647,135.440856933594,-146.065277099609,255.851806640625 +InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,6.9924488067627,0.446386635303497,39.3267822265625,256.938903808594,-26.6546630859375,18.9303646087646,0.296322911977768,94.3027038574219,22.5902633666992,-31.7511463165283,17.1295509338379,0.269748449325562,-8.4826602935791,45.5850257873535,5.93158388137817,0.70367705821991,223.940322875977,61.9518356323242,50.0178680419922,6.02445650100708,1.0,0.388302892446518,0.61169707775116,2.0,-0.313502937555313,0.493864059448242,123.574684143066,194.668334960938,-0.083755686879158,0.059483990073204,71.0936431884766,-99.7701263427734,157.168792724609 +InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,29.0601406097412,0.151823908090591,93.4481658935547,1258.78186035156,-32.6580047607422,27.9425220489502,0.237075746059418,135.063354492188,3.51955103874207,-206.476608276367,44.7818603515625,0.127113193273544,-18.6054439544678,60.6005249023438,0.431734144687653,0.762924253940582,434.642120361328,231.116165161133,510.658325195312,15.9190082550049,7.0,0.287918776273727,0.712081253528595,3.0,-0.63616544008255,1.5733654499054,164.028900146484,405.676574707031,-0.0573243647813797,0.0490473136305809,241.647674560547,-362.426940917969,896.354919433594 +InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,25.602897644043,0.190818324685097,402.861389160156,1474.44921875,-61.8827743530273,20.077615737915,0.19685722887516,154.369155883789,2.89104175567627,-757.488952636719,66.9191055297852,0.126416519284248,-48.5264930725098,81.9603881835938,0.0715613216161728,0.803142786026001,629.798889160156,212.058181762695,398.72705078125,15.7442255020142,3.0,0.655144870281219,0.344855159521103,2.0,-1.23185050487518,0.648421466350555,513.74365234375,270.424407958984,-0.0789151936769485,0.0256037153303623,-243.319259643555,-965.977783203125,508.471405029297 +InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,27.1606903076172,0.123779602348804,307.097290039062,1883.65734863281,-63.4176788330078,19.8620662689209,0.119749844074249,88.8935089111328,1.28666245937347,-779.2607421875,50.9133071899414,0.164221227169037,-47.0766372680664,83.2797470092773,0.0,0.880250155925751,653.433227539062,243.951675415039,619.028503417969,14.7441415786743,4.0,0.557295799255371,0.442704170942307,0.0,-1.41414070129395,1.12336385250092,413.695587158203,328.631134033203,-0.0854309573769569,0.0267565008252859,-85.0644302368164,-1049.75439453125,833.903015136719 +InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,6.27962112426758,0.294045507907867,109.694396972656,288.641998291016,-30.0695629119873,5.63967370986938,0.0226041525602341,8.42339515686035,2.47686171531677,-84.9659729003906,22.3803787231445,0.399980425834656,-11.2053661346436,35.7092361450195,0.0,0.977395832538605,364.224731445312,29.1722297668457,22.5959281921387,2.10161375999451,1.0,0.789926290512085,0.210073724389076,0.0,-0.611853063106537,0.162716761231422,294.364562988281,78.283576965332,-0.0806915685534477,0.0151340449228883,-216.080963134766,-228.005889892578,60.636100769043 +InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,30.6853466033936,0.209462150931358,103.139228820801,1096.28601074219,-26.0333633422852,22.6712551116943,0.123399987816811,75.6126937866211,3.99074840545654,-184.530502319336,44.7106513977051,0.156036093831062,-15.9518060684204,48.7046203613281,1.08447456359863,0.876600027084351,537.132019042969,272.316864013672,487.213012695312,13.8916921615601,5.0,0.274703830480576,0.725296199321747,0.0,-0.491483569145203,1.29765629768372,168.323318481445,444.421417236328,-0.0424864739179611,0.0369995124638081,276.098083496094,-301.153961181641,795.132080078125 +InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,26.6932773590088,0.203916251659393,194.566162109375,967.6494140625,-31.5512161254883,17.2490215301514,0.0432672575116158,27.6816120147705,0.975626945495605,-294.274993896484,39.7507247924805,0.197927236557007,-20.1858997344971,48.8002395629883,1.04673397541046,0.956732749938965,612.100402832031,214.754837036133,324.809692382812,11.0356130599976,3.0,0.475338846445084,0.524661183357239,0.0,-0.71893447637558,0.793532907962799,304.113220214844,335.668762207031,-0.0493155755102634,0.0269607789814472,31.5555400848389,-459.961334228516,507.688049316406 +InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,10.9320697784424,0.555112063884735,29.8332195281982,210.350677490234,-14.7087497711182,13.1586637496948,0.173997208476067,56.3760185241699,19.1130332946777,-19.3683185577393,21.5499305725098,0.335458278656006,-4.76571321487427,27.8674144744873,7.36165571212769,0.826002776622772,267.629302978516,75.1462249755859,48.7864227294922,4.26347732543945,0.0,0.284181535243988,0.715818464756012,1.0,-0.184496283531189,0.46472355723381,92.0763244628906,231.929000854492,-0.0453966297209263,0.0406124927103519,139.852661132812,-59.7777786254883,150.572906494141 +InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,15.9924840927124,0.304835230112076,58.938289642334,487.007598876953,-30.8438720703125,15.6495666503906,0.286261171102524,117.917961120605,10.6433486938477,-69.6812210083008,28.0075168609619,0.248006895184517,-12.7053442001343,46.4934387207031,0.327578246593475,0.713738799095154,294.006439208984,110.743423461914,130.929092407227,6.44643831253052,2.0,0.347346156835556,0.652653872966766,1.0,-0.41065838932991,0.771615862846375,143.080352783203,268.844055175781,-0.0748775079846382,0.0379913561046124,125.763694763184,-169.160217285156,317.847381591797 +InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,24.4208984375,0.196721315383911,100.029243469238,798.668090820312,-29.9404888153076,21.2641906738281,0.248964637517929,129.334045410156,4.16003513336182,-153.786468505859,39.3591003417969,0.160878926515579,-15.5537137985229,51.2046813964844,0.226426407694817,0.751035332679749,390.153564453125,169.838150024414,261.111724853516,11.0464839935303,6.0,0.370660722255707,0.629339277744293,2.0,-0.569859385490417,0.967555642127991,192.553665161133,326.933959960938,-0.0576346553862095,0.040933009237051,134.380294799805,-296.034912109375,502.633209228516 +InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,21.490104675293,0.238722547888756,159.273956298828,893.738159179688,-33.6322784423828,20.0837078094482,0.063432477414608,38.8166923522949,4.71139335632324,-232.620635986328,46.3058967590332,0.190260201692581,-20.5808410644531,53.7159881591797,0.0,0.936567544937134,573.120483398438,215.193145751953,314.290954589844,12.2899675369263,0.0,0.425334990024567,0.574665009975433,0.0,-0.621204435825348,0.839301884174347,260.278289794922,351.658874511719,-0.0549603477120399,0.0328198857605457,91.3805923461914,-380.138092041016,513.600036621094 +InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,8.40603542327881,0.143333062529564,179.698013305664,547.668090820312,-53.3482933044434,6.01202249526978,0.0,0.0,9.07792949676514,-206.69709777832,36.1939659118652,0.199757322669029,-25.4007682800293,59.3603172302246,0.0,1.0,476.130859375,47.0025787353516,54.0645790100098,2.86250948905945,0.0,0.792666733264923,0.207333296537399,0.0,-0.911762535572052,0.238484501838684,377.4130859375,98.7177734375,-0.11204544454813,0.0126268286257982,-278.6953125,-434.118286132812,113.549827575684 +InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,39.9718322753906,0.273504912853241,65.7280197143555,879.167724609375,-9.42186069488525,17.6552829742432,0.0211088359355927,13.6389303207397,2.33673286437988,-89.4347457885742,59.1061706542969,0.0502289459109306,-6.08769226074219,27.0771427154541,0.0,0.97889119386673,632.485290527344,351.748504638672,478.616821289062,11.4075059890747,2.0,0.15744124352932,0.842558741569519,0.0,-0.214227005839348,1.14645206928253,101.726600646973,544.397644042969,-0.0145821189507842,0.0273249056190252,442.671020507812,-138.417251586914,740.750427246094 +InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,24.893726348877,0.24507962167263,45.9657821655273,636.449768066406,-15.8945579528809,20.9110145568848,0.167537078261375,80.3045654296875,5.50689601898193,-61.0336685180664,36.9262733459473,0.213337615132332,-7.61864519119263,36.8055725097656,0.925866842269897,0.832462906837463,399.019561767578,183.785842895508,244.03205871582,10.023154258728,3.0,0.200067281723022,0.799932718276978,1.0,-0.265650659799576,1.06215596199036,95.8970718383789,383.427062988281,-0.0331603549420834,0.0436260402202606,287.529998779297,-127.33277130127,509.117004394531 +InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,8.90844917297363,0.197343394160271,85.9835205078125,261.812133789062,-18.0559101104736,12.3206615447998,0.0,0.0,9.40807342529297,-55.2013702392578,24.9715518951416,0.208939373493195,-7.36333465576172,30.3765716552734,1.14332985877991,1.0,407.807434082031,80.323371887207,51.5675621032715,5.02445697784424,0.0,0.517017185688019,0.482982814311981,0.0,-0.331924736499786,0.310074687004089,210.843444824219,196.963989257812,-0.0442755818367004,0.0302119590342045,-13.8794584274292,-135.361373901367,126.450759887695 +InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,18.4900703430176,0.205211356282234,142.534652709961,874.132568359375,-45.1554718017578,30.9078922271729,0.228173464536667,130.115341186523,3.25770163536072,-218.491439819336,32.7059288024902,0.323438435792923,-25.7497901916504,76.063362121582,6.58109140396118,0.771826505661011,440.132080078125,182.647476196289,279.980407714844,17.6251449584961,2.0,0.4383225440979,0.5616774559021,1.0,-0.671904861927032,0.860995650291443,249.952301025391,320.295135498047,-0.0791857540607452,0.0542008429765701,70.3428192138672,-383.152008056641,490.980560302734 +InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,26.4624843597412,0.242256984114647,77.9086532592773,627.884643554688,-21.8175430297852,15.1131029129028,0.0710205659270287,34.6783485412598,4.08432865142822,-100.18236541748,35.481517791748,0.23130239546299,-10.6532011032104,36.9306488037109,0.254841208457947,0.928979456424713,453.607666015625,160.514572143555,206.404922485352,7.3795166015625,2.0,0.326766192913055,0.673233807086945,0.0,-0.42018711566925,0.86570817232132,159.555358886719,328.730651855469,-0.0446818955242634,0.0309513341635466,169.175277709961,-205.171493530273,422.713165283203 +InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,14.7152423858643,0.19281043112278,330.373779296875,768.480529785156,-68.8037872314453,16.090087890625,0.232645824551582,158.334686279297,21.0855236053467,-373.041931152344,38.3447570800781,0.184768676757812,-46.8266563415527,84.8938751220703,2.40855479240417,0.767354190349579,522.247802734375,132.818771362305,149.972473144531,10.9506320953369,2.0,0.713253617286682,0.286746352910995,0.0,-0.805371165275574,0.323780000209808,485.427947998047,195.154556274414,-0.101095445454121,0.0236416421830654,-290.273406982422,-548.121520996094,220.358993530273 +InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,27.8389339447021,0.178386002779007,181.493911743164,1423.24523925781,-29.7596664428711,31.909646987915,0.139389768242836,102.911041259766,0.421659141778946,-349.873260498047,46.8970680236816,0.144389986991882,-21.9714698791504,61.6693153381348,1.16700375080109,0.860610246658325,635.385864257812,363.588409423828,700.904296875,23.5587940216064,3.0,0.332966059446335,0.667033910751343,1.0,-0.641872346401215,1.28586864471436,245.827819824219,492.469085693359,-0.0403085350990295,0.043220616877079,246.64128112793,-473.892364501953,949.352844238281 +InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,12.8724489212036,0.370110929012299,65.9136047363281,279.988220214844,-17.6567611694336,17.3299903869629,0.0194722004234791,7.56927490234375,2.80147123336792,-47.4761581420898,23.8875503540039,0.180335879325867,-6.86357402801514,34.9867515563965,3.86572766304016,0.980527818202972,381.15283203125,85.191276550293,61.3614540100098,6.73655033111572,1.0,0.436210960149765,0.563789069652557,1.0,-0.314193397760391,0.406085163354874,169.564849853516,219.157272338867,-0.0454225800931454,0.0445819497108459,49.5924301147461,-122.133926391602,157.854293823242 +InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,33.1565551757812,0.186276659369469,147.968276977539,1413.07446289062,-38.9724388122559,27.8276329040527,0.124337665736675,86.5830612182617,4.41371631622314,-300.264129638672,58.1174468994141,0.111945398151875,-27.1386241912842,66.8000717163086,0.211231902241707,0.875662326812744,609.771179199219,336.940979003906,683.736267089844,19.3778896331787,3.0,0.305146336555481,0.694853663444519,0.0,-0.619217157363892,1.41002941131592,212.489944458008,483.864318847656,-0.0559663996100426,0.0399618931114674,271.374359130859,-431.194488525391,981.879943847656 +InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,16.5680694580078,0.205817252397537,129.039001464844,663.307861328125,-31.3185882568359,22.049919128418,0.0901107117533684,47.3889617919922,4.86157846450806,-162.755386352539,31.7919292449951,0.138632729649544,-16.4703540802002,53.3685073852539,0.549336314201355,0.909889280796051,478.508148193359,147.528762817383,186.076293945312,11.5959882736206,4.0,0.466572850942612,0.533427178859711,1.0,-0.588482856750488,0.672805428504944,245.36930847168,280.527801513672,-0.0595526918768883,0.0419281981885433,35.1584892272949,-309.481414794922,353.826416015625 +InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,37.8150024414062,0.198898956179619,180.141220092773,1115.669921875,-30.1571578979492,17.0999565124512,0.0928389355540276,69.1466827392578,4.37292957305908,-269.8408203125,55.6629981994629,0.0994701981544495,-22.4611301422119,47.2571144104004,0.0375384427607059,0.907161056995392,675.655944824219,374.589691162109,561.113037109375,12.7360916137695,2.0,0.324736207723618,0.67526376247406,0.0,-0.486435502767563,1.01150488853455,241.864379882812,502.938232421875,-0.040490135550499,0.0229590442031622,261.073852539062,-362.298431396484,753.371459960938 +InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,15.0720701217651,0.294774770736694,115.136528015137,540.344604492188,-34.0729293823242,16.9758396148682,0.163244336843491,77.5330047607422,10.342456817627,-130.989196777344,29.869930267334,0.19381158053875,-16.1829605102539,51.048770904541,4.28322172164917,0.836755633354187,397.417633056641,110.441566467285,125.647811889648,8.06268501281738,3.0,0.510406494140625,0.489593505859375,1.0,-0.580682277679443,0.557003617286682,242.417892456055,232.532730102539,-0.0717399418354034,0.0357423238456249,-9.88515186309814,-275.79541015625,264.549224853516 +InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,21.6141052246094,0.179108411073685,96.2297439575195,923.907836914062,-38.4441833496094,18.6353588104248,0.281653165817261,142.2587890625,5.24872779846191,-176.024658203125,38.5878944396973,0.160100445151329,-19.4175815582275,57.0795402526855,0.755241453647614,0.718346834182739,362.826232910156,158.881134033203,290.627380371094,9.41244029998779,6.0,0.377207517623901,0.622792482376099,2.0,-0.689992725849152,1.13921976089478,190.521865844727,314.563171386719,-0.0761142820119858,0.0368954874575138,124.041282653809,-348.504974365234,575.40283203125 +InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,33.2229347229004,0.313799649477005,67.326904296875,540.12353515625,-13.7203035354614,11.7442026138306,0.0295435115695,15.5690298080444,1.76052153110504,-69.0052871704102,40.6830673217773,0.213161021471024,-7.23041439056396,25.464506149292,0.234853640198708,0.970456480979919,511.417419433594,210.387802124023,215.632507324219,6.18903589248657,2.0,0.242431908845901,0.757568061351776,0.0,-0.248475432395935,0.7764533162117,127.758331298828,399.228118896484,-0.0260354019701481,0.0222855880856514,271.469787597656,-130.94319152832,409.180358886719 +InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,30.6097965240479,0.243584915995598,203.928771972656,1078.39050292969,-27.2502307891846,22.6395473480225,0.128385633230209,93.6503448486328,6.18088674545288,-301.482147216797,57.234203338623,0.147323623299599,-19.8775634765625,49.889778137207,3.17436385154724,0.871614396572113,635.795349121094,328.162261962891,485.145202636719,16.5143203735352,0.0,0.383259177207947,0.616740822792053,2.0,-0.566598773002625,0.911771059036255,279.566741943359,449.878936767578,-0.0373574495315552,0.0310366451740265,170.312194824219,-413.303039550781,665.087463378906 +InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,7.21924209594727,0.288775503635406,32.6020278930664,306.466583251953,-26.1098384857178,28.8697776794434,0.269797414541245,85.9421920776367,16.4829616546631,-31.3659954071045,11.9207582473755,0.196890890598297,-8.31711673736572,54.9796142578125,8.46734428405762,0.730202555656433,232.601226806641,68.8678894042969,66.2569198608398,9.1962776184082,4.0,0.321297466754913,0.678702533245087,4.0,-0.309116214513779,0.652971088886261,102.347198486328,216.196228027344,-0.0819663405418396,0.0906305909156799,113.849029541016,-98.4669418334961,207.999649047852 +InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,29.0723114013672,0.133786827325821,292.638336181641,1761.93151855469,-62.0334320068359,20.4724369049072,0.16676889359951,124.983322143555,1.68787288665771,-687.99169921875,48.8056869506836,0.128960177302361,-46.4903526306152,82.5058670043945,0.121668711304665,0.833231091499329,624.456970214844,269.022399902344,632.470703125,15.3428688049316,6.0,0.521023273468018,0.47897669672966,1.0,-1.22492396831512,1.12607252597809,390.475860595703,358.964416503906,-0.0827730149030685,0.0273169688880444,-31.511417388916,-918.00732421875,843.924133300781 +InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,15.8114490509033,0.168365985155106,302.698669433594,1316.87451171875,-66.9550857543945,28.0915412902832,0.224422037601471,151.874984741211,5.4997181892395,-589.025573730469,38.2685508728027,0.214147239923477,-45.3110694885254,95.0466232299805,0.0,0.775577962398529,524.863342285156,155.276062011719,302.153869628906,19.0106220245361,2.0,0.660950601100922,0.339049398899078,1.0,-1.28615295886993,0.659761011600494,447.290588378906,229.447723388672,-0.0989379212260246,0.0415101982653141,-217.842864990234,-870.388977050781,446.485534667969 +InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,23.8005199432373,0.165490463376045,127.7568359375,1187.64868164062,-39.3975486755371,27.9681396484375,0.290930837392807,174.530319213867,4.00603342056274,-252.924560546875,46.9614791870117,0.147938370704651,-23.6347141265869,67.3656921386719,0.279147744178772,0.709069192409515,425.372833251953,232.126953125,459.549621582031,16.7781753540039,6.0,0.354994714260101,0.645005285739899,2.0,-0.702795088291168,1.27693891525269,212.962432861328,386.940704345703,-0.0656731873750687,0.0466210916638374,173.978271484375,-421.609008789062,766.039672851562 +InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,3.0,0.25131094455719,166.381958007812,473.712158203125,-59.6728782653809,14.9279670715332,0.238039314746857,110.652786254883,13.900426864624,-169.553634643555,25.0,0.15365169942379,-27.7389888763428,74.6008453369141,7.10807609558105,0.761960685253143,354.198089599609,49.7043724060059,50.6518669128418,6.9392786026001,2.0,0.769979119300842,0.230020895600319,0.0,-0.784656941890717,0.234405711293221,357.925445556641,106.925415039062,-0.128369942307472,0.0321134552359581,-251.000030517578,-364.748443603516,108.96369934082 +InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,11.6196556091309,0.191934525966644,62.9997100830078,750.131469726562,-57.1300849914551,29.8712635040283,0.755041122436523,276.626251220703,5.09438419342041,-128.989151000977,20.7063446044922,0.155998602509499,-20.93088722229,87.001350402832,1.3442291021347,0.244958862662315,89.7461700439453,71.2290420532227,145.838348388672,10.9440078735352,6.0,0.46934586763382,0.53065413236618,4.0,-0.960965156555176,1.08649110794067,171.955383300781,194.417037963867,-0.155934453010559,0.0815325155854225,22.4616508483887,-352.071136474609,398.060363769531 +InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,25.5923118591309,0.175284057855606,308.852111816406,1160.84594726562,-42.7578201293945,16.1737327575684,0.0189785398542881,14.2776880264282,0.0,-476.573669433594,43.4876861572266,0.270110368728638,-32.1670074462891,58.9315528869629,3.8565514087677,0.981021463871002,738.029296875,257.113708496094,396.738830566406,12.1676120758057,1.0,0.545708060264587,0.454291939735413,0.0,-0.842053830623627,0.700994372367859,410.539978027344,341.766998291016,-0.0568356029689312,0.0214988477528095,-68.7729949951172,-633.482971191406,527.362915039062 +InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,37.4453468322754,0.166080102324486,131.28889465332,1287.51110839844,-21.4739189147949,23.6953773498535,0.0706540048122406,48.9491882324219,1.60812270641327,-243.989028930664,44.2586517333984,0.159015119075775,-14.8771591186523,45.1692962646484,0.840948104858398,0.929345965385437,643.852111816406,348.684722900391,648.000305175781,16.416187286377,6.0,0.273533552885056,0.726466417312622,2.0,-0.508338391780853,1.3500748872757,189.504409790039,503.296875,-0.0309957843273878,0.0342022702097893,313.79248046875,-352.177490234375,935.333618164062 +InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,13.5516910552979,0.58500200510025,15.477915763855,184.580123901367,-4.85940027236938,12.8874158859253,0.0272436700761318,8.98299121856689,5.25506830215454,-8.66447067260742,20.3283081054688,0.211803749203682,-1.60227870941162,17.7468166351318,5.46333122253418,0.972756326198578,320.744659423828,93.2424087524414,52.1967010498047,4.2493371963501,1.0,0.142364501953125,0.857635498046875,1.0,-0.079695038497448,0.48010066151619,46.9415130615234,282.7861328125,-0.0147376181557775,0.0390850305557251,235.844635009766,-26.2776584625244,158.302474975586 +InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,33.4991416931152,0.145881503820419,492.961059570312,2313.83837890625,-52.0772399902344,34.2989082336426,0.0973498001694679,98.908088684082,1.017862200737,-1122.66174316406,52.7548599243164,0.183580607175827,-52.9108428955078,86.3761520385742,3.06565546989441,0.90265017747879,917.098937988281,539.309265136719,1228.21435546875,34.8479347229004,3.0,0.477550357580185,0.522449672222137,0.0,-1.08756566047668,1.18981862068176,485.194519042969,530.8125,-0.0512567721307278,0.0337585359811783,45.6180038452148,-1104.97436523438,1208.86401367188 +InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,8.74565601348877,0.334810435771942,33.0284729003906,384.338836669922,-39.4959678649902,28.0086727142334,0.595755875110626,195.067825317383,15.5134792327881,-38.7690811157227,13.0203437805176,0.179192587733269,-12.9321298599243,67.504638671875,4.28916358947754,0.404244095087051,132.361282348633,74.1813430786133,87.0746459960938,9.17085456848145,3.0,0.308073222637177,0.691926777362823,3.0,-0.361618757247925,0.812189042568207,100.872138977051,226.55696105957,-0.120624482631683,0.0855411812663078,125.684829711914,-118.404502868652,265.934326171875 +InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,16.7612762451172,0.244082674384117,141.139175415039,588.433166503906,-39.724967956543,9.5114574432373,0.140367612242699,72.3009872436523,8.56387519836426,-161.238006591797,37.2787246704102,0.193198636174202,-20.4616603851318,49.2364234924316,0.145820081233978,0.85963237285614,442.782135009766,124.171432495117,141.853973388672,4.89919137954712,3.0,0.531977117061615,0.468022853136063,0.0,-0.607733011245728,0.534671306610107,274.012451171875,241.070663452148,-0.0771234109997749,0.0184658691287041,-32.9417762756348,-313.032989501953,275.400177001953 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,29.3471050262451,0.122467845678329,321.272003173828,1974.81799316406,-59.8300971984863,16.7117767333984,0.0954956784844398,73.5829162597656,0.917276978492737,-823.39208984375,54.006893157959,0.16260176897049,-46.1012763977051,76.5418701171875,0.0,0.904504299163818,696.953674316406,272.45458984375,698.27734375,12.8770351409912,4.0,0.541111052036285,0.458888977766037,0.0,-1.3868203163147,1.17609238624573,416.945831298828,353.590728759766,-0.0776473134756088,0.0216884929686785,-63.3550987243652,-1068.59582519531,906.22216796875 +InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,39.260555267334,0.201108053326607,95.5108108520508,909.359497070312,-16.9054985046387,19.2492618560791,0.0684103071689606,42.621898651123,1.36883163452148,-139.404525756836,47.5854454040527,0.269239515066147,-10.5326881408691,36.1547622680664,0.82070130109787,0.931589722633362,580.411376953125,292.65966796875,427.156707763672,11.9929313659668,3.0,0.246053770184517,0.753946244716644,1.0,-0.35913223028183,1.10043585300446,153.299697875977,469.733612060547,-0.0271341800689697,0.0308960415422916,316.433929443359,-223.751327514648,685.608154296875 +InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,21.0528984069824,0.216043516993523,98.7254638671875,772.411315917969,-27.8053359985352,15.0716981887817,0.161509335041046,86.3693923950195,1.13824474811554,-142.598693847656,33.6631011962891,0.203545659780502,-14.8692951202393,42.8770332336426,0.0768148377537727,0.838490664958954,448.394714355469,187.247177124023,270.459136962891,8.0598030090332,4.0,0.345226943492889,0.654773056507111,0.0,-0.498644530773163,0.945751786231995,184.614974975586,350.149108886719,-0.0519955158233643,0.028183825314045,165.534133911133,-266.657196044922,505.754119873047 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,27.1381397247314,0.260256469249725,89.8315200805664,726.100646972656,-24.803165435791,14.9482316970825,0.0699867606163025,36.2535934448242,2.61636853218079,-125.918746948242,42.8598594665527,0.163890078663826,-12.8481998443604,39.7513961791992,0.0,0.930013239383698,481.752899169922,178.49919128418,250.206100463867,7.74328088760376,3.0,0.334779113531113,0.665220856666565,0.0,-0.469266980886459,0.932454168796539,173.417755126953,344.588745117188,-0.0478819571435452,0.0288572274148464,171.170974731445,-243.083343505859,483.017333984375 +InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,25.6525192260742,0.188477098941803,108.748695373535,979.881652832031,-36.8500938415527,19.4087715148926,0.239060774445534,141.620025634766,1.79815065860748,-179.879364013672,38.5234794616699,0.188497796654701,-21.8300609588623,56.2588653564453,1.24488031864166,0.760939240455627,450.781768798828,242.191192626953,400.604309082031,11.4977912902832,5.0,0.309878408908844,0.690121591091156,0.0,-0.512564599514008,1.14151835441589,183.572525024414,408.829254150391,-0.0622045584022999,0.0327628515660763,225.256729125977,-303.644195556641,676.237487792969 +InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,20.9144840240479,0.199650287628174,220.661483764648,1159.16552734375,-46.3676643371582,28.1945190429688,0.170892745256424,110.436531066895,7.01060819625854,-395.806457519531,44.4695167541504,0.164366856217384,-29.9643135070801,74.5621795654297,0.396575003862381,0.829107284545898,535.796447753906,196.955596923828,353.284545898438,18.2202281951904,5.0,0.528382301330566,0.471617668867111,2.0,-0.947773575782776,0.845953285694122,341.458099365234,304.77490234375,-0.0717506855726242,0.0436290316283703,-36.6831893920898,-612.482543945312,546.682922363281 +InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,16.1480693817139,0.193743988871574,87.2410736083984,898.127868652344,-44.9971656799316,31.0560264587402,0.391979038715363,199.217620849609,6.67078876495361,-154.168014526367,25.7939300537109,0.148540437221527,-22.8691520690918,76.0531921386719,0.616624355316162,0.608020961284637,309.017791748047,171.062149047852,302.292358398438,15.7837724685669,5.0,0.337746739387512,0.662253260612488,2.0,-0.596848964691162,1.17030036449432,171.654861450195,336.580535888672,-0.0885360687971115,0.0611055940389633,164.925689697266,-303.339752197266,594.7880859375 +InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,20.8208980560303,0.286701619625092,62.0033531188965,575.045349121094,-21.0246868133545,36.8025169372559,0.28341069817543,144.159439086914,10.0183773040771,-70.0955429077148,28.3591022491455,0.268463432788849,-10.6943988800049,57.827205657959,16.5056991577148,0.716589331626892,364.499694824219,196.730743408203,222.406509399414,18.7199363708496,2.0,0.239641204476357,0.760358810424805,1.0,-0.270917296409607,0.859594881534576,121.895683288574,386.763427734375,-0.0413335487246513,0.0723520219326019,264.867736816406,-137.804550170898,437.240783691406 +InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,19.0696907043457,0.174460753798485,276.381927490234,1503.12951660156,-63.5496063232422,27.8242931365967,0.228576943278313,159.221817016602,5.4652886390686,-596.397644042969,51.1323089599609,0.136614233255386,-44.2672996520996,91.3739013671875,0.51126366853714,0.771423041820526,537.356872558594,208.839920043945,450.650390625,19.3818092346191,6.0,0.569599092006683,0.430400878190994,3.0,-1.22912359237671,0.928751230239868,396.770599365234,299.808074951172,-0.0912310555577278,0.0399442203342915,-96.9625244140625,-856.181274414062,646.948303222656 +InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,26.1133117675781,0.15619558095932,129.853637695312,1196.84802246094,-41.0432090759277,26.3615436553955,0.280173599720001,166.755081176758,1.52130937576294,-261.120666503906,40.1206893920898,0.146454155445099,-24.4282970428467,67.4047546386719,3.14114594459534,0.719826400279999,428.429748535156,224.391357421875,451.225128173828,15.6899919509888,6.0,0.366564482450485,0.633435487747192,0.0,-0.737118899822235,1.27376568317413,218.173629760742,377.011199951172,-0.0689587667584419,0.0442913584411144,158.837585449219,-438.721984863281,758.126037597656 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,16.6800708770752,0.230232909321785,72.5148239135742,616.825866699219,-28.7450065612793,16.375659942627,0.203712642192841,91.8088531494141,2.39322185516357,-99.2482376098633,27.4759292602539,0.214623674750328,-12.9547491073608,45.1206665039062,0.080995500087738,0.796287357807159,358.869384765625,130.596069335938,178.741775512695,7.38015365600586,4.0,0.357020884752274,0.642979145050049,0.0,-0.488640636205673,0.880020618438721,160.901550292969,289.776702880859,-0.0637816563248634,0.0363355875015259,128.87516784668,-220.219711303711,396.606170654297 +InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,12.6852769851685,0.323671162128448,63.0756912231445,335.353637695312,-10.1660985946655,17.4237747192383,0.0214159768074751,8.98299121856689,2.90753531455994,-50.4291839599609,29.554723739624,0.16748870909214,-4.26419878005981,27.5898723602295,2.13048624992371,0.978584051132202,410.469818115234,112.864974975586,90.2358474731445,7.3084511756897,1.0,0.358505457639694,0.641494512557983,1.0,-0.286626070737839,0.512876570224762,150.376129150391,269.076690673828,-0.0242365729063749,0.0415392965078354,118.700561523438,-120.226112365723,215.127532958984 +InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,41.9590377807617,0.146346852183342,88.6004943847656,1692.82971191406,-44.1357765197754,24.8030414581299,0.255023151636124,163.088928222656,3.71767044067383,-234.533325195312,59.1629638671875,0.0988014787435532,-28.2251091003418,68.9388198852539,0.425682753324509,0.744976818561554,476.417419433594,320.367889404297,848.042053222656,15.861701965332,6.0,0.216643884778023,0.783356130123138,3.0,-0.573475480079651,2.07361268997192,138.545135498047,500.961212158203,-0.0690153837203979,0.0387846678495407,362.416076660156,-366.7412109375,1326.08850097656 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,29.3471050262451,0.122495017945766,330.521575927734,2000.01611328125,-60.4481964111328,17.1997032165527,0.0958443135023117,74.8104782104492,1.12679159641266,-846.909973144531,54.006893157959,0.162629261612892,-47.1823310852051,77.6478958129883,0.0,0.904155671596527,705.731140136719,278.723602294922,714.185791015625,13.4250831604004,4.0,0.542509973049164,0.457490056753159,0.0,-1.39009714126587,1.1722469329834,423.451599121094,357.090026855469,-0.0774439126253128,0.022035600617528,-66.361572265625,-1085.02868652344,914.987487792969 +InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,36.2257270812988,0.149421900510788,190.833877563477,1209.67810058594,-28.397481918335,24.9019374847412,0.09044049680233,67.3572616577148,5.72772264480591,-309.958679199219,45.9102745056152,0.230469509959221,-21.1495590209961,53.2994194030762,1.78299701213837,0.909559488296509,677.411560058594,363.846710205078,590.971862792969,18.5461864471436,4.0,0.344042837619781,0.655957162380219,0.0,-0.558805704116821,1.06542730331421,256.232360839844,488.536437988281,-0.0381292589008808,0.033435795456171,232.304077148438,-416.181091308594,793.497009277344 +InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,26.2731056213379,0.190919011831284,214.535873413086,1192.06811523438,-52.6464881896973,14.4184465408325,0.100589208304882,62.5569648742676,0.0,-411.222351074219,46.3048934936523,0.211624026298523,-32.7411308288574,67.0649337768555,0.0,0.899410784244537,559.348327636719,172.230331420898,330.131103515625,8.96690845489502,3.0,0.55469137430191,0.445308655500412,0.0,-1.063232421875,0.853567600250244,344.965484619141,276.939788818359,-0.0846535488963127,0.0231843125075102,-68.0256881713867,-661.229858398438,530.838195800781 +InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,22.9453125,0.231605246663094,171.424880981445,961.346008300781,-31.4739398956299,18.7631340026855,0.104153119027615,62.5180549621582,3.39686512947083,-274.549346923828,49.0946884155273,0.189310237765312,-18.892276763916,50.2370758056641,0.0,0.895846903324127,537.733337402344,188.876846313477,302.499908447266,11.2625970840454,3.0,0.475781470537186,0.524218559265137,1.0,-0.761998414993286,0.839573919773102,285.588470458984,314.662902832031,-0.0524345971643925,0.0312587954103947,29.0744247436523,-457.390594482422,503.955383300781 +InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,11.9988632202148,0.359549582004547,86.8162002563477,394.370544433594,-32.8010597229004,11.7336311340332,0.161760315299034,65.9130859375,12.4308309555054,-84.0244369506836,28.1031360626221,0.226403653621674,-13.3655710220337,44.5346908569336,3.74135875701904,0.838239669799805,341.560668945312,79.2186508178711,76.6712036132812,4.78114652633667,2.0,0.522879362106323,0.477120608091354,1.0,-0.50606507062912,0.461777746677399,213.059616088867,194.414123535156,-0.0804985910654068,0.0287960413843393,-18.6455001831055,-206.208221435547,188.162307739258 +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.19320702552795,0.362385421991348,119.89640045166,374.909149169922,-45.800163269043,11.1807069778442,0.149460092186928,57.0122413635254,10.0623168945312,-117.839065551758,22.9287929534912,0.221260190010071,-17.4706840515137,56.9808692932129,6.47083139419556,0.850539922714233,324.4423828125,25.611234664917,25.1717643737793,4.26493215560913,0.0,0.823987007141113,0.176012992858887,1.0,-0.809848010540009,0.172992751002312,314.313659667969,67.1409759521484,-0.12006713449955,0.0293107107281685,-247.17268371582,-308.920257568359,65.988883972168 +InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,42.3762092590332,0.175373822450638,147.854415893555,1602.11169433594,-34.8406677246094,25.1130104064941,0.109624952077866,81.4210739135742,1.94283998012543,-318.933135986328,57.4537887573242,0.07382932305336,-25.8769969940186,59.9536781311035,0.359884053468704,0.890375077724457,661.302856445312,403.784423828125,870.993530273438,18.6520347595215,3.0,0.268027544021606,0.731972455978394,0.0,-0.578155696392059,1.57891988754272,199.07048034668,543.653442382812,-0.0469093099236488,0.0338120386004448,344.582977294922,-429.410064697266,1172.70153808594 +InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,37.1105194091797,0.123610183596611,185.537841796875,1965.99926757812,-47.2057609558105,27.8027191162109,0.148387625813484,107.793792724609,2.122727394104,-502.134155273438,50.9474792480469,0.10874131321907,-34.291862487793,75.0084838867188,0.0170988384634256,0.851612389087677,618.640075683594,342.168304443359,926.034240722656,20.1968364715576,10.0,0.351593106985092,0.648406863212585,1.0,-0.951541244983673,1.75482940673828,255.409133911133,471.024719238281,-0.0649828761816025,0.0382728837430477,215.615585327148,-691.231811523438,1274.76745605469 +InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,15.1972770690918,0.327276051044464,27.2088413238525,382.682678222656,-17.475025177002,18.2634716033936,0.140379920601845,50.4401588439941,6.03965187072754,-28.9785976409912,24.1187229156494,0.116597458720207,-6.27898263931274,35.7384986877441,2.62580323219299,0.859620094299316,308.871643066406,101.896125793457,108.523803710938,6.56228113174438,1.0,0.210749760270119,0.789250254631042,1.0,-0.224457651376724,0.840585768222809,75.7248764038086,283.5869140625,-0.0486347116529942,0.0508290342986584,207.862045288086,-80.6502838134766,302.032379150391 +InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,38.3149337768555,0.159461587667465,189.3095703125,1410.73779296875,-34.1940116882324,24.4557018280029,0.152418687939644,119.692314147949,0.163486272096634,-340.087615966797,41.1890678405762,0.254984200000763,-26.8520927429199,58.649715423584,2.29428625106812,0.847581326961517,665.594055175781,427.365112304688,767.745544433594,19.2047290802002,6.0,0.306984513998032,0.693015515804291,0.0,-0.551486253738403,1.24497652053833,241.070755004883,544.215637207031,-0.0435433685779572,0.0311423987150192,303.144866943359,-433.074645996094,977.6630859375 +InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,5.69282817840576,0.363418102264404,52.8087043762207,296.104888916016,-36.7469749450684,22.7768363952637,0.487486749887466,152.741271972656,12.8647203445435,-49.9065475463867,13.5111722946167,0.232274770736694,-11.5137071609497,59.523811340332,9.50088977813721,0.512513279914856,160.582672119141,45.3631858825684,42.8702049255371,7.13652801513672,2.0,0.537920832633972,0.462079167366028,2.0,-0.508358836174011,0.436685115098953,168.543472290039,144.780456542969,-0.117281094193459,0.0726942121982574,-23.7630157470703,-159.280990600586,136.82389831543 +InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,101.242111206055,,,,,,,,,,147.243896484375,,,,,,,,,,15.0,,,3.0,,,,,,,,, +InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,29.337760925293,0.107488229870796,172.844909667969,2414.400390625,-66.0776443481445,43.1765975952148,0.416910529136658,289.65576171875,2.1244330406189,-600.657043457031,62.6722373962402,0.0630701333284378,-45.9085807800293,109.254241943359,2.08728003501892,0.583089470863342,405.111450195312,309.856536865234,1076.7890625,29.9976844787598,9.0,0.358078271150589,0.641921699047089,6.0,-1.24436545372009,2.23075580596924,248.781051635742,445.986145019531,-0.0951076075434685,0.0621454194188118,197.205108642578,-864.544311523438,1549.85595703125 +InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,14.7172422409058,0.275543302297592,98.9207458496094,412.272857666016,-26.8402614593506,11.4171514511108,0.233801156282425,97.3803405761719,14.1248893737793,-97.9146118164062,30.4027576446533,0.261026412248611,-11.1792163848877,38.2574119567871,1.92088937759399,0.766198873519897,319.12890625,74.5592041015625,73.8008499145508,4.75534915924072,3.0,0.570214331150055,0.429785698652267,0.0,-0.56441456079483,0.42541429400444,237.499526977539,179.009719848633,-0.0644409731030464,0.0274115204811096,-58.4898109436035,-235.083877563477,177.188980102539 +InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,15.6680698394775,0.257811635732651,98.5214233398438,585.392944335938,-35.2772483825684,15.4157314300537,0.164296254515648,74.2734603881836,8.99417400360107,-127.576934814453,30.6719303131104,0.187083840370178,-15.9477977752686,50.6929817199707,0.529518127441406,0.835703730583191,377.796875,105.846160888672,137.06184387207,6.96899461746216,2.0,0.48207950592041,0.51792049407959,1.0,-0.624252319335938,0.670663356781006,217.933837890625,234.136489868164,-0.078034870326519,0.0341002941131592,16.2026405334473,-282.205963134766,303.18701171875 +InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,26.2766914367676,0.190706938505173,160.169525146484,1055.23254394531,-49.4443321228027,27.5202102661133,0.323859304189682,187.179321289062,6.49561595916748,-292.433135986328,37.2053108215332,0.280305474996567,-28.5770893096924,76.9645462036133,0.687587916851044,0.676140666007996,390.785583496094,173.873916625977,317.454254150391,15.9057159423828,5.0,0.479487091302872,0.520512878894806,2.0,-0.875434398651123,0.950338184833527,277.126708984375,300.838195800781,-0.0855490192770958,0.0476157106459141,23.7114734649658,-505.970367431641,549.262145996094 +InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,12.2256555557251,0.110368110239506,355.837982177734,865.082397460938,-39.0907287597656,17.2856254577637,0.0128096910193563,9.43459510803223,6.70162963867188,-417.950805664062,38.7343444824219,0.17470882833004,-28.7911109924316,56.3763542175293,0.593390583992004,0.987190306186676,727.085571289062,186.623947143555,219.199829101562,12.7312116622925,4.0,0.655968606472015,0.344031423330307,0.0,-0.770470261573792,0.404083341360092,483.134094238281,253.386077880859,-0.0530748963356018,0.0234693177044392,-229.748001098633,-567.466857910156,297.615539550781 +InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,30.5937614440918,0.171502381563187,159.711044311523,1153.40490722656,-33.7657623291016,19.7310447692871,0.164722084999084,105.150939941406,2.45186495780945,-288.572814941406,57.5622406005859,0.147920623421669,-21.5544967651367,53.4968070983887,0.86060231924057,0.835277915000916,533.20263671875,247.784271240234,447.707336425781,12.595383644104,3.0,0.391933441162109,0.608066558837891,0.0,-0.708162248134613,1.09868097305298,250.192123413086,388.161468505859,-0.0528950765728951,0.0309092737734318,137.969360351562,-452.057922363281,701.346923828125 +InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,30.8233814239502,0.223851352930069,199.339767456055,1198.44946289062,-31.7092132568359,22.6425476074219,0.0625458732247353,43.3195610046387,3.6273934841156,-344.927886962891,51.7786178588867,0.121711544692516,-21.9619464874268,54.3517608642578,0.339256107807159,0.937454104423523,649.285034179688,280.361358642578,485.123718261719,15.6823320388794,4.0,0.41554993391037,0.58445006608963,3.0,-0.719047486782074,1.01130414009094,287.811798095703,404.792816162109,-0.0457825623452663,0.0326918810606003,116.981025695801,-498.015594482422,700.433898925781 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,21.142276763916,0.199034810066223,289.348602294922,1246.60998535156,-48.3352470397949,16.4507274627686,0.0310450065881014,22.4413452148438,2.16528511047363,-498.993438720703,41.8937225341797,0.241636574268341,-34.9398536682129,64.7859725952148,0.0,0.968954980373383,700.423522949219,233.18505859375,402.137115478516,11.8916540145874,0.0,0.553741574287415,0.446258425712585,0.0,-0.954949855804443,0.769590854644775,400.280334472656,322.584564208984,-0.0668662264943123,0.0227576792240143,-77.6957778930664,-690.299743652344,556.310180664062 +InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,30.3617610931396,0.283583015203476,59.9110260009766,509.026824951172,-12.0646867752075,12.3966598510742,0.0550497025251389,29.7142887115479,7.09891128540039,-56.4985237121582,39.4982376098633,0.276919722557068,-6.51217985153198,24.4613456726074,1.14955520629883,0.9449502825737,510.057678222656,231.442764282227,218.259902954102,6.69136953353882,2.0,0.20562981069088,0.794370174407959,0.0,-0.193917244672775,0.749123215675354,110.993209838867,428.778778076172,-0.0223514512181282,0.0229664761573076,317.785552978516,-104.671089172363,404.355743408203 +InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,46.012622833252,0.18924942612648,92.1752166748047,1270.50695800781,-13.1745023727417,25.2344589233398,0.0676464512944221,48.3729820251465,0.0,-163.769622802734,64.0433731079102,0.200254559516907,-9.4208927154541,38.4089622497559,3.17405891418457,0.932353556156158,666.712341308594,419.171783447266,744.751281738281,18.0447902679443,3.0,0.180259615182877,0.819740414619446,0.0,-0.320271015167236,1.45644986629486,128.901000976562,586.184326171875,-0.0184236783534288,0.0352887399494648,457.283294677734,-229.021102905273,1041.48583984375 +InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,25.0737266540527,0.247503951191902,147.804870605469,905.383666992188,-32.4167022705078,21.060338973999,0.0486228540539742,29.6583862304688,3.20007872581482,-219.388748168945,44.0042724609375,0.0831072181463242,-19.7731494903564,53.4770393371582,1.70429122447968,0.951377153396606,580.309631347656,224.256103515625,332.866333007812,12.8461332321167,3.0,0.397259801626205,0.602740228176117,1.0,-0.58965802192688,0.894655346870422,242.315765380859,367.652252197266,-0.0531449168920517,0.0345269553363323,125.336471557617,-359.672546386719,545.711120605469 +InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,21.2053127288818,0.225677773356438,166.949798583984,983.333984375,-33.9743385314941,19.2195491790771,0.101991854608059,61.0183372497559,3.34849119186401,-274.405029296875,47.3546867370605,0.1844652146101,-20.3257160186768,53.1938896179199,0.0,0.898008167743683,537.248413085938,190.973297119141,313.890960693359,11.4984178543091,3.0,0.466440439224243,0.533559560775757,1.0,-0.766659200191498,0.876978814601898,279.055786132812,319.2109375,-0.056787945330143,0.0321253873407841,40.1551513671875,-458.666717529297,524.667236328125 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,19.634105682373,0.28302600979805,56.4253387451172,551.91650390625,-23.5316009521484,18.6838359832764,0.217980936169624,104.634819030762,10.0189027786255,-64.8768615722656,32.0658950805664,0.246369287371635,-11.2955961227417,42.2154350280762,1.0227335691452,0.782019078731537,375.383361816406,173.992126464844,200.053085327148,8.968581199646,2.0,0.244883075356483,0.755116939544678,1.0,-0.281562268733978,0.868220150470734,117.548332214355,362.469848632812,-0.0490223094820976,0.0389231815934181,244.921524047852,-135.155014038086,416.761474609375 +InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,22.3204498291016,0.216799408197403,109.398376464844,682.340637207031,-31.7460308074951,13.5256681442261,0.0775628536939621,36.8364028930664,3.43902993202209,-157.176910400391,33.5635528564453,0.208002269268036,-15.0769271850586,45.2716979980469,0.275003880262375,0.922437131404877,438.086822509766,116.153686523438,166.882522583008,6.42365407943726,3.0,0.485024958848953,0.514975070953369,0.0,-0.69685423374176,0.739884674549103,230.349609375,244.573608398438,-0.0668445527553558,0.0284796953201294,14.2240028381348,-330.952239990234,351.388427734375 +InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,44.3945541381836,0.20419605076313,126.170845031738,1253.25659179688,-17.7229042053223,21.7908401489258,0.0588664263486862,46.8418731689453,1.25028347969055,-198.715805053711,52.5774459838867,0.139213547110558,-14.1026754379272,39.513744354248,1.31396222114563,0.941133558750153,748.889709472656,507.017913818359,798.5400390625,17.3396606445312,4.0,0.199262604117393,0.800737380981445,0.0,-0.31383341550827,1.26114058494568,158.559555053711,637.172058105469,-0.0222724657505751,0.0273846630007029,478.612487792969,-249.727172851562,1003.52941894531 +InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,17.8808975219727,0.259790599346161,46.9816780090332,605.310729980469,-21.9537525177002,21.4321517944336,0.195772081613541,88.4177017211914,6.59210014343262,-62.9677886962891,30.7391014099121,0.163485750555992,-9.9151029586792,43.3859062194824,3.47920727729797,0.804227888584137,363.218200683594,156.993316650391,210.41227722168,9.67952919006348,3.0,0.230330571532249,0.769669413566589,2.0,-0.308703482151031,1.03155922889709,104.02555847168,347.6103515625,-0.0486094057559967,0.0474544912576675,243.58479309082,-139.421569824219,465.88916015625 +InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,15.9924840927124,,,,,,,,,,40.0155143737793,,,,,,,,,,2.0,,,5.0,,,,,,,,, +InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,27.494140625,0.181485533714294,417.389587402344,1595.17504882812,-48.0702743530273,30.8795700073242,0.0775409638881683,72.2758560180664,3.98491501808167,-714.311889648438,57.0618591308594,0.155457153916359,-44.8062591552734,78.9498443603516,0.0880005210638046,0.922459065914154,859.8232421875,451.419097900391,772.549255371094,28.7828178405762,2.0,0.480415999889374,0.519584000110626,0.0,-0.822173953056335,0.889205276966095,447.795288085938,484.303771972656,-0.0515720658004284,0.0331290625035763,36.5084648132324,-766.347595214844,828.827392578125 +InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,6.74399995803833,,,,,,,,,,5.45599985122681,,,,,,,,,,3.0,,,0.0,,,,,,,,, +InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,22.0108985900879,0.273766398429871,33.8987426757812,552.574157714844,-19.3297443389893,15.5089673995972,0.172065168619156,74.5704803466797,2.47150826454163,-43.2215347290039,26.6231021881104,0.204412758350372,-8.37722301483154,34.8387107849121,1.87712359428406,0.827934861183167,358.814605712891,153.923904418945,196.255874633789,6.72135543823242,4.0,0.180482730269432,0.819517254829407,0.0,-0.230118870735168,1.04489994049072,78.2185211181641,355.166564941406,-0.0446017757058144,0.035785648971796,276.948059082031,-99.730094909668,452.844085693359 +InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,16.2628974914551,0.49388512969017,36.9206695556641,229.359130859375,-16.0679721832275,9.16585540771484,0.123500026762486,47.5312232971191,23.4749660491943,-22.0025825500488,25.9771022796631,0.261582762002945,-6.18405055999756,25.2338275909424,0.641661167144775,0.876499950885773,337.3369140625,111.202819824219,66.2704467773438,3.52764582633972,1.0,0.249256014823914,0.750743985176086,0.0,-0.148542150855064,0.447399944067001,95.9307022094727,288.937438964844,-0.0417492911219597,0.0238155741244555,193.006744384766,-57.1691436767578,172.189987182617 +InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,2.51999998092651,0.16666667163372,124.558387756348,278.167297363281,-42.3836135864258,3.97760272026062,0.0,0.0,9.38847541809082,-93.8672637939453,23.6399993896484,0.16666667163372,-15.6445436477661,46.3612174987793,0.74952620267868,1.0,369.117736816406,11.6895122528076,8.80922222137451,1.46820378303528,0.0,0.914204061031342,0.0857959091663361,0.0,-0.688944637775421,0.0646558403968811,337.448944091797,31.6687927246094,-0.11482410877943,0.0107759730890393,-305.780151367188,-254.301681518555,23.8656177520752 +InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,15.2612771987915,0.264996498823166,76.3515853881836,554.514526367188,-25.0339088439941,19.3355255126953,0.189323753118515,85.4902267456055,11.4635887145996,-93.7604370117188,31.1587238311768,0.230691328644753,-11.3042058944702,44.3694343566895,0.82706218957901,0.810676217079163,366.065521240234,127.551002502441,156.6337890625,8.7310676574707,2.0,0.374451279640198,0.625548720359802,1.0,-0.459829568862915,0.768179535865784,169.08561706543,282.470123291016,-0.0554392449557781,0.0428197979927063,113.384498596191,-207.638687133789,346.875885009766 +InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,30.9535541534424,0.157456174492836,208.640411376953,1364.56359863281,-35.1527404785156,18.794807434082,0.04640032351017,32.0994911193848,0.291471242904663,-411.542846679688,60.6044464111328,0.219272434711456,-24.3184776306152,53.9475479125977,0.0,0.953599691390991,659.695129394531,269.939361572266,532.454956054688,13.0021467208862,2.0,0.435957431793213,0.564042568206787,0.0,-0.859925270080566,1.11257302761078,301.592987060547,390.201599121094,-0.0508138425648212,0.0271681901067495,88.6086120605469,-594.891662597656,769.671997070312 +InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,12.1688280105591,0.197985962033272,199.955703735352,839.111694335938,-64.1560287475586,25.9474086761475,0.406558007001877,235.333389282227,7.82612085342407,-289.862823486328,36.9111709594727,0.138943001627922,-37.136287689209,90.1034317016602,3.52624320983887,0.593442022800446,343.509948730469,135.103912353516,195.85139465332,15.0194854736328,4.0,0.596776485443115,0.403223514556885,0.0,-0.86510819196701,0.584527015686035,345.440093994141,233.403259277344,-0.110834866762161,0.0448263064026833,-112.036842346191,-500.762115478516,338.349548339844 +InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,12.0252771377563,0.269789904356003,83.4415130615234,527.04443359375,-25.7428016662598,23.7548351287842,0.158462285995483,74.5146484375,5.51450204849243,-93.5219802856445,33.5147247314453,0.110724419355392,-12.1051893234253,49.4976387023926,3.29696083068848,0.841537714004517,395.721221923828,137.680267333984,154.313232421875,11.1703758239746,3.0,0.377355486154556,0.622644543647766,2.0,-0.422943294048309,0.69786536693573,177.446090698242,292.789794921875,-0.0547444447875023,0.050516851246357,115.343704223633,-198.883117675781,328.161346435547 +InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,17.50927734375,0.256584703922272,92.794807434082,540.023132324219,-26.1829967498779,16.6775741577148,0.132510498166084,62.6286811828613,4.1505126953125,-106.026161193848,30.0287227630615,0.264469027519226,-12.3749189376831,42.8605728149414,0.748547494411469,0.867489516735077,410.003173828125,130.586059570312,149.205963134766,7.88235282897949,2.0,0.415410727262497,0.584589302539825,1.0,-0.474642992019653,0.667944252490997,196.336334228516,276.295501708984,-0.0553982928395271,0.0352866090834141,79.9591751098633,-224.331405639648,315.691741943359 +InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,21.1786918640137,0.170876055955887,216.706283569336,1182.50244140625,-52.5496788024902,25.7522411346436,0.151767283678055,97.9076995849609,1.46955287456512,-397.223449707031,37.7413101196289,0.227331206202507,-33.900707244873,78.3019180297852,0.0,0.848232746124268,547.209594726562,199.470062255859,365.62939453125,16.6132164001465,4.0,0.520707845687866,0.479292154312134,2.0,-0.954459428787231,0.878544330596924,335.917633056641,309.199676513672,-0.0814575552940369,0.0399186946451664,-26.7179698944092,-615.738342285156,566.76416015625 +InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,16.448070526123,0.326332598924637,54.5711631774902,378.616516113281,-22.9171142578125,16.2598743438721,0.232493728399277,88.6271133422852,11.1151247024536,-54.2010154724121,22.1719303131104,0.305621832609177,-8.73605346679688,39.1769905090332,2.82574987411499,0.767506301403046,292.575042724609,90.7439270019531,90.1284255981445,6.19829940795898,2.0,0.375536799430847,0.624463200569153,1.0,-0.372989594936371,0.620227575302124,143.15544128418,238.046722412109,-0.0601180084049702,0.0426542013883591,94.8912811279297,-142.184432983398,236.432098388672 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.88603496551514,0.337058454751968,40.611270904541,108.980995178223,-13.1129503250122,8.67843627929688,0.0,0.0,23.8549060821533,-15.712329864502,16.0739650726318,0.187653392553329,-3.69366240501404,21.7913875579834,0.920625567436218,1.0,281.680511474609,38.7326316833496,14.9854917526245,2.44454622268677,0.0,0.511838614940643,0.488161414861679,0.0,-0.198028191924095,0.188867583870888,144.174957275391,137.505554199219,-0.0465525686740875,0.0308095030486584,-6.66940498352051,-55.7806816101074,53.2003173828125 +InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,25.9889335632324,0.316909849643707,42.0119705200195,395.958953857422,-10.370530128479,11.5240955352783,0.0579503290355206,27.1913509368896,7.02163124084473,-35.4526176452637,33.3110656738281,0.309442311525345,-4.866042137146,21.894624710083,1.28456366062164,0.94204968214035,442.026885986328,178.153793334961,150.33854675293,5.40731573104858,2.0,0.190819725394249,0.80918025970459,0.0,-0.161026939749718,0.682842552661896,89.5360946655273,379.682159423828,-0.0221017189323902,0.0245602037757635,290.146057128906,-75.5567779541016,320.402191162109 +InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.74565601348877,0.20497927069664,55.8944244384766,170.796859741211,-10.1572141647339,11.8808212280273,0.0,0.0,4.93143606185913,-26.7599697113037,19.4143447875977,0.130218967795372,-3.62357592582703,22.0380363464355,1.80908608436584,1.0,356.748992919922,71.3754119873047,34.1716346740723,4.23847103118896,0.0,0.439180463552475,0.560819566249847,0.0,-0.210261672735214,0.268497496843338,156.677185058594,200.071807861328,-0.0284716002643108,0.0333030298352242,43.3946228027344,-75.0106353759766,95.7862167358398 +InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,37.4797248840332,0.113970197737217,153.459762573242,2074.91577148438,-48.1875228881836,35.416862487793,0.250943809747696,177.279571533203,3.86243271827698,-450.726226806641,53.0762748718262,0.0998442396521568,-34.0421371459961,83.6043853759766,0.207237794995308,0.749056220054626,529.171691894531,345.613616943359,1015.10076904297,25.0202884674072,9.0,0.307489365339279,0.692510604858398,2.0,-0.903126120567322,2.03397083282471,217.226257324219,489.225006103516,-0.0682106837630272,0.0501334853470325,271.998748779297,-638.014587402344,1436.90124511719 +InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.7532069683075,1.0,27.3239002227783,64.3067016601562,-30.103588104248,16.2868099212646,0.468125224113464,113.09733581543,113.09733581543,-7.27291631698608,3.52679300308228,0.62640368938446,-7.27291631698608,46.3903961181641,32.6617317199707,0.531874775886536,128.498992919922,31.044885635376,8.26334571838379,3.93483352661133,1.0,0.468125224113464,0.531874775886536,0.0,-0.12460283190012,0.141571313142776,113.09733581543,128.498992919922,-0.12460283190012,0.0674133151769638,15.4016580581665,-30.103588104248,34.2031097412109 +InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,29.6093463897705,0.176680400967598,209.828247070312,1341.50122070312,-35.0450897216797,21.9497470855713,0.0557113066315651,38.662296295166,0.724558651447296,-405.611938476562,49.6666526794434,0.109845764935017,-24.320442199707,56.9948348999023,0.0,0.944288671016693,655.3134765625,271.774078369141,525.357360839844,15.2325916290283,5.0,0.435687780380249,0.564312219619751,2.0,-0.84221339225769,1.09085297584534,302.356750488281,391.618988037109,-0.0504990108311176,0.0316289812326431,89.2622451782227,-584.475646972656,757.025512695312 +InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,24.6104831695557,0.261304616928101,34.7392921447754,622.725524902344,-22.2549152374268,25.6699981689453,0.20387701690197,95.3721923828125,8.14861679077148,-46.2449340820312,29.7375164031982,0.164815425872803,-10.4106884002686,47.9249153137207,4.62319755554199,0.796122968196869,372.420562744141,184.090759277344,245.061553955078,12.0082387924194,4.0,0.158750101923943,0.841249883174896,1.0,-0.211328074336052,1.11987149715424,74.2621459960938,393.530609130859,-0.047574307769537,0.0548747256398201,319.268463134766,-98.8577423095703,523.867797851562 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,10.9320697784424,0.412481009960175,65.8949584960938,370.335876464844,-16.4558715820312,22.7374649047852,0.147344574332237,62.5618324279785,10.4665689468384,-57.4741630554199,28.5899295806885,0.249726191163063,-6.98708820343018,39.1933364868164,9.28660869598389,0.852655410766602,362.033599853516,114.386322021484,99.7687530517578,9.65422344207764,0.0,0.365511953830719,0.634488046169281,1.0,-0.318802714347839,0.553406059741974,155.194702148438,269.400726318359,-0.0387565940618515,0.0535508915781975,114.206031799316,-135.362182617188,234.973678588867 +InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,20.094898223877,0.267842322587967,78.6122665405273,625.097351074219,-24.2140426635742,15.0482692718506,0.14320033788681,68.5417785644531,3.82917809486389,-102.666007995605,32.8611030578613,0.225141242146492,-11.5898723602295,39.2623138427734,0.594752609729767,0.85679966211319,410.100799560547,150.486434936523,196.532196044922,7.20274209976196,3.0,0.343137115240097,0.656862914562225,0.0,-0.448130011558533,0.857849478721619,164.240020751953,314.402557373047,-0.0505889877676964,0.0314394719898701,150.162521362305,-214.494110107422,410.603271484375 +InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,23.2341041564941,0.177508667111397,143.882125854492,1123.80102539062,-35.0060539245605,30.5089435577393,0.197906941175461,121.238708496094,6.70831060409546,-263.946533203125,44.2058944702148,0.153090953826904,-21.4448699951172,65.5149993896484,1.09770691394806,0.802093088626862,491.365936279297,231.402328491211,424.499206542969,18.689920425415,5.0,0.383394837379456,0.616605162620544,3.0,-0.70332396030426,1.13113987445831,234.86946105957,377.735198974609,-0.0571429766714573,0.0498020127415657,142.86572265625,-430.859527587891,692.941528320312 +InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,22.6060695648193,0.309021323919296,65.4767227172852,519.848083496094,-28.4068489074707,19.1264743804932,0.244554981589317,112.798965454102,9.95345211029053,-73.7963333129883,23.7439308166504,0.317948848009109,-13.102424621582,47.5333213806152,1.40122139453888,0.755445003509521,348.442779541016,147.267227172852,165.979309082031,8.82192802429199,4.0,0.307772427797318,0.69222754240036,1.0,-0.34687864780426,0.780183434486389,141.957489013672,319.284240722656,-0.0615877658128738,0.0414673537015915,177.326751708984,-159.994918823242,359.853179931641 +InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,37.1115188598633,,,,,,,,,,62.8204803466797,,,,,,,,,,9.0,,,0.0,,,,,,,,, +InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,15.3192768096924,0.255750954151154,131.517318725586,726.55615234375,-39.8108749389648,16.3755874633789,0.192936673760414,96.6588821411133,6.23467302322388,-190.732711791992,38.3207244873047,0.208745092153549,-19.9447536468506,56.1864624023438,0.0787770226597786,0.807063341140747,404.328704833984,119.471237182617,173.262908935547,8.20396518707275,3.0,0.523997247219086,0.476002722978592,1.0,-0.759925901889801,0.690321922302246,262.51611328125,238.471466064453,-0.0794647932052612,0.0326866135001183,-24.0446624755859,-380.713439941406,345.842712402344 +InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,30.2499332427979,0.13219778239727,267.238708496094,1632.05554199219,-61.849437713623,22.4022445678711,0.204429134726524,142.334869384766,1.98030734062195,-626.420227050781,60.5060653686523,0.184516087174416,-43.0629959106445,84.2516860961914,0.0,0.795570850372314,553.92041015625,217.53271484375,509.907043457031,15.5976819992065,3.0,0.551267445087433,0.448732554912567,0.0,-1.29219722747803,1.05185043811798,383.822875976562,312.432403564453,-0.0888315513730049,0.0321753323078156,-71.3904647827148,-899.699096679688,732.3564453125 +InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,43.5449676513672,0.181520789861679,161.301361083984,1287.44763183594,-24.4566917419434,24.9544258117676,0.136622712016106,100.226768493652,0.925341546535492,-283.078430175781,57.2810325622559,0.13701120018959,-17.9414920806885,49.4111175537109,2.47470498085022,0.863377273082733,633.375793457031,376.871337890625,661.396423339844,18.3066291809082,5.0,0.29972043633461,0.700279533863068,1.0,-0.525999248027802,1.22896695137024,219.875686645508,513.726867675781,-0.0333377942442894,0.0340162739157677,293.851165771484,-385.874389648438,901.5732421875 +InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,13.5516910552979,0.471282511949539,27.1222763061523,231.447448730469,-7.98197746276855,13.6912422180176,0.0507572144269943,18.3194122314453,8.63361835479736,-17.3926105499268,25.6083087921143,0.19353649020195,-2.88087391853333,21.6732196807861,4.01597547531128,0.949242770671844,342.602905273438,103.142654418945,66.1419372558594,4.94147491455078,1.0,0.208208575844765,0.791791439056396,1.0,-0.133517205715179,0.507749378681183,75.1471252441406,285.775207519531,-0.0221154987812042,0.0379340387880802,210.628082275391,-48.1893424987793,183.258102416992 +InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,27.7584838867188,0.124809250235558,286.995269775391,1420.77075195312,-60.9027442932129,17.2290878295898,0.18192233145237,124.333724975586,4.75937604904175,-596.617309570312,42.5415153503418,0.145843312144279,-41.6236114501953,78.1318283081055,0.192636162042618,0.818077683448792,559.110229492188,180.100402832031,374.399932861328,11.7751159667969,7.0,0.61442506313324,0.385574966669083,2.0,-1.27729141712189,0.801548719406128,419.925109863281,263.518890380859,-0.0891115367412567,0.0252092164009809,-156.406204223633,-872.957153320312,547.813659667969 +InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,24.424898147583,0.145358383655548,214.310089111328,1431.74450683594,-60.5323905944824,25.4559841156006,0.254420667886734,150.983673095703,5.74168300628662,-517.047607421875,46.019100189209,0.125199198722839,-35.9224052429199,85.9883728027344,0.0,0.745579361915588,442.457397460938,137.862197875977,332.608337402344,15.1066255569458,6.0,0.608537614345551,0.391462385654449,2.0,-1.46816670894623,0.944447755813599,361.131225585938,232.309844970703,-0.102002359926701,0.0428955554962158,-128.821365356445,-871.270385742188,560.474060058594 +InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,17.2892417907715,0.170144110918045,176.487411499023,795.844421386719,-54.9349746704102,22.5623912811279,0.17059987783432,86.2587203979492,1.85583066940308,-277.790649414062,38.2267570495605,0.193659320473671,-27.7762241363525,77.4973678588867,10.8311195373535,0.82940012216568,419.361297607422,79.1642074584961,124.604217529297,11.4079971313477,3.0,0.69034343957901,0.309656590223312,0.0,-1.08659851551056,0.487398535013199,349.051452636719,156.568572998047,-0.108648732304573,0.0446232184767723,-192.482894897461,-549.405944824219,246.438461303711 +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.21282815933228,0.476484477519989,70.8231887817383,134.214263916016,-25.7713184356689,11.0786876678467,0.0,0.0,36.1017227172852,-25.1052474975586,12.3071718215942,0.231378927826881,-9.7576732635498,36.8500061035156,11.6038112640381,1.0,378.625305175781,72.5339279174805,25.7116680145264,4.19467163085938,0.0,0.49403327703476,0.50596672296524,0.0,-0.175123825669289,0.179353967308998,187.053497314453,191.571792602539,-0.0680654942989349,0.0292602945119143,4.51829767227173,-66.3063125610352,67.9079513549805 +InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,31.3809337615967,0.148322567343712,421.595092773438,1877.86999511719,-59.1760482788086,36.1096153259277,0.20398585498333,183.350540161133,2.15004563331604,-880.803344726562,67.0950698852539,0.127829790115356,-53.189769744873,95.2856674194336,6.92658805847168,0.796014130115509,715.488952636719,386.317352294922,807.100463867188,32.4567489624023,3.0,0.521832644939423,0.478167355060577,0.0,-1.09022128582001,0.998994946479797,469.043823242188,429.795684814453,-0.0658360570669174,0.0401735976338387,-39.2481117248535,-979.933898925781,897.936157226562 +InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,28.1041393280029,0.270503222942352,89.472770690918,609.760620117188,-11.5998525619507,18.5049839019775,0.0169341918081045,9.15970611572266,1.42608892917633,-100.863311767578,48.3558616638184,0.0564989633858204,-6.27436113357544,30.1048355102539,0.866161823272705,0.983065783977509,531.740356445312,203.100128173828,228.956268310547,10.0093469619751,2.0,0.305813610553741,0.694186389446259,0.0,-0.344745934009552,0.782561421394348,165.414611816406,375.485473632812,-0.0214454624801874,0.0342114642262459,210.070877075195,-186.473098754883,423.287536621094 +InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,32.2553825378418,0.201241239905357,259.989288330078,1251.5087890625,-35.1460227966309,18.0263423919678,0.0813763439655304,66.7013168334961,0.103160195052624,-396.9658203125,53.1826171875,0.174209371209145,-28.8079528808594,53.1723670959473,0.427334696054459,0.918623685836792,752.96337890625,411.860900878906,628.851684570312,14.7755565643311,3.0,0.386975109577179,0.613024890422821,0.0,-0.590854644775391,0.935999870300293,317.189819335938,502.474884033203,-0.0428785383701324,0.0219923388212919,185.285049438477,-484.302703857422,767.205993652344 +InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,16.7744846343994,0.274749398231506,96.3446731567383,598.335266113281,-24.5691585540771,19.3074607849121,0.12820890545845,64.7698669433594,8.19230461120605,-114.108383178711,30.4855155944824,0.239617377519608,-12.4120941162109,43.8766174316406,0.904277205467224,0.871791064739227,440.420166015625,158.872299194336,188.164642333984,9.75393676757812,3.0,0.377501040697098,0.62249892950058,1.0,-0.447103440761566,0.737273216247559,190.709762573242,314.480255126953,-0.0486334972083569,0.0382182151079178,123.770492553711,-225.872192382812,372.463073730469 +InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,37.5862083435059,0.220047265291214,153.006744384766,1263.25170898438,-26.4567050933838,22.086742401123,0.0852804034948349,62.9315986633301,4.38042068481445,-261.927429199219,61.1297912597656,0.155232846736908,-19.5233917236328,48.5434455871582,0.644406020641327,0.914719581604004,675.005798339844,391.544860839844,670.273254394531,16.2986335754395,3.0,0.280977487564087,0.719022512435913,0.0,-0.480996489524841,1.23087191581726,207.343811035156,530.593566894531,-0.0358522348105907,0.0299303736537695,323.249786376953,-354.9453125,908.306396484375 +InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,9.82682800292969,0.223618224263191,133.968231201172,643.713256835938,-51.95166015625,19.0960941314697,0.338276088237762,147.682418823242,7.89043951034546,-197.531661987305,25.0331726074219,0.193657428026199,-22.6807270050049,71.0477523803711,2.90505623817444,0.661723911762238,288.891235351562,56.6283340454102,83.4965744018555,8.33685207366943,3.0,0.702889025211334,0.297110974788666,1.0,-1.03638625144958,0.438080191612244,306.862823486328,129.710830688477,-0.118998616933823,0.0437408275902271,-177.152008056641,-452.458953857422,191.254272460938 +InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,32.2553825378418,0.287156075239182,60.5666046142578,725.116027832031,-9.78409290313721,16.8489589691162,0.0236168373376131,13.2996301651001,1.37388372421265,-77.9871215820312,50.6206169128418,0.0722443535923958,-5.50983190536499,26.6330509185791,0.0,0.976383149623871,549.842224121094,256.562164306641,330.356048583984,9.48835468292236,2.0,0.190984264016151,0.80901575088501,0.0,-0.245916277170181,1.04170954227448,107.551239013672,455.590637207031,-0.0173741169273853,0.0299195647239685,348.039398193359,-138.485748291016,586.630249023438 +InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,30.2825546264648,0.187507718801498,126.203964233398,1018.49719238281,-34.0290870666504,15.3044710159302,0.120322786271572,72.977165222168,3.0651638507843,-211.930603027344,48.5154457092285,0.164692342281342,-20.6390361785889,49.3335571289062,0.0932283326983452,0.87967723608017,533.534484863281,241.652389526367,405.799774169922,9.28234004974365,4.0,0.343079477548599,0.656920552253723,0.0,-0.576123297214508,1.10314738750458,208.081680297852,398.429931640625,-0.0561062395572662,0.0252335984259844,190.348251342773,-349.425476074219,669.071716308594 +InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,26.450553894043,0.232919707894325,90.8130111694336,883.153930664062,-24.5902061462402,22.1501159667969,0.105146914720535,56.0002212524414,2.93854689598083,-150.588302612305,47.3514442443848,0.127043545246124,-13.0965042114258,46.7403221130371,1.95327210426331,0.894853115081787,476.590057373047,192.839385986328,319.770874023438,11.7969360351562,4.0,0.32015597820282,0.67984402179718,3.0,-0.530890285968781,1.12733364105225,170.511962890625,362.078308105469,-0.0461709648370743,0.0415894128382206,191.566345214844,-282.747009277344,600.406921386719 +InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,22.9157257080078,0.185682743787766,53.7088661193848,630.625183105469,-23.6758441925049,17.4731960296631,0.164296984672546,69.4367294311523,4.23571491241455,-80.1415328979492,34.1842727661133,0.158848136663437,-10.0061073303223,41.149040222168,0.299733579158783,0.835703015327454,353.192626953125,124.906715393066,186.379196166992,7.38468599319458,5.0,0.300695300102234,0.699304699897766,3.0,-0.448681622743607,1.04346549510956,127.082664489746,295.546691894531,-0.0560203455388546,0.04134401679039,168.46403503418,-189.626037597656,440.999145507812 +InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,23.4058971405029,0.170457869768143,186.999313354492,929.366088867188,-41.0924682617188,18.2141494750977,0.0269770715385675,16.0073642730713,0.0,-292.888153076172,40.394100189209,0.266108602285385,-24.3830051422119,59.3066177368164,4.25969696044922,0.973022937774658,577.36181640625,165.087707519531,258.569061279297,10.8077154159546,1.0,0.531116724014282,0.468883246183395,0.0,-0.831863045692444,0.734389662742615,315.148315429688,278.220886230469,-0.0692527815699577,0.0306961480528116,-36.927433013916,-493.601898193359,435.764221191406 +InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,30.3633117675781,0.268412441015244,129.373748779297,713.409118652344,-23.9665412902832,18.9912624359131,0.077646940946579,46.232234954834,2.01039361953735,-155.011627197266,46.1426887512207,0.182991549372673,-14.2700624465942,42.9578018188477,4.90593862533569,0.922353088855743,549.183837890625,225.146514892578,269.763580322266,11.3077020645142,2.0,0.364926248788834,0.635073781013489,0.0,-0.437243342399597,0.760925769805908,217.282943725586,378.133117675781,-0.0402517542243004,0.031895786523819,160.850158691406,-260.341705322266,453.0673828125 +InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,23.0501041412354,0.190614104270935,88.7248840332031,912.185180664062,-26.2274475097656,22.4231281280518,0.0731764137744904,37.2208442687988,0.749129354953766,-159.115814208984,40.3858947753906,0.118254959583282,-13.3404703140259,48.650577545166,0.0,0.926823616027832,471.424560546875,169.995254516602,304.862976074219,11.405421257019,5.0,0.342937678098679,0.657062351703644,2.0,-0.61501133441925,1.1783504486084,174.433670043945,334.211730957031,-0.0515633262693882,0.0440840125083923,159.778060913086,-312.822662353516,599.362548828125 +InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,14.8512420654297,0.153782457113266,217.064025878906,1321.33056640625,-62.2127380371094,31.1961154937744,0.436017423868179,257.545684814453,4.53283405303955,-485.566680908203,39.0327568054199,0.119678124785423,-36.7476654052734,93.4088516235352,1.43773937225342,0.563982605934143,333.1318359375,131.835906982422,294.913543701172,18.4268436431885,4.0,0.622138321399689,0.377861648797989,2.0,-1.3917076587677,0.845266878604889,367.483123779297,223.194381713867,-0.105324372649193,0.0528141222894192,-144.28874206543,-822.050415039062,499.280151367188 +InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,4.65762090682983,0.436360239982605,60.7880058288574,268.172637939453,-39.8703880310059,27.0195331573486,0.443745195865631,157.255996704102,16.8634986877441,-46.0001068115234,9.3043794631958,0.369782209396362,-14.1294088363647,66.8899230957031,6.54721260070801,0.556254804134369,197.127548217773,64.7996826171875,49.0358657836914,9.57527732849121,2.0,0.484028369188309,0.515971601009369,1.0,-0.366278767585754,0.390451192855835,171.531692504883,182.851852416992,-0.112506315112114,0.0762437582015991,11.320164680481,-129.803176879883,138.369476318359 +InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,37.4561386108398,0.107018895447254,529.851501464844,3881.96411132812,-89.4013977050781,69.2195434570312,0.295811325311661,314.330810546875,2.78871560096741,-1935.67993164062,78.2738571166992,0.0808632895350456,-94.9984359741211,158.620941162109,0.0650341138243675,0.704188644886017,748.27490234375,599.279418945312,2189.3173828125,73.5530776977539,11.0,0.469256043434143,0.530743956565857,5.0,-1.71430957317352,1.93894028663635,498.634155273438,563.971557617188,-0.084134116768837,0.0651413202285767,65.3374099731445,-1821.63513183594,2060.3291015625 +InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,13.118483543396,0.127306953072548,32.0606994628906,171.733200073242,-5.47527122497559,10.8209686279297,0.0,0.0,1.72556531429291,-15.5488386154175,23.841516494751,0.127917096018791,-1.93880867958069,16.2962398529053,1.69221341609955,1.0,354.102752685547,93.3280563354492,45.2623596191406,3.83173489570618,0.0,0.255690395832062,0.744309604167938,0.0,-0.124005049467087,0.360976219177246,90.5406646728516,263.562072753906,-0.0154623799026012,0.0305588394403458,173.021408081055,-43.910530090332,127.822677612305 +InChI%3D1S%2FCClN%2Fc2-1-3,1.08000004291534,0.887264966964722,31.7725219726562,57.8551139831543,-17.1811599731445,19.051441192627,0.615090787410736,133.875015258789,55.1910171508789,-8.44565105438232,5.03999996185303,1.0,-3.73949337005615,36.2326011657715,71.6714782714844,0.384909212589264,83.7758026123047,15.5993556976318,4.14656162261963,4.14656162261963,1.0,0.670704305171967,0.329295694828033,0.0,-0.178284078836441,0.0875321328639984,145.979339599609,71.6714782714844,-0.0789391025900841,0.0875321328639984,-74.307861328125,-38.8036727905273,19.051441192627 +InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,36.6569328308105,0.120164826512337,201.709213256836,2093.29516601562,-47.8792762756348,30.72243309021,0.190690025687218,136.120178222656,0.985581457614899,-591.509460449219,50.521068572998,0.100263960659504,-34.1776428222656,78.6017074584961,0.0,0.809309959411621,577.709350585938,307.843383789062,902.746459960938,21.9305801391602,11.0,0.395855516195297,0.60414445400238,4.0,-1.16084086894989,1.77164530754089,282.573364257812,431.256164550781,-0.0670738220214844,0.0430388934910297,148.682815551758,-828.642456054688,1264.65270996094 +InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,4.77962112426758,0.398005217313766,91.6932830810547,257.845031738281,-33.639835357666,17.2911624908447,0.146853491663933,58.8459587097168,23.4209976196289,-59.0016174316406,19.7803783416748,0.243153855204582,-13.4798860549927,50.9309959411621,13.4508275985718,0.853146493434906,341.866058349609,68.8768310546875,44.3199806213379,6.92877674102783,1.0,0.571048259735107,0.428951770067215,0.0,-0.367450803518295,0.276016384363174,228.825881958008,171.886123657227,-0.0839501544833183,0.0431510992348194,-56.9397621154785,-147.241943359375,110.603080749512 +InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,38.5721397399902,0.187702551484108,129.033462524414,1174.27429199219,-19.4593982696533,20.4843158721924,0.0672780498862267,47.6075897216797,2.80641674995422,-214.125854492188,44.9318618774414,0.180045887827873,-13.7699451446533,39.9437141418457,0.238042205572128,0.932721972465515,660.016784667969,371.698822021484,616.819274902344,14.4952020645142,5.0,0.257689505815506,0.742310464382172,0.0,-0.427625417709351,1.23183441162109,182.347381591797,525.276977539062,-0.0274996142834425,0.0289480071514845,342.929626464844,-302.598175048828,871.676086425781 +InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,18.0064487457275,,,,,,,,,,14.2235507965088,,,,,,,,,,3.0,,,1.0,,,,,,,,, +InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,28.9768981933594,0.132010400295258,153.74250793457,1416.46960449219,-41.0851821899414,28.7685470581055,0.233602464199066,134.296524047852,2.83466768264771,-378.803375244141,43.8631019592285,0.115948215126991,-23.6196022033691,69.8537292480469,0.328177362680435,0.766397535800934,440.596923828125,176.759963989258,435.515686035156,16.5388488769531,8.0,0.465178072452545,0.534821927547455,2.0,-1.14614391326904,1.31773805618286,267.427825927734,307.465606689453,-0.0714657381176949,0.0500415302813053,40.0377807617188,-658.910583496094,757.558959960938 +InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,25.7773475646973,0.229582443833351,121.591156005859,954.64013671875,-31.293493270874,21.6013336181641,0.106924578547478,60.6745452880859,2.96836423873901,-204.556228637695,48.8646545410156,0.125223264098167,-17.7575492858887,52.8948287963867,2.10257816314697,0.893075406551361,506.777252197266,200.410385131836,337.156036376953,12.257716178894,4.0,0.377610474824905,0.622389495372772,3.0,-0.635264754295349,1.04706346988678,214.275741577148,353.176055908203,-0.0551474057137966,0.0380672588944435,138.900299072266,-360.482147216797,594.158020019531 +InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,32.8733139038086,0.176204532384872,117.69270324707,1054.66333007812,-31.035737991333,18.7159194946289,0.150013849139214,90.3811798095703,0.0602172613143921,-206.023483276367,48.0286865234375,0.180602863430977,-18.6985855102539,49.7516555786133,1.5903205871582,0.849986135959625,512.104431152344,245.296188354492,429.395965576172,11.2760715484619,3.0,0.324232250452042,0.675767719745636,0.0,-0.56757515668869,1.18294525146484,195.345260620117,407.140319824219,-0.0515128299593925,0.031064510345459,211.795059204102,-341.955871582031,712.707458496094 +InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,9.34165573120117,0.415920585393906,59.220043182373,267.919708251953,-19.0913543701172,13.0185766220093,0.0501542687416077,18.4961261749268,7.69291973114014,-43.0229797363281,21.4583435058594,0.176108047366142,-7.04059886932373,32.1099319458008,1.15751731395721,0.949845731258392,350.28857421875,76.7821044921875,55.7817039489746,4.8010516166687,1.0,0.435434639453888,0.564565360546112,1.0,-0.316340446472168,0.410153090953827,160.581619262695,208.203063964844,-0.0517682917416096,0.0353012941777706,47.6214408874512,-116.661514282227,151.258178710938 +InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,11.6684494018555,0.343726724386215,161.250762939453,505.952239990234,-46.7961502075195,8.65846061706543,0.0623553730547428,29.8173713684082,10.2490272521973,-170.614456176758,33.9695510864258,0.255542010068893,-22.3771915435791,55.4546127319336,0.0,0.937644600868225,448.367095947266,67.4096145629883,71.3240432739258,4.14034128189087,1.0,0.705197632312775,0.294802367687225,0.0,-0.746147930622101,0.311921298503876,337.214569091797,140.969909667969,-0.0978621318936348,0.018106946721673,-196.244644165039,-356.796325683594,149.155914306641 +InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,39.9429664611816,0.174070820212364,112.962188720703,1273.68420410156,-14.692476272583,20.5647583007812,0.0530204363167286,36.9977264404297,0.565136671066284,-206.187866210938,53.2410316467285,0.162064149975777,-10.2524280548096,35.2572326660156,0.397542506456375,0.946979582309723,660.803527832031,373.964385986328,682.590515136719,14.3501129150391,4.0,0.231990188360214,0.768009781837463,1.0,-0.423447549343109,1.40183460712433,161.883041381836,535.918212890625,-0.0210553891956806,0.0294707957655191,374.03515625,-295.482238769531,978.201904296875 +InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,18.9342765808105,0.227770626544952,116.57740020752,695.934509277344,-31.6107330322266,15.6746482849121,0.136296153068542,64.4224090576172,5.59797763824463,-171.644287109375,29.607723236084,0.283025085926056,-14.9412841796875,47.2853813171387,0.0,0.863703846931458,408.242492675781,106.834716796875,157.299514770508,7.40885591506958,3.0,0.52180427312851,0.47819572687149,1.0,-0.768285512924194,0.704077839851379,246.638580322266,226.026336669922,-0.0668776854872704,0.033162284642458,-20.6122436523438,-363.1416015625,332.792877197266 +InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,28.9706916809082,0.145919770002365,145.592803955078,741.975341796875,-29.9905014038086,12.6764726638794,0.00443796906620264,2.47773480415344,0.154716908931732,-193.490127563477,40.7893104553223,0.280433714389801,-16.7438087463379,42.6669731140137,0.582071304321289,0.995562016963959,555.826049804688,166.110290527344,220.75749206543,7.07732248306274,4.0,0.46708807349205,0.532911896705627,0.0,-0.62075138092041,0.708230018615723,260.777038574219,297.526733398438,-0.0537171736359596,0.0227053333073854,36.7496871948242,-346.567840576172,395.407501220703 +InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,2.46300005912781,0.405199259519577,107.438430786133,153.213485717773,-28.5764408111572,31.2886753082275,0.204216197133064,75.0364837646484,20.6753559112549,-44.7996215820312,8.85700035095215,1.0,-10.5000267028809,59.8651161193848,75.0364837646484,0.795783817768097,292.399993896484,27.5711421966553,11.4966011047363,11.4966011047363,0.0,0.795783817768097,0.204216197133064,0.0,-0.331825524568558,0.0851539671421051,292.399993896484,75.0364837646484,-0.0777724608778954,0.0851539671421051,-217.363525390625,-121.9248046875,31.2886753082275 +InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,31.1249332427979,0.326492071151733,69.7972717285156,484.878234863281,-15.13512134552,11.9218368530273,0.0773926302790642,39.4179306030273,0.278943717479706,-66.4472351074219,37.7830657958984,0.316086024045944,-7.7086820602417,27.056957244873,0.766156494617462,0.922607362270355,469.906188964844,189.61376953125,180.512939453125,6.07207870483398,2.0,0.269060522317886,0.730939447879791,0.0,-0.256146520376205,0.695856809616089,137.039016723633,372.285095214844,-0.0297160893678665,0.0234071705490351,235.246078491211,-130.46159362793,354.416656494141 +InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,68.7759704589844,0.0711168125271797,551.377563476562,6648.162109375,-72.5931015014648,47.6659393310547,0.213354527950287,257.217895507812,1.03089094161987,-3040.54467773438,110.226028442383,0.0518570058047771,-87.517448425293,120.25904083252,0.127204969525337,0.786645472049713,948.371154785156,902.0673828125,4974.40673828125,57.4655303955078,14.0,0.379359096288681,0.620640873908997,7.0,-2.09195733070374,3.42249393463135,457.351165771484,748.237854003906,-0.0602138042449951,0.0395374670624733,290.886688232422,-2522.04077148438,4126.12109375 +InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,27.0198974609375,0.139476701617241,379.318756103516,2086.33740234375,-59.1302528381348,41.9392471313477,0.189039766788483,177.232040405273,0.40118595957756,-844.111450195312,46.938102722168,0.194359228014946,-55.4368858337402,101.06950378418,0.0,0.810960233211517,760.306396484375,499.659576416016,1111.91015625,39.3196563720703,2.0,0.431545048952103,0.568454921245575,0.0,-0.96033251285553,1.26500296592712,404.590087890625,532.948364257812,-0.063069686293602,0.0447333604097366,128.358261108398,-900.3486328125,1185.98889160156 +InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,26.0255184173584,0.166205540299416,175.540130615234,1085.19848632812,-42.8833656311035,13.5654573440552,0.0330667831003666,19.8803901672363,3.3042311668396,-316.849182128906,43.4944801330566,0.231726557016373,-25.7823104858398,56.4488220214844,0.0,0.966933190822601,581.338989257812,185.924621582031,335.593139648438,8.15581607818604,2.0,0.485635548830032,0.514364421367645,1.0,-0.876570105552673,0.92842561006546,291.973510742188,309.245880126953,-0.0713273137807846,0.0225632395595312,17.2723693847656,-527.010925292969,558.1875 +InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,34.2953834533691,0.177692741155624,307.485443115234,1393.08569335938,-39.9606246948242,20.0724315643311,0.0700971111655235,59.1221237182617,3.3652241230011,-507.869934082031,55.8426170349121,0.101528771221638,-33.7040519714355,60.0330543518066,1.41128087043762,0.929902911186218,784.309509277344,403.891479492188,667.102600097656,16.929723739624,2.0,0.432239830493927,0.567760169506073,1.0,-0.713925242424011,0.937762498855591,364.564758300781,478.866882324219,-0.0473786145448685,0.0237985271960497,114.302139282227,-602.147155761719,790.938537597656 +InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,30.7661056518555,0.256897121667862,67.5117797851562,678.44189453125,-17.3581504821777,19.3099040985107,0.0690577402710915,38.6369094848633,4.55063819885254,-81.8657379150391,39.4378967285156,0.245280534029007,-9.71166038513184,36.6680526733398,0.27024182677269,0.930942237377167,520.85009765625,245.513946533203,297.713684082031,10.8036403656006,2.0,0.215674847364426,0.784325122833252,0.0,-0.26153039932251,0.951083779335022,120.667282104492,438.819732666016,-0.031025119125843,0.0345135852694511,318.152465820312,-146.322860717773,532.119018554688 +InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,28.4317264556885,0.186596125364304,199.969955444336,1211.6474609375,-38.8997993469238,19.4873847961426,0.0818679183721542,54.432918548584,0.892759680747986,-364.412384033203,49.8462753295898,0.155044466257095,-25.8639755249023,58.3871841430664,0.204789444804192,0.918132066726685,610.454162597656,242.104873657227,441.196350097656,12.9569101333618,4.0,0.45234414935112,0.547655880451202,1.0,-0.824322879314423,0.998012840747833,300.757781982422,364.129302978516,-0.0585058741271496,0.0293093137443066,63.3715362548828,-548.081665039062,663.565856933594 +InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,25.929069519043,0.152720645070076,293.881317138672,1623.591796875,-60.3090362548828,28.4283962249756,0.159418359398842,115.020874023438,3.54033875465393,-661.318298339844,46.8309288024902,0.185181498527527,-43.5131683349609,88.737434387207,3.17392110824585,0.840581655502319,606.482421875,226.685668945312,510.108551025391,20.5111808776855,4.0,0.564540863037109,0.435459166765213,1.0,-1.27038073539734,0.979909539222717,407.318054199219,314.185211181641,-0.0835880264639854,0.0394016169011593,-93.1328506469727,-916.583923339844,707.007934570312 +InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,12.641655921936,0.382344335317612,36.1309051513672,272.267028808594,-15.1885480880737,12.4662160873413,0.0644560009241104,21.0533828735352,2.16210627555847,-30.1172504425049,19.0383434295654,0.249167785048485,-4.96106338500977,27.654764175415,1.59854209423065,0.935544013977051,305.578460693359,70.5574645996094,58.8138313293457,4.07186317443848,2.0,0.338658332824707,0.661341667175293,1.0,-0.282291799783707,0.551267504692078,110.616600036621,216.015258789062,-0.0465005114674568,0.0381659530103207,105.398658752441,-92.2054901123047,180.0615234375 +InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,19.9224491119385,,,,,,,,,,14.2235507965088,,,,,,,,,,3.0,,,0.0,,,,,,,,, +InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,5.21282815933228,0.324440598487854,68.9722671508789,139.932357788086,-20.4382591247559,9.99117755889893,0.0,0.0,23.0271263122559,-27.7224788665771,17.5871715545654,0.180951297283173,-7.11548566818237,30.4294376373291,0.887745141983032,1.0,348.145385742188,52.2329330444336,20.994327545166,3.47838234901428,0.0,0.569053709506989,0.430946290493011,0.0,-0.228723496198654,0.173213079571724,198.113418579102,150.031967163086,-0.0587061084806919,0.028698293492198,-48.0814552307129,-79.6290283203125,60.3033332824707 +InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,28.8141403198242,0.198552131652832,131.363555908203,1012.72625732422,-31.7345314025879,14.0397109985352,0.104810059070587,61.8638916015625,1.14787149429321,-225.38899230957,48.7018585205078,0.209912270307541,-18.7312316894531,45.774242401123,0.594131171703339,0.895189940929413,528.383728027344,217.028717041016,372.370269775391,8.28690624237061,4.0,0.377056449651718,0.622943520545959,1.0,-0.646940290927887,1.06882476806641,222.556686401367,367.690948486328,-0.0537647753953934,0.023786136880517,145.13427734375,-381.85498046875,630.871276855469 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,17.2716903686523,0.584441304206848,36.0907859802246,223.034729003906,-14.0229969024658,10.3794937133789,0.00757827935740352,2.82743334770203,1.65246880054474,-21.5748138427734,20.7483081817627,0.10148011893034,-5.23193836212158,24.4024906158447,0.0574454292654991,0.992421746253967,370.269592285156,103.110595703125,61.6387786865234,3.87255811691284,0.0,0.259270310401917,0.740729689598083,0.0,-0.154989928007126,0.442802906036377,96.7329788208008,276.364044189453,-0.0375853888690472,0.0278198234736919,179.631057739258,-57.8262825012207,165.208450317383 +InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,4.53962087631226,0.342811048030853,65.6647491455078,316.949401855469,-36.63818359375,14.6837997436523,0.361416131258011,108.154846191406,9.80192089080811,-69.5478668212891,13.664379119873,0.298995167016983,-10.9640846252441,51.3219833374023,0.0,0.638583838939667,191.098114013672,23.887580871582,25.3001823425293,4.39417028427124,2.0,0.733255624771118,0.266744375228882,2.0,-0.776617050170898,0.282518416643143,219.428909301758,79.8240432739258,-0.12243214994669,0.0490681864321232,-139.604873657227,-232.404937744141,84.5444717407227 +InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,11.786449432373,0.245290100574493,143.559051513672,627.177001953125,-51.4238128662109,12.2758159637451,0.248214825987816,115.665618896484,0.461048513650894,-193.216461181641,29.4535503387451,0.214238375425339,-23.9629802703857,63.6996269226074,0.323400378227234,0.751785159111023,350.324371337891,73.5876159667969,99.041748046875,5.72040748596191,2.0,0.66111558675766,0.33888441324234,1.0,-0.889797031879425,0.456105321645737,308.0732421875,157.916732788086,-0.110353901982307,0.0263435188680887,-150.156509399414,-414.636505126953,212.540512084961 +InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,30.7776908874512,,,,,,,,,,44.8623085021973,,,,,,,,,,3.0,,,0.0,,,,,,,,, +InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,33.2133827209473,0.181991517543793,175.301513671875,1225.77734375,-27.466911315918,21.3636054992676,0.0923363864421844,66.320426940918,2.10426211357117,-299.173278808594,60.2226181030273,0.15588952600956,-19.7280540466309,48.8305168151855,0.411811292171478,0.907663583755493,651.927612304688,340.578735351562,581.238891601562,15.3443670272827,2.0,0.339810490608215,0.660189509391785,0.0,-0.579927802085876,1.12669348716736,244.068206787109,474.179809570312,-0.0382415391504765,0.0297440495342016,230.111618041992,-416.531982421875,809.245361328125 +InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,31.2973823547363,0.1882134526968,210.255355834961,1533.65563964844,-39.4329681396484,28.3348293304443,0.208531528711319,153.370178222656,4.90449666976929,-438.435485839844,53.0266189575195,0.142104625701904,-29.002046585083,67.7677993774414,0.773136794567108,0.791468441486359,582.106994628906,330.671295166016,689.533142089844,20.8396186828613,3.0,0.388694763183594,0.611305236816406,3.0,-0.810526728630066,1.27472579479218,285.876098632812,449.601043701172,-0.0536154918372631,0.0385257750749588,163.72492980957,-596.123901367188,937.531677246094 +InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,15.3048982620239,0.323155164718628,70.7462844848633,470.668090820312,-15.2181625366211,21.3317680358887,0.0586330220103264,27.1256885528564,7.06213712692261,-71.9747009277344,32.655101776123,0.125547036528587,-7.04045486450195,36.5499305725098,1.44422590732574,0.941366970539093,435.509338378906,143.284881591797,145.772842407227,9.86882305145264,2.0,0.330541968345642,0.669458031654358,2.0,-0.336281418800354,0.681082308292389,152.920288085938,309.714721679688,-0.0328945331275463,0.0461092814803123,156.79443359375,-155.575561523438,315.092529296875 +InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,13.5516910552979,0.443858057260513,28.7460403442383,260.908599853516,-8.89732933044434,14.9770002365112,0.0438534989953041,15.5214309692383,6.88931226730347,-21.1903877258301,25.6083087921143,0.160715565085411,-3.14910531044006,23.8743305206299,3.74023604393005,0.956146478652954,338.416839599609,96.5262603759766,71.1551513671875,5.30093383789062,1.0,0.229468435049057,0.770531535148621,1.0,-0.169154614210129,0.56800389289856,81.2176666259766,272.720611572266,-0.0251380819827318,0.0423152893781662,191.502944946289,-59.8702926635742,201.038314819336 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,13.1816558837891,,,,,,,,,,40.3363456726074,,,,,,,,,,1.0,,,0.0,,,,,,,,, +InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,19.44407081604,0.22805443406105,97.5143661499023,628.2744140625,-30.2405986785889,13.3844432830811,0.179052472114563,81.4758377075195,0.428652256727219,-134.638565063477,34.6139297485352,0.200327754020691,-13.760648727417,43.6250419616699,0.674104034900665,0.820947527885437,373.563049316406,109.546028137207,151.250732421875,6.09044218063354,4.0,0.470946490764618,0.529053509235382,0.0,-0.65023809671402,0.730466723442078,214.298980712891,240.73991394043,-0.06645717471838,0.0294138453900814,26.4409446716309,-295.883636474609,332.390777587891 +InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,19.6981048583984,0.211505696177483,84.9499664306641,561.065673828125,-13.2492046356201,17.7726383209229,0.0800090730190277,41.9111709594727,1.9373300075531,-90.9884796142578,37.94189453125,0.191964387893677,-6.94033336639404,31.021842956543,1.51529228687286,0.91999089717865,481.919036865234,189.448120117188,202.914672851562,9.30984497070312,3.0,0.309586614370346,0.690413415431976,1.0,-0.331592977046967,0.739490151405334,162.170806884766,361.659393310547,-0.0252929367125034,0.0339282415807247,199.488586425781,-173.698425292969,387.367279052734 +InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,13.1328630447388,0.273010402917862,92.4157409667969,513.588806152344,-34.2573738098145,14.5742378234863,0.240548580884933,101.539909362793,1.72605586051941,-112.441734313965,26.4271373748779,0.236988395452499,-14.4606580734253,48.8316116333008,0.491895735263824,0.759451448917389,320.578186035156,85.767951965332,104.353408813477,6.15204954147339,2.0,0.51865428686142,0.481345683336258,1.0,-0.631043910980225,0.585650742053986,218.933364868164,203.184722900391,-0.0811558961868286,0.0345264449715614,-15.7486400604248,-266.375061035156,247.213775634766 +InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,31.4915542602539,0.186584338545799,143.448104858398,1099.05065917969,-29.2903995513916,26.6641082763672,0.148182794451714,101.108383178711,0.329721748828888,-231.059127807617,52.7684478759766,0.10095376521349,-19.9854850769043,55.9545097351074,1.97476267814636,0.851817190647125,581.213623046875,322.115203857422,518.847290039062,18.1935081481934,4.0,0.308117270469666,0.691882729530334,0.0,-0.496300131082535,1.1144505739212,210.235198974609,472.086791992188,-0.0429275333881378,0.0390784814953804,261.851593017578,-338.636505126953,760.414123535156 +InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,32.0377616882324,0.164218008518219,202.665237426758,1231.97009277344,-27.5272235870361,21.0602550506592,0.0381183736026287,28.9000434875488,1.590092420578,-329.317840576172,57.6602401733398,0.201191753149033,-20.8701972961426,48.5874786376953,1.01868069171906,0.961881637573242,729.265686035156,372.149993896484,604.719604492188,15.9671630859375,3.0,0.352574557065964,0.647425413131714,0.0,-0.572910785675049,1.05202436447144,267.309936523438,490.855743408203,-0.0363076627254486,0.0277779065072536,223.545806884766,-434.361328125,797.608764648438 +InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,5.21282815933228,0.476484477519989,69.6534118652344,133.230911254883,-25.7107830047607,11.0389394760132,0.0,0.0,36.4689674377441,-24.6905879974365,12.3071718215942,0.231378927826881,-9.66342830657959,36.7497215270996,11.5423889160156,1.0,375.851196289062,71.610725402832,25.3844108581543,4.14899873733521,0.0,0.493072152137756,0.506927847862244,0.0,-0.174783125519753,0.179694667458534,185.321762084961,190.529449462891,-0.0684068128466606,0.029370503500104,5.20768070220947,-65.6924514770508,67.538459777832 +InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,16.1816558837891,0.230439200997353,106.913948059082,546.207092285156,-35.4461708068848,12.2424793243408,0.194385096430779,87.8145523071289,7.92767715454102,-129.267150878906,33.3183441162109,0.273214757442474,-16.0130062103271,47.6886520385742,0.0,0.80561488866806,363.941009521484,97.1691360473633,117.484931945801,5.53060817718506,3.0,0.523874640464783,0.476125359535217,0.0,-0.633404552936554,0.575672030448914,236.663269042969,215.09228515625,-0.0784631669521332,0.0270997863262892,-21.5709934234619,-286.14404296875,260.063049316406 +InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,55.077522277832,0.13060274720192,117.53759765625,2291.47412109375,-42.9961318969727,27.5941715240479,0.210703894495964,162.775131225586,5.20346593856812,-348.639221191406,77.724479675293,0.0881723538041115,-33.2158126831055,70.5903015136719,0.346612691879272,0.789296090602875,609.755126953125,479.265380859375,1421.59387207031,21.3173332214355,6.0,0.196945384144783,0.803054630756378,3.0,-0.58417809009552,2.38201522827148,152.146270751953,620.383972167969,-0.0556562431156635,0.0357192121446133,468.237701416016,-451.295257568359,1840.17883300781 +InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,9.9192419052124,0.13970097899437,233.038146972656,651.984375,-62.8149490356445,7.93615007400513,0.00208381307311356,1.13215148448944,7.50432395935059,-279.65234375,39.0407562255859,0.191200703382492,-34.1278381347656,70.7510986328125,0.216468155384064,0.997916162014008,542.175415039062,62.1449508666992,74.5756912231445,4.31177043914795,0.0,0.789469838142395,0.210530176758766,0.0,-0.947386026382446,0.252642154693604,428.924926757812,114.382637023926,-0.115615822374821,0.014607104472816,-314.542266845703,-514.721984863281,137.262390136719 +InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,25.3321056365967,0.164231076836586,154.531646728516,1314.14111328125,-37.7795181274414,31.6587009429932,0.191429823637009,126.875633239746,4.58824920654297,-306.401428222656,45.0078964233398,0.141639798879623,-25.0394630432129,69.4382171630859,1.22050034999847,0.808570146560669,535.903198242188,284.744110107422,564.583435058594,20.9827156066895,6.0,0.351787328720093,0.648212671279907,3.0,-0.69751501083374,1.28525972366333,233.157180786133,429.621643066406,-0.0570016987621784,0.0477666147053242,196.464447021484,-462.298187255859,851.842895507812 +InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,,,,,,,,,,14.5200004577637,,,,,,,,,,0.0,,,0.0,,,,,,,,, +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,11.6196556091309,0.330432623624802,45.7103385925293,384.015960693359,-26.9386653900146,17.9340553283691,0.30868011713028,108.681968688965,11.4335708618164,-49.8557090759277,21.8203449249268,0.268591731786728,-9.48472881317139,44.8727226257324,1.82451915740967,0.69131988286972,243.404083251953,78.2542495727539,85.350959777832,6.31433057785034,2.0,0.368737071752548,0.631262958049774,1.0,-0.402177006006241,0.688510775566101,129.827178955078,222.258880615234,-0.0765115991234779,0.0509365685284138,92.4317016601562,-141.600921630859,242.4150390625 +InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,30.7508983612061,0.176493629813194,237.134613037109,1113.41906738281,-45.8609352111816,27.4809532165527,0.143287569284439,99.3588409423828,1.02537298202515,-380.763793945312,43.8331031799316,0.285794585943222,-31.8010082244873,73.3418884277344,7.78800392150879,0.856712400913239,594.063720703125,243.700271606445,391.306182861328,19.0559139251709,4.0,0.493172645568848,0.506827354431152,0.0,-0.791880488395691,0.81380569934845,341.97705078125,351.445526123047,-0.0661370605230331,0.0396308898925781,9.46848201751709,-549.107849121094,564.311279296875 +InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,5.03999996185303,0.0877137333154678,224.266525268555,853.66650390625,-70.9697036743164,0.0,0.0,0.0,3.34200167655945,-404.269012451172,43.7599983215332,0.126115366816521,-33.6089706420898,70.9697036743164,0.0,1.0,473.56787109375,0.0,0.0,0.0,0.0,1.0,0.0,0.0,-1.80262756347656,0.0,473.56787109375,0.0,-0.149861738085747,0.0,-473.56787109375,-853.66650390625,0.0 +InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,47.5517959594727,0.131339818239212,79.7107772827148,1603.69250488281,-27.8222103118896,26.2236270904541,0.149816006422043,99.9217681884766,1.94501268863678,-191.662094116211,57.150203704834,0.122472636401653,-18.5563907623291,54.0458374023438,0.161923483014107,0.85018402338028,567.041442871094,365.129180908203,877.941833496094,17.4901962280273,8.0,0.179189786314964,0.820810198783875,2.0,-0.430856287479401,1.97361278533936,119.513000488281,547.450256347656,-0.0417147576808929,0.0393179506063461,427.937225341797,-287.365295410156,1316.3271484375 +InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,37.2121391296387,0.123650789260864,161.727096557617,1772.982421875,-49.6269950866699,27.2995166778564,0.166336014866829,103.484260559082,2.6974184513092,-460.892059326172,52.565860748291,0.101201929152012,-30.874927520752,76.926513671875,0.264522135257721,0.833664000034332,518.655517578125,225.330841064453,642.15087890625,16.9841156005859,9.0,0.417836904525757,0.582163095474243,4.0,-1.19075727462769,1.65905618667603,259.952972412109,362.186828613281,-0.0797682330012321,0.0438800379633904,102.233848571777,-740.817504882812,1032.16491699219 +InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,27.676139831543,0.182858094573021,102.26847076416,1044.38537597656,-27.5001049041748,20.38254737854,0.148853093385696,90.2127532958984,2.4267373085022,-176.235122680664,46.1018600463867,0.170403689146042,-16.6665000915527,47.8826522827148,1.6666384935379,0.851146876811981,515.839477539062,265.030853271484,456.716979980469,12.3528890609741,5.0,0.278433591127396,0.721566379070282,1.0,-0.47981333732605,1.24344623088837,168.745300292969,437.306945800781,-0.0453757978975773,0.0336316674947739,268.561645507812,-290.791961669922,753.593383789062 +InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,19.0188980102539,0.230252236127853,181.34619140625,1004.44104003906,-37.6490516662598,24.4235858917236,0.138078927993774,86.0915679931641,3.96062254905701,-292.145812988281,44.261100769043,0.188046604394913,-23.4740085601807,62.072639465332,2.43649053573608,0.861921072006226,537.403747558594,207.40022277832,334.118438720703,15.227991104126,3.0,0.466489672660828,0.533510327339172,1.0,-0.75150740146637,0.859476625919342,290.854125976562,332.641174316406,-0.0603838600218296,0.0391720421612263,41.7870597839355,-468.561370849609,535.879638671875 +InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,35.4093475341797,0.296367108821869,51.8437385559082,578.645812988281,-8.32869529724121,12.4509878158569,0.00914398953318596,4.87593173980713,0.548612952232361,-56.2583808898926,43.7766532897949,0.202039510011673,-4.44118547439575,20.7796840667725,0.133560210466385,0.990855991840363,528.363037109375,232.500091552734,252.298126220703,6.63935232162476,2.0,0.182327643036842,0.817672371864319,0.0,-0.197853356599808,0.887299478054047,97.2242126464844,436.014801025391,-0.0156190665438771,0.0233497321605682,338.790588378906,-105.503128051758,473.142669677734 +InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,7.51724195480347,0.459915101528168,37.1665458679199,214.088897705078,-24.3380088806152,12.2082710266113,0.343487769365311,103.126564025879,13.55628490448,-26.502513885498,12.6447582244873,0.400638192892075,-7.30708789825439,36.5462799072266,1.7387353181839,0.656512200832367,197.107025146484,52.9736633300781,37.7741661071777,3.66533327102661,2.0,0.412319272756577,0.587680757045746,1.0,-0.29401433467865,0.419060111045837,123.792091369629,176.441497802734,-0.0810635760426521,0.0406625755131245,52.6494026184082,-88.2729797363281,125.815925598145 +InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,6.28882789611816,0.278557449579239,56.7652130126953,380.493469238281,-51.3182563781738,23.1263675689697,0.805665493011475,260.230865478516,7.9567985534668,-66.8690948486328,12.91517162323,0.240680664777756,-16.575855255127,74.4446258544922,3.1638765335083,0.194334506988525,62.770263671875,47.5645217895508,56.0307350158691,7.4698429107666,4.0,0.544094264507294,0.455905705690384,2.0,-0.640939950942993,0.537054300308228,175.743072509766,147.258071899414,-0.158879488706589,0.0715984106063843,-28.4850082397461,-207.024322509766,173.469146728516 +InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,33.2229347229004,0.285534173250198,100.713859558105,669.961547851562,-11.9211053848267,14.2973022460938,0.00722192879766226,4.29887676239014,0.146370410919189,-113.354118347168,47.7230682373047,0.198510691523552,-7.09607696533203,26.2184066772461,0.174969911575317,0.992778062820435,590.954406738281,253.612640380859,285.442718505859,8.51051616668701,1.0,0.284240275621414,0.715759754180908,0.0,-0.319914311170578,0.805592358112335,169.194961547852,426.058349609375,-0.0200269445776939,0.0240188539028168,256.863403320312,-190.430053710938,479.531524658203 +InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,16.0432777404785,0.259276390075684,86.984489440918,451.368621826172,-22.100025177002,14.0043973922729,0.10863795876503,48.7167167663574,6.97778272628784,-87.5541534423828,28.3567237854004,0.276717275381088,-9.91035461425781,36.1044235229492,1.45329833030701,0.891362071037292,399.715118408203,114.10661315918,114.853904724121,6.2800178527832,3.0,0.432562589645386,0.567437410354614,1.0,-0.435395479202271,0.571153581142426,193.974838256836,254.457000732422,-0.0492829084396362,0.0312297139316797,60.4821624755859,-195.245193481445,256.123443603516 +InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,15.7584838867188,0.190349236130714,69.8881607055664,753.7685546875,-37.2046318054199,26.016300201416,0.294835090637207,134.715423583984,3.21237993240356,-115.293151855469,28.6815166473389,0.114171490073204,-16.9994602203369,63.2209320068359,2.75049519538879,0.705164909362793,322.202423095703,138.885757446289,229.117156982422,11.8873119354248,6.0,0.334755212068558,0.66524475812912,4.0,-0.552239239215851,1.09744143486023,152.955642700195,303.962219238281,-0.0814252123236656,0.0569386817514896,151.006576538086,-252.32795715332,501.440582275391 +InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,32.3935203552246,0.136571735143661,227.339157104492,1631.75646972656,-61.6133842468262,35.579517364502,0.297718703746796,210.456420898438,2.20918369293213,-524.775451660156,48.9844818115234,0.187957257032394,-43.5543098449707,97.1929016113281,5.51496505737305,0.702281296253204,496.440460205078,272.364044189453,628.708068847656,25.151050567627,4.0,0.454948365688324,0.545051634311676,0.0,-1.0501743555069,1.25816309452057,321.601593017578,385.295288085938,-0.0871603563427925,0.0503319762647152,63.6937141418457,-742.364929199219,889.391540527344 +InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,22.5016555786133,0.124273128807545,316.858612060547,1726.38916015625,-80.4632415771484,27.2945919036865,0.17296539247036,118.479072570801,2.18876719474792,-798.586181640625,42.2583427429199,0.187083646655083,-55.116283416748,107.757835388184,1.68268918991089,0.827034592628479,566.508056640625,152.348754882812,383.968139648438,18.6964435577393,5.0,0.675306141376495,0.324693858623505,2.0,-1.7019898891449,0.818333566188812,462.576019287109,222.411117553711,-0.117466792464256,0.0398468673229218,-240.164901733398,-1165.84118652344,560.547973632812 +InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,18.31907081604,0.184472918510437,197.072280883789,916.631713867188,-52.9646072387695,21.2448844909668,0.108138114213943,65.8461608886719,7.07131767272949,-296.666656494141,35.7209281921387,0.276807904243469,-32.2505722045898,74.2094955444336,0.0,0.891861855983734,543.061828613281,173.696670532227,261.477722167969,12.9361791610718,2.0,0.531523168087006,0.468476861715317,0.0,-0.8001389503479,0.705230951309204,323.648681640625,285.259307861328,-0.0869829431176186,0.0348901376128197,-38.3893966674805,-487.210998535156,429.420745849609 +InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,13.262035369873,0.3162781894207,77.0728378295898,399.512451171875,-37.7556037902832,17.7708950042725,0.194534838199615,71.5217437744141,11.7994890213013,-83.7511825561523,22.059965133667,0.262807488441467,-13.8810434341431,55.526496887207,0.369884043931961,0.805465161800385,296.133453369141,58.0975074768066,63.1316413879395,6.53356218338013,4.0,0.5701904296875,0.4298095703125,1.0,-0.619597315788269,0.467052459716797,209.633483886719,158.021713256836,-0.102692969143391,0.0483357645571232,-51.6117630004883,-227.79817199707,171.714263916016 +InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,11.9388628005981,0.124397866427898,262.637084960938,677.854797363281,-40.7452239990234,15.7860927581787,0.0,0.0,8.82912158966064,-275.322296142578,41.5411376953125,0.265073329210281,-26.3468112945557,56.5313148498535,0.0,1.0,646.623291015625,155.484619140625,162.994430541992,10.2076559066772,0.0,0.628135502338409,0.371864497661591,0.0,-0.658474028110504,0.389825314283371,406.167053222656,240.456253051758,-0.0630123019218445,0.0244131200015545,-165.710800170898,-425.78466796875,252.07014465332 +InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.24682807922363,,,,,,,,,,13.0711717605591,,,,,,,,,,1.0,,,0.0,,,,,,,,, +InChI%3D1S%2FCBrN%2Fc2-1-3,1.95000004768372,1.0,22.4361610412598,68.8821640014648,-18.8719444274902,17.1267623901367,0.521790266036987,149.319076538086,78.4023742675781,-5.40052509307861,5.90999984741211,0.996429562568665,-5.40052509307861,35.998706817627,70.6635055541992,0.478209733963013,136.847778320312,59.4553108215332,14.3112678527832,4.9011116027832,1.0,0.27397432923317,0.726025700569153,0.0,-0.0659473463892937,0.174758955836296,78.4023742675781,207.76448059082,-0.0659473463892937,0.0598488673567772,129.362106323242,-18.8719444274902,50.0102233886719 +InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,30.9557609558105,0.180568277835846,126.539894104004,1182.39453125,-22.896505355835,25.9286422729492,0.0979439839720726,65.8164291381836,2.5814745426178,-222.655456542969,54.0422401428223,0.158657923340797,-15.3860015869141,48.8251495361328,0.478999435901642,0.902056038379669,606.163879394531,325.017669677734,571.890441894531,17.4235363006592,4.0,0.280229836702347,0.719770193099976,0.0,-0.493083238601685,1.2664840221405,188.308929443359,483.67138671875,-0.0340731777250767,0.0385854169726372,295.362457275391,-331.342224121094,851.052368164062 +InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,17.9776554107666,0.198216676712036,208.412399291992,676.898742675781,-41.5990943908691,24.4437103271484,0.0942644998431206,55.421516418457,3.31360673904419,-239.947937011719,36.1203422546387,0.262347221374512,-24.457612991333,66.0428009033203,10.1539974212646,0.905735492706299,532.514709472656,137.256607055664,158.025344848633,14.3713426589966,2.0,0.602924764156342,0.397075265645981,0.0,-0.694155216217041,0.457157969474792,354.481292724609,233.454925537109,-0.0707544311881065,0.0415754429996014,-121.026374816895,-408.118988037109,268.779724121094 +InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,25.2584495544434,0.195450514554977,131.390823364258,691.553955078125,-40.0711822509766,11.7369756698608,0.163984954357147,77.3136215209961,4.18578910827637,-192.725463867188,29.0055503845215,0.310289740562439,-18.8922710418701,51.8081550598145,1.01420485973358,0.836015045642853,394.154174804688,90.8910446166992,133.319961547852,5.53360557556152,4.0,0.591100037097931,0.408899962902069,0.0,-0.867031872272491,0.599778831005096,278.684631347656,192.783157348633,-0.0849924013018608,0.024894542992115,-85.9014739990234,-408.777587890625,282.776397705078 +InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,21.5501041412354,0.240300014615059,67.1066970825195,810.875793457031,-22.8800849914551,25.6544036865234,0.190473020076752,110.279998779297,1.30710315704346,-93.9846572875977,34.6278953552246,0.202323764562607,-13.2471027374268,48.5344886779785,2.06155037879944,0.809526979923248,468.699615478516,268.110687255859,375.495910644531,14.8533763885498,2.0,0.200188606977463,0.79981142282486,1.0,-0.280369281768799,1.12015640735626,115.905120849609,463.074493408203,-0.0395179465413094,0.0443096868693829,347.169372558594,-162.328094482422,648.547729492188 +InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,23.1924839019775,0.217186108231544,69.6836700439453,529.53955078125,-25.6678295135498,13.5159778594971,0.0813449993729591,34.2052917480469,6.40169620513916,-87.7540054321289,33.1075172424316,0.231139644980431,-10.79323387146,39.1838073730469,0.0464733839035034,0.918654978275299,386.291290283203,107.133697509766,134.915557861328,5.68342256546021,5.0,0.394099682569504,0.605900347232819,1.0,-0.496297419071198,0.763022124767303,165.717559814453,254.779006958008,-0.061041709035635,0.0321428962051868,89.0614471435547,-208.691360473633,320.848175048828 +InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,31.8441047668457,0.191894248127937,151.191864013672,1057.9638671875,-36.274227142334,20.1676826477051,0.155631497502327,98.2484130859375,1.75970757007599,-253.379364013672,47.0398941040039,0.20893207192421,-22.8995113372803,56.4419097900391,1.34040892124176,0.844368517398834,533.040344238281,247.333618164062,414.501373291016,12.7316312789917,4.0,0.379378169775009,0.620621860027313,0.0,-0.635792076587677,1.04008746147156,239.497161865234,391.791595458984,-0.0574605911970139,0.0319468416273594,152.294418334961,-401.368408203125,656.595520019531 +InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,24.8245182037354,0.248495995998383,63.9238891601562,804.278625488281,-20.3294849395752,24.7011890411377,0.130306974053383,77.6584854125977,6.46827220916748,-86.2677459716797,35.2774810791016,0.163386583328247,-12.1156749725342,45.0306739807129,4.69155073165894,0.869693040847778,518.307189941406,291.251190185547,393.0546875,14.7210607528687,5.0,0.179978534579277,0.820021450519562,2.0,-0.242887958884239,1.10665059089661,107.261024475098,488.704650878906,-0.0341118387877941,0.0414473339915276,381.443634033203,-144.752883911133,659.525756835938 +InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,28.6645545959473,0.0996971055865288,231.622116088867,2883.44189453125,-78.5964431762695,42.8139190673828,0.437845766544342,324.808776855469,1.52752208709717,-900.294494628906,64.9874496459961,0.0563883185386658,-58.3055000305176,121.410362243652,1.29108500480652,0.562154233455658,417.024993896484,318.695220947266,1238.73999023438,31.7608089447021,10.0,0.420888245105743,0.579111754894257,7.0,-1.63595521450043,2.25095582008362,312.229125976562,429.604644775391,-0.105948865413666,0.0577136278152466,117.375518798828,-1213.60681152344,1669.8349609375 +InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,17.4913120269775,0.288807719945908,83.4269104003906,625.016418457031,-29.5761337280273,26.7286224365234,0.261813402175903,131.131896972656,10.1906709671021,-104.107292175293,38.6726875305176,0.174523904919624,-14.8135061264038,56.3047561645508,3.79133152961731,0.738186597824097,369.728210449219,167.433929443359,208.938507080078,13.387300491333,0.0,0.332562506198883,0.667437493801117,2.0,-0.415000170469284,0.832886099815369,166.567291259766,334.292816162109,-0.059050690382719,0.05336544662714,167.725524902344,-207.857025146484,417.159393310547 +InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,19.9840698242188,0.20137482881546,95.9882049560547,776.958679199219,-36.0445671081543,29.4999122619629,0.218918606638908,105.456237792969,4.76572370529175,-154.819686889648,29.05592918396,0.182601541280746,-17.3631858825684,65.5444793701172,1.40118765830994,0.78108137845993,376.258117675781,136.060516357422,219.452453613281,14.2105312347412,6.0,0.413655400276184,0.586344599723816,2.0,-0.667186141014099,0.94571715593338,199.263732910156,282.450622558594,-0.0748256072402,0.0612394325435162,83.1868743896484,-321.393127441406,455.565521240234 +InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,36.5841064453125,,,,,,,,,,47.9558944702148,,,,,,,,,,3.0,,,0.0,,,,,,,,, +InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,29.7903118133545,0.150472268462181,219.672653198242,1415.85180664062,-54.2620582580566,21.9464149475098,0.191402241587639,137.345458984375,2.89256358146667,-433.4375,45.9476890563965,0.210989639163017,-38.9370956420898,76.2084732055664,0.0,0.8085977435112,580.2294921875,295.2412109375,582.542297363281,15.748197555542,3.0,0.426620185375214,0.573379814624786,1.0,-0.841767013072968,1.13133931159973,306.131988525391,411.442993164062,-0.0756186619400978,0.0305841397494078,105.311019897461,-604.030944824219,811.82080078125 +InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,18.4396553039551,0.352631628513336,44.4507522583008,314.349304199219,-20.5618553161621,16.4145488739014,0.208588048815727,74.5016403198242,6.12595415115356,-39.1214752197266,18.0883445739746,0.352215349674225,-7.34410238265991,36.9764022827148,1.9402951002121,0.791411936283112,282.669555664062,83.1205062866211,73.1550445556641,5.86280345916748,3.0,0.348438590764999,0.651561379432678,1.0,-0.306663691997528,0.573444604873657,124.45223236084,232.718963623047,-0.0575686283409595,0.045957088470459,108.266731262207,-109.531440734863,204.817886352539 +InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,18.8016567230225,0.185113176703453,69.3846893310547,671.454467773438,-53.6598701477051,29.4830265045166,0.763270199298859,286.929748535156,6.62666940689087,-123.931854248047,19.3543434143066,0.181984648108482,-20.1719017028809,83.1428985595703,0.360908210277557,0.236729770898819,88.991828918457,71.9323348999023,128.482345581055,11.0833053588867,6.0,0.490986049175262,0.509013950824738,4.0,-0.876977503299713,0.909178137779236,184.572250366211,191.349319458008,-0.142742201685905,0.0784286633133888,6.77707004547119,-329.674774169922,341.779663085938 +InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,47.8105545043945,,,,,,,,,,55.3830337524414,,,,,,,,,,0.0,,,0.0,,,,,,,,, +InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,27.0609321594238,0.160559579730034,331.417602539062,1485.94702148438,-54.4104766845703,18.01584815979,0.151689633727074,116.78978729248,1.8061591386795,-639.631652832031,59.2550659179688,0.138510793447495,-41.8920402526855,72.4263229370117,0.0261358674615622,0.848310351371765,653.136169433594,261.368377685547,504.437561035156,13.8708686828613,3.0,0.55908477306366,0.440915256738663,0.0,-1.07902634143829,0.850960671901703,430.453857421875,339.472106933594,-0.0706697553396225,0.023399455472827,-90.9817657470703,-830.770324707031,655.176696777344 +InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,9.23403453826904,0.159170120954514,114.728706359863,315.05224609375,-33.7856712341309,5.33797597885132,0.0,0.0,7.18478012084961,-91.3337097167969,23.7659645080566,0.168065756559372,-13.3707618713379,39.123649597168,0.539115011692047,1.0,395.75244140625,41.8912773132324,33.3489837646484,2.1125168800354,0.0,0.732529163360596,0.267470836639404,0.0,-0.583154916763306,0.212929308414459,289.900207519531,105.852233886719,-0.0853707268834114,0.0134881697595119,-184.047958374023,-230.784973144531,84.2672882080078 +InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,23.1293125152588,0.260456949472427,115.998443603516,564.141357421875,-20.8206195831299,14.1846332550049,0.0444417148828506,24.4186668395996,4.52468633651733,-119.099220275879,38.7706871032715,0.254628509283066,-11.4399681091309,35.0052528381348,0.856826364994049,0.955558300018311,525.035095214844,185.901000976562,190.870361328125,7.79379987716675,2.0,0.384228736162186,0.615771293640137,0.0,-0.394499629735947,0.632231593132019,211.115921020508,338.337860107422,-0.0378933064639568,0.0258158799260855,127.22191619873,-216.759307861328,347.382019042969 +InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,33.0725173950195,0.171221300959587,126.766639709473,1145.53662109375,-32.1810531616211,17.138542175293,0.110051445662975,67.122444152832,1.40434217453003,-238.090423583984,51.893482208252,0.128920406103134,-19.6278285980225,49.3195953369141,0.291914850473404,0.889948546886444,542.796325683594,245.234268188477,460.593841552734,10.4531183242798,5.0,0.340769708156586,0.659230291843414,0.0,-0.640026450157166,1.238152384758,207.841842651367,402.076934814453,-0.0527628511190414,0.028099711984396,194.235092163086,-390.364166259766,755.172424316406 +InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,8.2048282623291,0.266473144292831,72.4459991455078,353.399505615234,-36.1765823364258,21.7382297515869,0.479390829801559,174.013809204102,13.2956695556641,-70.5320281982422,19.1531715393066,0.309746861457825,-13.1317176818848,57.9148139953613,3.08793520927429,0.520609200000763,188.975631713867,59.3153343200684,57.7482643127441,7.89074802398682,3.0,0.549827456474304,0.450172543525696,0.0,-0.535301387310028,0.438279300928116,199.581558227539,163.40788269043,-0.0996629074215889,0.0598866753280163,-36.1736793518066,-194.308746337891,159.090759277344 +InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,31.3837604522705,0.175758108496666,47.4570503234863,846.802185058594,-11.8673000335693,19.0919628143311,0.040723130106926,21.3235607147217,0.310590237379074,-76.7474899291992,41.336238861084,0.0939654260873795,-6.2139892578125,30.959264755249,0.596927344799042,0.959276854991913,502.299224853516,226.723785400391,366.657440185547,9.99698734283447,5.0,0.173086687922478,0.826913297176361,4.0,-0.279915601015091,1.33728325366974,90.6321334838867,432.990661621094,-0.0226638354361057,0.0364612899720669,342.358520507812,-146.570190429688,700.232055664062 +InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,34.1209335327148,0.200762391090393,112.856605529785,940.486755371094,-25.0914039611816,29.0424156188965,0.126095622777939,80.2711639404297,2.22410178184509,-166.732452392578,43.1050682067871,0.265532582998276,-15.9729251861572,54.1338195800781,5.37325763702393,0.873904347419739,556.318420410156,292.3896484375,431.971588134766,18.4880981445312,3.0,0.278488963842392,0.72151106595993,1.0,-0.411434888839722,1.06594836711884,177.283157348633,459.306396484375,-0.03941535577178,0.0456218831241131,282.023254394531,-261.915161132812,678.571594238281 +InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.0264139175415,0.398324877023697,50.8782730102539,79.5407104492188,-18.0858840942383,10.4713592529297,0.0,0.0,28.8183193206787,-14.064793586731,9.21358585357666,0.589040040969849,-5.20389080047607,28.557243347168,23.1741695404053,1.0,287.732177734375,31.9115390777588,8.82162857055664,3.01294708251953,0.0,0.614547491073608,0.385452479124069,0.0,-0.169885560870171,0.10655452311039,176.825103759766,110.907089233398,-0.0628566592931747,0.0363927260041237,-65.9180068969727,-48.8815460205078,30.6591644287109 +InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,37.3585548400879,0.116360925137997,214.259857177734,2475.48168945312,-52.785457611084,39.5920143127441,0.252702087163925,193.842895507812,2.02143454551697,-691.447937011719,61.9814453125,0.0887908041477203,-40.4907073974609,92.3774719238281,0.904721736907959,0.747297883033752,573.23779296875,374.152954101562,1207.44641113281,30.370267868042,10.0,0.36413186788559,0.63586813211441,3.0,-1.17510688304901,2.0520396232605,279.318542480469,487.762176513672,-0.0688134357333183,0.0516138821840286,208.443649291992,-901.401794433594,1574.07995605469 +InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,26.3548622131348,0.105015479028225,337.897552490234,2363.35620117188,-79.3540496826172,30.7238883972168,0.334427773952484,241.148818969727,2.44940090179443,-1107.46862792969,47.9651374816895,0.160280674695969,-57.220531463623,110.077934265137,0.0302436668425798,0.665572226047516,479.930114746094,182.057266235352,596.69775390625,22.1543483734131,5.0,0.649859488010406,0.350140541791916,2.0,-2.12993240356445,1.14759540557861,468.599975585938,252.478973388672,-0.110049046576023,0.0426082164049149,-216.121002197266,-1535.84948730469,827.5068359375 +InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,27.8389339447021,0.199832320213318,163.86296081543,1228.53588867188,-21.694803237915,29.2770919799805,0.0632418766617775,45.2935447692871,3.16988563537598,-281.084594726562,51.3750686645508,0.0975745990872383,-15.5377187728882,50.9718933105469,0.589169204235077,0.936758100986481,670.901916503906,349.072967529297,598.787170410156,20.9681205749512,1.0,0.319460868835449,0.680539131164551,0.0,-0.547991633415222,1.16737222671509,228.796432495117,487.399017333984,-0.030291736125946,0.0408786348998547,258.602600097656,-392.469146728516,836.066711425781 +InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,30.506519317627,0.137586772441864,193.171691894531,2099.88818359375,-45.7278785705566,36.6102409362793,0.172549799084663,140.254806518555,6.06947040557861,-499.041137695312,57.3654823303223,0.114425502717495,-37.1693000793457,82.3381195068359,0.0863646641373634,0.827450215816498,672.581909179688,467.531829833984,1207.82507324219,29.7581481933594,6.0,0.292372733354568,0.707627296447754,0.0,-0.755317807197571,1.82808935642242,237.651275634766,575.185424804688,-0.0562571510672569,0.0450400933623314,337.534149169922,-613.950012207031,1485.93823242188 +InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,25.7048625946045,0.17981643974781,196.264450073242,946.411682128906,-50.5051689147949,17.519157409668,0.131393551826477,78.0586853027344,2.60145163536072,-312.66162109375,39.1591377258301,0.287738502025604,-30.004264831543,68.0243301391602,1.38432323932648,0.868606448173523,516.024353027344,156.670227050781,249.585525512695,10.4078340530396,4.0,0.556092858314514,0.443907141685486,0.0,-0.885890901088715,0.707172036170959,330.365325927734,263.717712402344,-0.0850136503577232,0.0294894073158503,-66.6476211547852,-526.292785644531,420.118927001953 +InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,22.6656913757324,0.217999920248985,83.1749801635742,756.888366699219,-32.2186012268066,19.0453681945801,0.236625880002975,120.46085357666,7.17069053649902,-123.663299560547,29.5943088531494,0.204176470637321,-16.4017581939697,51.2639694213867,1.5410578250885,0.763374149799347,388.616424560547,175.984680175781,261.6513671875,9.69556331634521,4.0,0.320941060781479,0.679058909416199,1.0,-0.477170348167419,1.00961458683014,163.383804321289,345.693450927734,-0.0632882341742516,0.0374115481972694,182.309661865234,-242.916564941406,513.971801757812 +InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,5.71320676803589,0.0970427170395851,363.399475097656,1078.23742675781,-83.3991088867188,13.0719757080078,0.0196070689707994,12.7996015548706,5.79819583892822,-600.226135253906,42.2467918395996,0.136416077613831,-54.4433898925781,96.471076965332,0.0,0.980392932891846,640.005859375,62.7554817199707,103.653099060059,8.53345680236816,0.0,0.852740228176117,0.147259771823883,0.0,-1.40846920013428,0.243228659033775,556.673461914062,96.1319808959961,-0.127754911780357,0.0200243052095175,-460.541473388672,-919.456420898438,158.780990600586 +InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,14.7588634490967,0.236001685261726,56.5532112121582,319.387603759766,-15.1269693374634,13.9894304275513,0.0148448869585991,5.44869995117188,1.28590226173401,-49.2106742858887,28.0411376953125,0.192812129855156,-5.55223608016968,29.1163997650146,1.3764556646347,0.98515510559082,361.593475341797,78.1667556762695,68.0180435180664,5.13471126556396,3.0,0.419783443212509,0.580216526985168,1.0,-0.365281224250793,0.504884660243988,154.078231811523,212.963958740234,-0.0412131622433662,0.038113959133625,58.8857192993164,-134.073623657227,185.31396484375 +InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,16.58127784729,0.209595710039139,56.249137878418,656.535400390625,-24.5736999511719,23.066951751709,0.198564171791077,83.9098052978516,6.85246706008911,-87.3900909423828,28.0787239074707,0.1807641685009,-10.3844232559204,47.6406517028809,1.15401232242584,0.801435828208923,338.673004150391,122.327102661133,190.050491333008,9.74769687652588,5.0,0.314986675977707,0.685013294219971,3.0,-0.489371329545975,1.06425404548645,133.107955932617,289.474853515625,-0.0581512041389942,0.0545856356620789,156.366897583008,-206.799911499023,449.735504150391 +InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,11.0948629379272,0.438508450984955,33.0093154907227,281.803100585938,-15.8024129867554,17.7102870941162,0.121246881783009,42.9733390808105,9.4161205291748,-26.245433807373,20.2231369018555,0.156082570552826,-5.60082387924194,33.5126991271973,3.55645203590393,0.878753125667572,311.455078125,92.6101837158203,73.6335983276367,6.27702903747559,1.0,0.26277220249176,0.73722779750824,1.0,-0.208928018808365,0.586163759231567,93.1339340209961,261.294464111328,-0.0445856265723705,0.0499685890972614,168.160537719727,-74.0500259399414,207.753082275391 +InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,22.3177261352539,0.207017943263054,66.9714508056641,578.914428710938,-7.74256992340088,21.0160446166992,0.0046636899933219,2.44455170631409,0.359733730554581,-73.9664077758789,44.1222724914551,0.0632284507155418,-4.05839872360229,28.7586154937744,0.0,0.995336294174194,521.722351074219,207.77946472168,229.481369018555,11.0159149169922,2.0,0.243753343820572,0.75624668598175,0.0,-0.269212603569031,0.835234224796295,127.767425537109,396.399444580078,-0.0147711923345923,0.0400941856205463,268.632019042969,-141.112319946289,437.802093505859 +InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,110.647766113281,,,,,,,,,,153.224227905273,,,,,,,,,,18.0,,,5.0,,,,,,,,, +InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,10.8192415237427,0.413182497024536,26.7179546356201,182.455642700195,-15.9693803787231,12.7240257263184,0.124089352786541,35.166202545166,4.94070672988892,-17.2016277313232,14.3807582855225,0.206047922372818,-4.52562999725342,28.6934070587158,1.42558443546295,0.875910639762878,248.227996826172,53.5943183898926,34.505241394043,3.60591506958008,2.0,0.332675844430923,0.667324125766754,1.0,-0.214184284210205,0.429638475179672,94.2784118652344,189.115798950195,-0.0563504137098789,0.0448986813426018,94.8373870849609,-60.6985855102539,121.757049560547 +InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,41.123348236084,0.120742648839951,137.978332519531,1912.49633789062,-48.2704086303711,27.7834739685059,0.25321963429451,165.937805175781,1.27572560310364,-402.683258056641,51.2346534729004,0.0951560586690903,-31.6321678161621,76.0538787841797,0.553618013858795,0.746780335903168,489.373962402344,291.455200195312,850.59814453125,18.2068386077881,11.0,0.321303129196167,0.678696870803833,4.0,-0.937707960605621,1.98074460029602,210.553726196289,444.758056640625,-0.0736602172255516,0.0423973351716995,234.204330444336,-614.491088867188,1298.00524902344 +InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,8.97244930267334,0.423157691955566,39.1419410705566,290.057434082031,-19.0277309417725,20.2199592590332,0.242726609110832,83.1758880615234,14.2684440612793,-33.1318969726562,22.4095516204834,0.257407873868942,-6.52029275894165,39.2476921081543,8.78074836730957,0.757273375988007,259.497253417969,78.2829437255859,66.2630004882812,6.92883729934692,1.0,0.333335995674133,0.666664004325867,1.0,-0.282153964042664,0.564301192760468,114.225296020508,228.447845458984,-0.0555273480713367,0.0590065494179726,114.222549438477,-96.6865921020508,193.370849609375 +InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,13.630069732666,0.289340764284134,90.0404281616211,556.066528320312,-39.2182579040527,18.8389186859131,0.212534800171852,98.1453170776367,9.02290630340576,-108.423843383789,29.1519298553467,0.182179838418961,-18.1103916168213,58.0571784973145,2.24481654167175,0.787465214729309,363.639373779297,123.204681396484,148.359176635742,8.69952487945557,3.0,0.422239124774933,0.577760875225067,1.0,-0.508446991443634,0.695721387863159,194.98356628418,266.801116943359,-0.0849275812506676,0.0407958924770355,71.8175582885742,-234.793060302734,321.273498535156 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,13.1816558837891,0.291356205940247,162.949005126953,616.595642089844,-53.9075622558594,8.11697959899902,0.0673797652125359,32.8646087646484,9.57530784606934,-205.99333190918,40.3363456726074,0.181461408734322,-26.2935180664062,62.0245399475098,0.0,0.932620227336884,454.887329101562,74.9529495239258,94.7523880004883,3.95907282829285,1.0,0.68494188785553,0.315058141946793,0.0,-0.865874886512756,0.398283362388611,334.081726074219,153.670211791992,-0.110522493720055,0.0166416149586439,-180.411499023438,-422.332183837891,194.263473510742 +InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,11.9388628005981,0.277961194515228,282.083374023438,875.986694335938,-49.5591201782227,23.5567646026611,0.0977958664298058,63.6549835205078,4.49629878997803,-379.632232666016,42.3431358337402,0.225426197052002,-32.2578544616699,73.1158828735352,5.72110557556152,0.902204155921936,587.241455078125,141.582809448242,190.544372558594,15.3330144882202,1.0,0.66581517457962,0.33418482542038,1.0,-0.896064519882202,0.449751228094101,433.376708984375,217.519714355469,-0.0761397927999496,0.0361912623047829,-215.856994628906,-583.245239257812,292.741455078125 +InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,19.2588977813721,0.254872262477875,75.727424621582,515.191040039062,-21.5523090362549,13.0547103881836,0.0819512009620667,37.1898956298828,2.25738501548767,-85.9709701538086,35.3391036987305,0.20617114007473,-9.78055381774902,34.6070213317871,0.116708472371101,0.918048799037933,416.615478515625,130.211883544922,147.825485229492,5.92429780960083,1.0,0.367717176675797,0.632282853126526,0.0,-0.417457789182663,0.717810928821564,166.872024536133,286.933349609375,-0.0474924072623253,0.0287672020494938,120.061317443848,-189.444595336914,325.746459960938 +InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,28.1753463745117,0.293951064348221,108.119705200195,595.942687988281,-14.084587097168,13.10338306427,0.0457114912569523,29.9440250396729,6.56317186355591,-98.3613662719727,38.1646537780762,0.28730434179306,-9.22632884979248,27.1879711151123,1.68057203292847,0.954288482666016,625.12158203125,320.991241455078,292.020202636719,8.58357524871826,2.0,0.251962125301361,0.748037874698639,0.0,-0.229221299290657,0.680523753166199,165.051712036133,490.013885498047,-0.0215010326355696,0.0200031623244286,324.962158203125,-150.154983520508,445.787719726562 +InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,94.9256973266602,0.0910835489630699,439.869232177734,5502.8505859375,-40.7900848388672,35.9366989135742,0.0748691335320473,99.272216796875,1.75351440906525,-1825.51916503906,129.580307006836,0.0630519837141037,-54.085334777832,76.7267837524414,0.128888487815857,0.925130844116211,1226.6708984375,1318.25598144531,5470.94775390625,47.6500205993652,10.0,0.250192195177078,0.749807775020599,0.0,-1.03833281993866,3.11180782318115,331.740661621094,994.202514648438,-0.0307630728930235,0.0271027460694313,662.461853027344,-1376.77038574219,4126.080078125 +InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,45.4814872741699,0.124129474163055,63.6805953979492,1693.94873046875,-20.6405410766602,31.8330574035645,0.105882756412029,70.332405090332,0.0,-162.396682739258,66.7185134887695,0.0743748992681503,-13.7104387283325,52.4735984802246,1.78024172782898,0.89411723613739,593.915588378906,377.544769287109,962.805358886719,21.1450443267822,7.0,0.144326686859131,0.855673313140869,7.0,-0.368058353662491,2.18211698532104,95.8687133789062,568.379272460938,-0.0310735497623682,0.0479234531521797,472.510559082031,-244.482009887695,1449.466796875 +InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,35.2285194396973,0.191387161612511,55.1338233947754,1089.33044433594,-21.48388671875,31.5941276550293,0.161668702960014,102.402755737305,2.12569069862366,-94.8182830810547,40.8734817504883,0.173730850219727,-13.60813331604,53.0780143737793,5.18723297119141,0.838331282138824,531.008361816406,346.075805664062,595.175720214844,20.0120716094971,4.0,0.137419000267982,0.862581014633179,0.0,-0.236331030726433,1.48345327377319,87.0427169799805,546.368408203125,-0.0339177623391151,0.0498793385922909,459.32568359375,-149.694702148438,939.6357421875 +InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,27.635347366333,0.21163721382618,221.751113891602,1195.40869140625,-31.9835014343262,20.5660591125488,0.0905373021960258,65.7384262084961,5.15324544906616,-365.082000732422,46.3866539001465,0.139324873685837,-23.2229709625244,52.549560546875,0.0,0.909462690353394,660.353759765625,305.458740234375,502.894836425781,14.9328546524048,4.0,0.42061260342598,0.579387366771698,1.0,-0.69247955083847,0.953879833221436,305.403533935547,420.688629150391,-0.0440488196909428,0.0283243097364902,115.285118103027,-502.803955078125,692.604675292969 +InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,27.1864833831787,0.197826385498047,135.343887329102,1099.97412109375,-36.8076820373535,29.2901191711426,0.21187050640583,142.006484985352,2.56341123580933,-222.117828369141,41.0995178222656,0.14735908806324,-24.6703987121582,66.0978012084961,0.945385873317719,0.788129508495331,528.244812011719,313.892944335938,515.141235351562,19.6317405700684,5.0,0.301275134086609,0.698724865913391,0.0,-0.494433701038361,1.14670300483704,201.930053710938,468.321258544922,-0.0549162402749062,0.0437002032995224,266.391204833984,-331.394836425781,768.579223632812 +InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,47.289867401123,0.150228843092918,339.642059326172,2068.50170898438,-28.5177764892578,22.2993354797363,0.0456602014601231,45.5523338317871,0.744432389736176,-704.213806152344,70.7861328125,0.141805157065392,-28.4504051208496,50.8171119689941,0.401362270116806,0.954339802265167,952.085205078125,655.638610839844,1359.40100097656,22.2466526031494,4.0,0.341252535581589,0.658747494220734,0.0,-0.707552969455719,1.365846991539,340.446350097656,657.191223144531,-0.0285853073000908,0.0223521403968334,316.744873046875,-705.881408691406,1362.62023925781 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,10.9320697784424,0.139904662966728,29.6940269470215,145.543273925781,-5.38462972640991,10.6135520935059,0.0,0.0,4.71219968795776,-13.1043510437012,20.7479305267334,0.140554934740067,-1.77583074569702,15.9981813430786,2.75489544868469,1.0,329.796234130859,79.0715408325195,34.8952751159668,3.50030946731567,0.0,0.273009449243546,0.726990580558777,0.0,-0.120482534170151,0.320830166339874,90.0374908447266,239.758758544922,-0.016327140852809,0.0321821495890617,149.721267700195,-39.7346878051758,105.808586120605 +InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,13.1328630447388,0.276756376028061,81.8625259399414,466.351257324219,-38.8473205566406,10.7519302368164,0.2661252617836,102.553977966309,3.21573662757874,-99.0676574707031,26.4271373748779,0.235899418592453,-14.9701948165894,49.599250793457,1.29085695743561,0.7338747382164,282.805816650391,66.6396408081055,80.6453628540039,4.14336156845093,2.0,0.551254749298096,0.448745250701904,1.0,-0.667112529277802,0.543058514595032,212.431411743164,172.928375244141,-0.100807920098305,0.0279010180383921,-39.5030326843262,-257.078338623047,209.272918701172 +InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,34.1895523071289,0.114997953176498,562.611450195312,2646.61376953125,-62.8694305419922,24.5098896026611,0.086342953145504,84.8041305541992,1.09712874889374,-1516.03442382812,68.8864440917969,0.154644533991814,-61.7489547729492,87.3793182373047,0.0291801709681749,0.913657069206238,897.373596191406,402.061614990234,1083.41076660156,24.0730686187744,4.0,0.583214640617371,0.416785389184952,1.0,-1.57155251502991,1.12308585643768,572.820434570312,409.357299804688,-0.0640102401375771,0.0249546393752098,-163.463088989258,-1543.5439453125,1103.06994628906 +InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,25.6525192260742,0.140498638153076,375.821838378906,2211.62329101562,-56.3744049072266,30.1910076141357,0.0955839529633522,83.0858383178711,2.20468425750732,-956.205261230469,64.6894836425781,0.0862621292471886,-49.0031509399414,86.5654144287109,0.721335530281067,0.904416024684906,786.158813476562,379.764434814453,966.236450195312,26.243371963501,4.0,0.497391045093536,0.502608954906464,2.0,-1.26551425457001,1.2787903547287,432.3544921875,436.890167236328,-0.0648544728755951,0.034732460975647,4.53565788269043,-1100.04162597656,1111.58166503906 +InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,29.9205532073975,0.151633962988853,445.267425537109,1832.49816894531,-48.9860420227051,21.106538772583,0.128647103905678,115.358459472656,2.12031626701355,-909.94482421875,64.3554458618164,0.132530823349953,-43.9260139465332,70.0925827026367,0.22506745159626,0.871352910995483,781.34619140625,358.811798095703,733.264831542969,18.9263324737549,3.0,0.553760647773743,0.44623938202858,0.0,-1.13166058063507,0.911931037902832,496.559722900391,400.144927978516,-0.05462896078825,0.0235378947108984,-96.4148178100586,-1014.76531982422,817.732849121094 +InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,41.9154167175293,0.136676371097565,184.460464477539,1861.4560546875,-25.2469043731689,26.2924194335938,0.0831355378031731,65.1139068603516,1.2144250869751,-438.398468017578,69.418586730957,0.123581647872925,-19.7740306854248,51.5393218994141,0.275939792394638,0.916864454746246,718.112060546875,428.982452392578,1019.54223632812,20.5929050445557,4.0,0.300697028636932,0.699302971363068,1.0,-0.714652419090271,1.66200017929077,235.513732910156,547.712219238281,-0.0322345085442066,0.0335693918168545,312.198516845703,-559.734313964844,1301.7216796875 +InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,29.7637615203857,0.18506233394146,85.482177734375,801.414306640625,-10.6598892211914,19.8529815673828,0.0405113250017166,24.6516857147217,2.93238830566406,-112.58032989502,52.0762405395508,0.0738453194499016,-6.48668575286865,30.5128707885742,1.416339635849,0.959488689899445,583.861694335938,284.806396484375,375.091003417969,12.0808048248291,3.0,0.230852872133255,0.769147098064423,0.0,-0.304034054279327,1.01296949386597,140.477066040039,468.036346435547,-0.0175179205834866,0.0326253809034824,327.559265136719,-185.0087890625,616.405517578125 +InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.35599994659424,0.143447697162628,171.540283203125,396.481262207031,-48.1077346801758,7.64355134963989,0.0,0.0,5.79693746566772,-151.36735534668,24.1639995574951,0.203607723116875,-21.6158084869385,55.7512855529785,1.10134840011597,1.0,449.320861816406,30.348949432373,26.7799472808838,3.43440723419189,0.0,0.849675238132477,0.150324746966362,0.0,-0.749754428863525,0.13264673948288,381.776824951172,67.5440444946289,-0.107067659497261,0.0170113425701857,-314.232788085938,-336.880310058594,59.600944519043 +InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,20.344898223877,0.185512274503708,69.855598449707,693.459350585938,-20.5683555603027,18.3197040557861,0.082689568400383,40.5265464782715,2.05984783172607,-98.8401489257812,29.3351020812988,0.123441681265831,-10.0806474685669,38.8880615234375,0.0,0.917310416698456,449.578155517578,170.34700012207,241.027542114258,8.97857284545898,5.0,0.290819495916367,0.709180533885956,3.0,-0.411486595869064,1.00343430042267,142.531997680664,347.572692871094,-0.0419672690331936,0.0373791642487049,205.04069519043,-201.671508789062,491.787872314453 +InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,26.0173473358154,0.164487555623055,183.885726928711,1197.23559570312,-36.7501411437988,27.8269557952881,0.116527490317822,79.2859420776367,3.12474012374878,-323.563720703125,54.0226516723633,0.081189252436161,-25.004997253418,64.5770950317383,0.224509075284004,0.883472502231598,601.119567871094,279.065887451172,491.041900634766,18.9336128234863,4.0,0.397202908992767,0.602797091007233,2.0,-0.698914766311646,1.06067645549774,270.259033203125,410.146453857422,-0.05401211977005,0.0408976078033447,139.887405395508,-475.545471191406,721.690124511719 +InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,48.7886924743652,0.158144548535347,170.241775512695,1905.0048828125,-16.1955032348633,32.0940933227539,0.0366083681583405,34.9698524475098,2.50860381126404,-339.507049560547,84.169303894043,0.144716680049896,-15.4706268310547,48.2895965576172,1.08772349357605,0.963391661643982,920.272216796875,742.245666503906,1480.23376464844,30.6576271057129,2.0,0.186568900942802,0.813431084156036,0.0,-0.372067630290985,1.62219631671906,178.218460083008,777.023620605469,-0.016954343765974,0.0335978604853153,598.80517578125,-355.414642333984,1549.59020996094 +InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,31.6229686737061,0.161645844578743,243.467498779297,1247.88806152344,-33.6629638671875,14.7962074279785,0.0299232732504606,22.3737277984619,1.07721662521362,-406.337921142578,54.6950302124023,0.174224615097046,-25.1699047088623,48.459171295166,0.0328747741878033,0.970076739788055,725.329467773438,315.592620849609,526.711975097656,11.0631723403931,1.0,0.435494303703308,0.564505696296692,0.0,-0.726823329925537,0.942138373851776,325.620513916016,422.082733154297,-0.0450218245387077,0.0197888780385256,96.4622268676758,-543.448120117188,704.439880371094 +InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,10.2732419967651,0.265203535556793,106.232933044434,504.521209716797,-47.7742691040039,15.5766830444336,0.339682012796402,136.419570922852,4.11621952056885,-133.454879760742,24.8467578887939,0.227248057723045,-19.1866073608398,63.3509521484375,3.33033657073975,0.66031801700592,265.190093994141,55.0573806762695,69.1657104492188,6.25574636459351,2.0,0.658644199371338,0.34135577082634,1.0,-0.827420294284821,0.428827404975891,264.517883300781,137.091766357422,-0.118956968188286,0.0387856289744377,-127.426109313965,-332.299987792969,172.221221923828 +InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,18.3120708465576,0.419594079256058,44.3943557739258,238.784774780273,-7.73711395263672,10.7978792190552,0.0208922326564789,7.39256000518799,3.0277259349823,-29.9587955474854,23.4679298400879,0.146410778164864,-2.73772001266479,18.5349941253662,0.497277528047562,0.979107797145844,346.449951171875,80.810173034668,54.5334129333496,3.82074904441833,2.0,0.354574650526047,0.645425319671631,0.0,-0.239278852939606,0.435554623603821,125.463592529297,228.378921508789,-0.0218659825623035,0.0305160600692034,102.915336608887,-84.6670303344727,154.117736816406 +InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,29.151725769043,0.171136468648911,50.1641082763672,725.928466796875,-12.8532056808472,16.7756328582764,0.11065150052309,55.2260894775391,1.11392509937286,-72.9625396728516,37.3662757873535,0.237855464220047,-6.41502666473389,29.6288394927979,0.493695437908173,0.88934850692749,443.873229980469,198.93603515625,289.347869873047,8.37270736694336,5.0,0.201381295919418,0.798618733882904,0.0,-0.29290446639061,1.16157245635986,100.509269714355,398.590057373047,-0.0257528014481068,0.0336118154227734,298.080780029297,-146.188415527344,579.740051269531 +InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,14.6316909790039,0.435182571411133,53.7625923156738,312.881927490234,-22.4836597442627,11.0926885604858,0.127109050750732,48.2951164245605,14.9713554382324,-44.2724876403809,29.2503089904785,0.26457804441452,-8.5426721572876,33.5763473510742,3.67568922042847,0.872890949249268,331.655120849609,90.5995941162109,74.6070709228516,4.21466970443726,0.0,0.372414648532867,0.627585351467133,1.0,-0.306676506996155,0.516804814338684,141.499038696289,238.451202392578,-0.0591752789914608,0.0291951075196266,96.9521636962891,-116.521812438965,196.360107421875 +InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,10.2588634490967,0.204338550567627,97.9606170654297,278.184417724609,-17.6215496063232,13.2769212722778,0.0,0.0,14.2974767684937,-62.5071830749512,29.3011379241943,0.114716917276382,-7.68242788314819,30.8984699249268,0.541153848171234,1.0,435.9677734375,92.107292175293,58.7722625732422,5.78831005096436,0.0,0.515397965908051,0.484602004289627,0.0,-0.328867644071579,0.309217184782028,224.696914672852,211.270858764648,-0.0404193848371506,0.0304539054632187,-13.4260540008545,-143.375701904297,134.808731079102 +InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,9.07924175262451,0.16666667163372,297.851043701172,896.938415527344,-54.5041847229004,57.6778602600098,0.0,0.0,7.71295881271362,-295.577545166016,27.6407585144043,0.108260042965412,-49.2629241943359,112.18204498291,10.4011516571045,1.0,903.83740234375,519.071044921875,515.108947753906,52.1314086914062,0.0,0.364601522684097,0.63539844751358,0.0,-0.36181852221489,0.630548477172852,329.540496826172,574.296936035156,-0.0603030882775784,0.0638144165277481,244.756408691406,-327.025115966797,569.913269042969 +InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,28.3505191802979,0.161188200116158,197.212554931641,1411.19775390625,-41.1119918823242,21.8843784332275,0.156343519687653,107.044540405273,0.959405541419983,-406.478759765625,52.3634796142578,0.141150578856468,-28.1483631134033,62.9963684082031,0.18643781542778,0.843656480312347,577.630676269531,271.567626953125,559.733459472656,14.9836921691895,4.0,0.420693039894104,0.579306960105896,0.0,-0.867098808288574,1.1940211057663,288.038116455078,396.637145996094,-0.0600459724664688,0.0319631509482861,108.599021911621,-593.681091308594,817.516723632812 +InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,30.8576908111572,0.206955119967461,83.4405517578125,936.855041503906,-23.9282188415527,20.5620002746582,0.145016893744469,79.2063751220703,3.34770512580872,-143.122528076172,36.96630859375,0.162674844264984,-13.0692882537842,44.4902191162109,1.04364454746246,0.85498309135437,466.980865478516,214.879943847656,368.575714111328,11.2307024002075,6.0,0.279701054096222,0.720298945903778,1.0,-0.479760974645615,1.23550248146057,152.769134521484,393.418090820312,-0.0438095554709435,0.0376464314758778,240.648956298828,-262.039337158203,674.815673828125 +InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,15.9924840927124,0.202075392007828,108.863471984863,926.765686035156,-47.8038711547852,24.8588085174561,0.377588272094727,197.705490112305,7.15331315994263,-192.686767578125,29.6115169525146,0.165758773684502,-25.0301418304443,72.6626815795898,0.71937882900238,0.622411727905273,325.895233154297,165.294250488281,292.568420410156,13.0160903930664,2.0,0.39708337187767,0.602916598320007,3.0,-0.70283180475235,1.06715369224548,207.913146972656,315.687591552734,-0.0912983268499374,0.0474766492843628,107.774436950684,-368.003234863281,558.762451171875
\ No newline at end of file diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv new file mode 100644 index 0000000..43203ea --- /dev/null +++ b/cv/data/csv/LOAEL_topological.csv @@ -0,0 +1,440 @@ +SMILES,khs.ssssGe,SP-1,khs.sssP,khs.sCl,topoShape,SC-3,SP-2,fragC,ATSm1,khs.ssO,khs.dsCH,SC-4,SP-3,khs.aasN,ATSm2,khs.ddssS,Zagreb,ATSp1,khs.ssssPb,SP-4,khs.aaCH,ATSm3,khs.sLi,SC-5,khs.aaS,SP-5,ATSm4,khs.dO,C1SP1,SC-6,khs.sF,ATSp2,SP-6,MDEO-11,C1SP2,khs.ssS,khs.dsssP,ATSp3,SP-7,ATSm5,MDEO-12,khs.dssS,ATSp4,khs.sssdAs,C1SP3,MDEN-33,khs.sI,ATSp5,khs.dS,khs.sOH,khs.tsC,khs.sSnH3,VPC-4,khs.ssssBe,MDEC-33,khs.dSe,VPC-5,khs.ssSnH2,khs.ddC,MDEC-34,VPC-6,khs.ssssSi,khs.sssAs,khs.ssSe,VP-0,khs.dCH2,VC-3,VP-1,VC-4,PetitjeanNumber,MDEN-11,VP-2,khs.ssBe,VC-5,khs.ssssSn,MDEN-12,VP-3,khs.aaaC,khs.sAsH2,MDEN-13,khs.aaSe,VP-4,khs.ssssB,khs.sNH2,khs.ddssSe,khs.dssSe,VC-6,VP-5,khs.ssssC,khs.ssPH,khs.sNH3,MDEO-22,khs.sssssAs,Kier1,ATSc1,khs.sssSnH,khs.sCH3,VP-6,MDEC-11,khs.tCH,VCH-3,Kier2,ATSc2,VP-7,MDEC-12,khs.sSiH3,khs.sPH2,VCH-4,khs.ssPbH2,khs.ssSiH2,ATSc3,MDEC-13,VCH-5,VAdjMat,SPC-4,ATSc4,TPSA,MDEC-14,VCH-6,khs.sSH,khs.ssBH,khs.sssB,SPC-5,khs.sPbH3,Kier3,ATSc5,VCH-7,SPC-6,MDEC-44,SCH-3,ECCEN,khs.sssNH,khs.tN,geomShape,SCH-4,khs.dssC,SCH-5,C4SP3,WPATH,khs.dNH,khs.sssPbH,TopoPSA,SCH-6,C2SP1,khs.ssAsH,khs.aasC,SCH-7,C2SP2,khs.sssSiH,MDEN-22,C2SP3,khs.ssNH,khs.sssCH,khs.ssssN,MDEN-23,C3SP2,khs.sssssP,khs.sBr,khs.ssGeH2,C3SP3,khs.sGeH3,khs.dsN,khs.sssGeH,khs.ddsN,MDEC-22,WPOL,khs.aaNH,khs.ssNH2,MDEC-23,khs.aaN,khs.sssN,MDEC-24,khs.aaO,khs.ssCH2,SP-0,khs.sSeH +InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.0,5.73718357086182,0.0,0.0,1.0,0.985598564147949,5.46255350112915,397.059997558594,14.1599283218384,0.0,0.0,0.0,3.35105729103088,0.0,14.6618528366089,0.0,62.0,614.731079101562,0.0,3.01319003105164,0.0,18.5722637176514,0.0,0.0,0.0,1.86326289176941,14.8280382156372,0.0,0.0,0.0,0.0,701.56494140625,1.33633148670197,0.0,0.0,0.0,0.0,809.763977050781,0.573766946792603,14.8246688842773,0.0,0.0,699.65869140625,0.0,0.0,0.0,0.0,553.267578125,0.0,0.0,0.0,0.0,0.277726292610168,0.0,2.38110160827637,0.0,0.365296095609665,0.0,0.0,0.0,0.330557614564896,0.0,0.0,0.0,6.43877744674683,0.0,0.310001134872437,3.7983021736145,0.0,0.5,0.25,2.83387994766235,0.0,0.0,0.0,2.82842707633972,1.30667591094971,0.0,0.0,0.0,0.0,0.831776738166809,0.0,0.0,0.0,0.0,0.0,0.469137102365494,0.0,0.0,0.0,0.0,0.0,8.59171581268311,0.274559199810028,0.0,0.0,0.238987594842911,0.0,0.0,0.288675129413605,3.3950617313385,-0.257948398590088,0.103508926928043,0.0,0.0,0.0,0.129099443554878,0.0,0.0,0.281851977109909,0.0,0.0,4.58496236801147,1.13807117938995,-0.290753066539764,,0.0,0.0801747217774391,0.0,0.0,0.0,2.17271661758423,0.0,2.49307489395142,0.160171255469322,0.0710250064730644,2.31975698471069,0.0,0.288675129413605,126.0,0.0,0.0,,0.20412415266037,3.0,0.0,0.0,201.0,2.0,0.0,,0.234708055853844,0.0,0.0,0.0,0.339345902204514,0.0,0.0,2.67269611358643,3.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,13.0,0.0,0.0,2.71847081184387,0.0,0.0,0.0,0.0,1.0,8.55204200744629,0.0 +InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,0.0,9.57360458374023,0.0,0.0,0.800000011920929,2.87395310401917,9.7630729675293,1344.06994628906,25.1778411865234,0.0,0.0,0.288675129413605,6.52206563949585,0.0,23.878604888916,0.0,104.0,1244.02990722656,0.0,4.64146614074707,2.0,35.206787109375,0.0,0.816289365291595,0.0,4.10508346557617,37.5400085449219,4.0,0.0,0.144337564706802,0.0,1439.55334472656,3.448486328125,1.44224953651428,0.0,0.0,0.0,2030.50219726562,1.5655118227005,40.3938865661621,0.0,0.0,2112.72265625,0.0,5.0,0.25,0.0,1962.6748046875,0.0,0.0,0.0,0.0,2.04905915260315,0.0,4.64039134979248,0.0,2.01285099983215,0.0,0.0,1.70639371871948,2.40606212615967,0.0,0.0,0.0,12.9665775299072,0.0,1.80359256267548,6.81359148025513,0.25,0.444444447755814,0.0,6.10735082626343,0.0,0.303791433572769,0.0,0.0,3.35925102233887,0.0,0.0,0.0,0.0,1.82914900779724,0.0,0.0,0.0,0.0,0.0833333358168602,1.37451136112213,1.0,0.0,0.0,0.0,0.0,19.0476188659668,0.211159929633141,0.0,5.0,0.86203408241272,2.01734018325806,0.0,0.0,7.51300716400146,0.0130991106852889,0.395332753658295,3.86907005310059,0.0,0.0,0.0,0.0,0.0,-0.0852529183030128,6.42411088943481,0.0,5.39231729507446,4.61527395248413,-0.0560459829866886,,2.23528242111206,0.020833333954215,0.0,0.0,0.0,5.68533277511597,0.0,5.0,0.0401171967387199,0.0394672341644764,8.55862236022949,0.0,0.0,279.0,0.0,0.0,,0.0,0.0,0.0,1.0,860.0,0.0,0.0,103.669998168945,0.0555555559694767,0.0,0.0,4.0,0.131211519241333,0.0,0.0,0.0,7.0,1.0,1.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.814325273036957,33.0,0.0,0.0,6.73137187957764,0.0,0.0,0.987950623035431,0.0,1.0,16.3698787689209,0.0 +InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.0,7.4148325920105,0.0,3.0,1.0,1.80055010318756,6.88522672653198,336.079986572266,53.2398338317871,3.0,0.0,0.176776692271233,5.65634155273438,0.0,36.0421905517578,0.0,78.0,1016.98089599609,0.0,3.40952301025391,2.0,50.1037330627441,0.0,0.284517794847488,0.0,2.6831591129303,57.1789360046387,0.0,0.0,0.0,0.0,1153.85168457031,1.53990840911865,0.0,0.0,0.0,1.0,1558.91845703125,0.797337174415588,49.269718170166,0.0,0.0,1490.85278320312,0.0,0.0,0.0,0.0,1102.97241210938,1.0,0.0,0.0,0.0,2.77381730079651,0.0,3.30192732810974,0.0,2.73961186408997,0.0,0.0,0.0,3.03362774848938,0.0,0.0,0.0,12.3475112915039,0.0,1.4627867937088,7.66249656677246,0.111803397536278,0.5,0.0,6.97092723846436,0.0,0.145718693733215,0.0,0.0,5.08245897293091,0.0,0.0,0.0,0.0,2.40399289131165,0.0,0.0,0.0,0.0,0.0,1.7229015827179,0.0,0.0,0.0,1.5,0.0,14.0625,0.575599908828735,0.0,2.0,0.954301357269287,0.25,0.0,0.0,5.55765581130981,-0.400379449129105,0.489313811063766,0.730296730995178,0.0,0.0,0.0,0.0,0.0,0.30759659409523,1.48600459098816,0.0,5.0,3.75468635559082,-0.267793357372284,,0.0,0.020833333954215,0.0,0.0,0.0,4.28588771820068,0.0,3.49519896507263,-0.0491257049143314,0.0793735086917877,5.41668701171875,0.0,0.0,194.0,0.0,0.0,,0.0,0.0,0.0,0.0,434.0,0.0,0.0,69.5899963378906,0.0555555559694767,0.0,0.0,4.0,0.205950379371643,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,24.0,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0,0.0,12.3449354171753,0.0 +InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,8.18198013305664,0.0,0.0,1.0,0.926776707172394,6.1819806098938,1577.05004882812,41.8081436157227,0.0,0.0,0.176776692271233,4.15165042877197,0.0,41.0994491577148,0.0,68.0,1351.56762695312,0.0,2.78033018112183,0.0,53.7983322143555,0.0,0.0,0.0,1.81066012382507,38.7608604431152,1.0,0.0,0.0,0.0,1428.52685546875,1.46783006191254,0.0,0.0,3.0,1.0,1628.00305175781,0.640165030956268,38.7608604431152,0.0,0.0,1614.37170410156,0.0,6.0,0.0,0.0,1500.91467285156,0.0,0.0,0.0,0.0,4.35928630828857,0.0,0.0,0.0,6.61626863479614,0.0,0.0,0.0,6.42212295532227,0.0,0.0,0.0,14.117600440979,0.0,2.46598482131958,10.4593801498413,0.503367066383362,0.5,0.0,10.1684284210205,0.0,0.0,0.0,0.0,8.57577037811279,0.0,0.0,0.0,0.0,7.20456600189209,0.0,0.0,0.0,0.0,0.0,5.49900245666504,0.0,0.0,0.0,0.0,0.0,17.0,0.161327794194221,0.0,3.0,4.75669145584106,0.300000011920929,0.0,0.0,11.1111106872559,-0.123489819467068,2.57790398597717,5.55088710784912,0.0,0.0,0.0,0.0,0.0,0.112704828381538,0.0,0.0,5.08746290206909,1.43566012382507,-0.0732213258743286,,0.0,0.0,0.0,0.0,0.0,2.03033018112183,0.0,9.67901229858398,-0.00128925079479814,0.0,1.88832521438599,0.0,0.0,236.0,0.0,0.0,,0.0,0.0,0.0,0.0,616.0,0.0,0.0,102.779998779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.99300861358643,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,12.9852809906006,0.0 +InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.0,9.58895397186279,0.0,2.0,0.800000011920929,1.74481725692749,9.06695079803467,776.070007324219,80.5380325317383,1.0,0.0,0.102062076330185,7.27803897857666,1.0,33.411247253418,0.0,108.0,1598.45959472656,0.0,6.47003507614136,5.0,53.8253860473633,0.0,0.260110020637512,0.0,4.40848445892334,54.1557273864746,0.0,0.0,0.0416666679084301,0.0,1902.89709472656,3.26565074920654,0.0,0.0,0.0,0.0,2758.33666992188,2.07287216186523,63.4700775146484,0.0,0.0,2586.94165039062,0.0,2.0,0.0,0.0,2489.10986328125,0.0,0.0,0.0,0.0,2.16883587837219,0.0,2.18224716186523,0.0,3.71804165840149,0.0,0.0,2.0,4.4383807182312,0.0,0.0,0.0,13.5670585632324,0.0,1.44481039047241,7.82124662399292,0.0510310381650925,0.444444447755814,0.0,6.96252632141113,0.0,0.124996617436409,0.0,0.0,4.53354930877686,0.0,0.0,0.0,0.0,3.77950692176819,0.0,0.0,0.0,0.0,0.0147313913330436,2.44120788574219,1.0,0.0,0.0,0.0,0.0,14.9173555374146,0.451242744922638,0.0,0.0,1.61181485652924,0.0,0.0,0.0,6.01171875,-0.204869240522385,0.81069803237915,0.0,0.0,0.0,0.0,0.0,0.0,-0.0708353221416473,0.0,0.0887398049235344,5.32192802429199,3.48787593841553,0.0709331557154655,,0.0,0.231995075941086,0.0,0.0,0.0,6.45834922790527,0.0,3.12244892120361,-0.0288161039352417,0.288027971982956,8.3285026550293,0.0,0.0,301.0,0.0,0.0,,0.0,0.0,0.246399641036987,0.0,753.0,0.0,0.0,,0.403259873390198,0.0,0.0,3.0,0.511249542236328,0.0,0.0,0.5,7.0,0.0,1.0,0.0,1.41421353816986,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,7.63563060760498,29.0,3.0,0.0,10.8951015472412,3.0,0.0,3.74674820899963,0.0,3.0,14.1649255752563,0.0 +InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,0.0,10.2320175170898,0.0,0.0,0.833333313465118,2.93835973739624,10.3380937576294,982.070007324219,28.7750473022461,1.0,0.0,0.449778437614441,7.35629510879517,0.0,26.4063720703125,0.0,114.0,1263.01281738281,0.0,5.85534620285034,7.0,44.1802024841309,0.0,0.859116733074188,0.0,4.32631683349609,40.0668334960938,0.0,0.0,0.19245009124279,3.0,1483.46496582031,2.51549935340881,0.0,0.0,0.0,0.0,2114.99145507812,1.97535037994385,41.258659362793,0.16666667163372,0.0,2257.43481445312,0.0,4.0,0.0,0.0,1960.16064453125,0.0,1.0,0.0,0.0,1.84633195400238,0.0,2.06597971916199,0.0,2.38298010826111,0.0,0.0,3.10140132904053,2.44432497024536,0.0,0.0,0.0,12.0025844573975,0.0,0.895032346248627,6.57369041442871,0.0432965308427811,0.454545468091965,0.0,5.12041521072388,0.0,0.329681694507599,0.0,0.0,3.36422657966614,0.0,0.0,0.0,0.0,2.23994755744934,0.0,0.0,0.0,0.0,0.0537914335727692,1.30102252960205,2.0,0.0,0.0,0.0,0.0,18.3402652740479,0.634876251220703,0.0,2.0,0.637437582015991,0.5,0.0,0.0,7.2664361000061,-0.509531378746033,0.396878212690353,3.09901428222656,0.0,0.0,0.0,0.0,0.0,0.294927299022675,2.95115184783936,0.0,5.45943164825439,4.7294659614563,-0.124715194106102,,1.0,0.0470227859914303,0.0,0.0,0.0,7.45267724990845,0.0,4.5211181640625,0.0727815330028534,0.0348516218364239,9.36271095275879,0.16666667163372,0.0,385.0,0.0,0.0,,0.0,0.0,0.0,0.0,1064.0,0.0,0.0,,0.185395404696465,0.0,0.0,3.0,0.151623263955116,0.0,0.0,0.5,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,6.34884834289551,35.0,0.0,0.0,10.6419916152954,2.0,0.0,3.92956805229187,0.0,0.0,16.3804683685303,0.0 +InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.0,5.68507051467896,0.0,2.0,0.75,0.804737865924835,4.76262807846069,268.040008544922,28.9744453430176,2.0,0.0,0.0,4.00729942321777,0.0,17.2318420410156,0.0,56.0,699.827697753906,0.0,2.94267082214355,2.0,25.1353168487549,0.0,0.235702261328697,0.0,2.0565938949585,31.99928855896,0.0,0.0,0.0,0.0,782.21923828125,1.00982761383057,0.0,0.0,0.0,0.0,1028.76110839844,0.482896149158478,26.3351039886475,0.0,0.0,965.876586914062,0.0,0.0,0.0,0.0,568.75390625,0.0,0.0,0.0,0.0,0.86472499370575,0.0,3.30192732810974,0.0,1.02980756759644,0.0,0.0,0.0,1.18151795864105,0.0,0.0,0.0,8.23898410797119,0.0,0.445177972316742,4.01333904266357,0.0,0.428571432828903,0.0,2.93570041656494,0.0,0.0771516785025597,0.0,0.0,2.0169792175293,0.0,0.0,0.0,0.0,1.28480136394501,0.0,0.0,0.0,0.0,0.0,0.825921177864075,0.0,0.0,0.0,0.200000002980232,0.0,10.0833330154419,0.444253653287888,0.0,2.0,0.273515462875366,0.142857149243355,0.0,0.0,4.296875,-0.193737834692001,0.110772527754307,1.15470051765442,0.0,0.0,0.0,0.0,0.0,-0.0830338448286057,2.41710042953491,0.0,4.58496236801147,2.03365111351013,0.0213998612016439,,0.0,0.020833333954215,0.0,0.0,0.0,2.78993105888367,0.0,2.25,-0.0165000986307859,0.0642559081315994,3.54953527450562,0.0,0.0,118.0,0.0,0.0,,0.0,0.0,0.0,0.0,192.0,0.0,0.0,18.4599990844727,0.0555555559694767,0.0,0.0,4.0,0.189678534865379,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,17.0,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0,0.0,9.13782787322998,0.0 +InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.0,6.16390228271484,0.0,0.0,1.0,0.696923434734344,4.92570400238037,1000.03002929688,15.3234071731567,2.0,0.0,0.0,2.78729295730591,0.0,13.6604595184326,0.0,50.0,510.162658691406,0.0,1.68176472187042,0.0,15.3246440887451,0.0,0.0,0.0,1.27966940402985,13.5452136993408,0.0,0.0,0.0,0.0,501.488952636719,0.574053943157196,0.0,0.0,0.0,0.0,517.834533691406,0.384779691696167,11.3283681869507,0.471404522657394,0.0,447.406524658203,0.0,6.0,0.0,0.0,406.681976318359,0.0,1.0,0.0,0.0,0.260428100824356,0.0,0.333333343267441,0.0,0.207299575209618,0.0,0.0,0.0,0.267751753330231,0.0,0.0,0.0,8.95394420623779,0.0,0.349240839481354,5.03823041915894,0.0,0.5,0.0,3.4214403629303,0.0,0.0,0.0,0.0,1.61673283576965,0.0,0.0,0.0,0.0,0.847333788871765,0.0,0.0,0.0,0.0,0.0,0.577868759632111,0.0,0.0,0.0,0.333333343267441,0.0,13.0,0.433716803789139,0.0,3.0,0.225805878639221,0.425695031881332,0.0,0.0,8.59171581268311,-0.189228624105453,0.142307013273239,3.80270791053772,0.0,0.0,0.0,0.0,0.0,-0.18301248550415,1.94416129589081,0.0,4.70043992996216,0.696923434734344,0.262769639492035,,0.0,0.0,0.0,0.0,0.0,0.573192954063416,0.0,9.91735553741455,-0.0901397466659546,0.0,0.807677507400513,0.0,0.0,182.0,0.0,0.0,,0.0,0.0,0.0,0.0,324.0,0.0,0.0,38.689998626709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.56403374671936,11.0,0.0,0.0,3.01468515396118,0.0,0.0,0.0,0.0,5.0,10.1044483184814,0.0 +InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,8.91836261749268,0.0,0.0,0.800000011920929,1.61782073974609,7.3774790763855,1027.08996582031,41.552734375,4.0,0.0,0.176776692271233,5.4974422454834,0.0,38.9669189453125,0.0,82.0,1081.07934570312,0.0,3.507000207901,0.0,51.7453994750977,0.0,0.117851130664349,0.0,2.22840571403503,46.610107421875,2.0,0.0,0.0,0.0,1187.5966796875,1.44038736820221,0.200000002980232,2.0,1.0,1.0,1486.51208496094,0.835364103317261,44.8924179077148,1.92224907875061,0.0,1519.185546875,0.0,4.0,0.0,0.0,1433.15270996094,1.0,0.0,0.0,0.0,4.71259880065918,0.0,1.65096366405487,0.0,5.73584890365601,0.0,0.0,0.0,5.20302581787109,0.0,0.0,0.0,13.9392910003662,0.0,2.54792833328247,9.76392078399658,0.335410207509995,0.444444447755814,0.0,9.78234958648682,0.0,0.0416666679084301,0.0,0.0,7.77814102172852,0.0,0.0,0.0,0.0,4.95241498947144,0.0,0.0,0.0,0.0,0.0,3.24008440971375,0.0,0.0,0.0,1.31556057929993,0.0,19.0,0.866661727428436,0.0,4.0,1.84157657623291,0.793700516223907,0.0,0.0,9.83364868164062,-0.566419005393982,0.96600329875946,2.58456468582153,0.0,0.0,0.0,0.0,0.0,0.359758257865906,2.60027813911438,0.0,5.24792766571045,3.07915759086609,-0.214574784040451,,0.0,0.0,0.0,0.0,0.0,3.79847741127014,0.0,7.37279987335205,-0.477301210165024,0.0,4.12832593917847,0.0,0.0,251.0,0.0,0.0,,0.0,2.0,0.0,0.0,738.0,0.0,0.0,138.259994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.685006737709045,25.0,0.0,0.0,3.79021191596985,0.0,0.0,0.0,0.0,3.0,14.8889055252075,0.0 +InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,0.0,13.2420206069946,0.0,0.0,1.0,2.81438660621643,12.8817749023438,1548.10998535156,40.2145195007324,2.0,0.0,0.20412415266037,9.37035274505615,0.0,42.0518951416016,1.0,146.0,1874.42687988281,0.0,8.04379558563232,5.0,54.3676795959473,0.0,0.428855359554291,0.0,5.36668014526367,56.9344596862793,3.0,0.0,0.0833333358168602,0.0,2177.416015625,3.72085690498352,1.42381393909454,1.0,0.0,0.0,2984.19750976562,2.05632495880127,64.0801010131836,1.40261256694794,0.0,3000.912109375,0.0,4.0,0.0,0.0,2956.43017578125,0.0,1.0,0.0,0.0,1.5876008272171,0.0,6.65250492095947,0.0,2.12308406829834,0.0,0.0,0.0,2.16368913650513,0.0,0.0,0.0,15.5755205154419,0.0,1.03127980232239,9.08284759521484,0.0361295826733112,0.5,0.0,6.9802942276001,0.0,0.120112083852291,0.0,0.0,4.45881652832031,0.0,0.0,0.0,0.0,2.91389632225037,0.0,0.0,0.0,0.0,0.0104297120124102,1.62744808197021,0.0,0.0,0.0,0.333333343267441,0.0,22.6800003051758,0.917708039283752,0.0,2.0,0.923826634883881,0.25,0.0,0.0,9.87128162384033,-0.574732005596161,0.474924474954605,1.63700199127197,0.0,0.0,0.117851130664349,0.0,0.0,0.323908567428589,3.20187377929688,0.0481125228106976,5.80735492706299,4.5581202507019,-0.249053329229355,,0.0,0.0662677958607674,0.0,0.0,0.0,7.99364805221558,0.0,6.25,-0.112659886479378,0.0951468199491501,10.3198261260986,0.0,0.0,642.0,0.0,0.0,,0.20412415266037,2.0,0.144337564706802,0.0,2166.0,0.0,0.0,144.960006713867,0.234708055853844,0.0,0.0,5.0,0.405420333147049,0.0,0.0,2.38110160827637,9.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.62235593795776,41.0,0.0,0.0,12.0524072647095,2.0,0.0,0.0,0.0,2.0,20.3111896514893,0.0 +InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.0,9.20270824432373,0.0,2.0,1.0,1.03125095367432,7.84785556793213,682.049987792969,35.9199523925781,1.0,0.0,0.0,6.12364768981934,0.0,25.2875881195068,0.0,92.0,1283.23510742188,0.0,5.11762857437134,7.0,34.9699668884277,0.0,0.164266422390938,0.0,3.84182238578796,37.2537956237793,0.0,0.0,0.0,0.0,1457.84655761719,2.49677777290344,0.0,0.0,0.0,0.0,1918.66516113281,1.37137305736542,41.8374404907227,0.0,0.0,1900.60803222656,0.0,2.0,0.0,0.0,1617.73742675781,0.0,0.0,0.0,0.0,1.04687249660492,0.0,4.13085174560547,0.0,1.46475899219513,0.0,0.0,0.0,1.57182514667511,0.0,0.0,0.0,11.8190212249756,0.0,0.621722519397736,6.4038782119751,0.0,0.5,0.0,4.72640943527222,0.0,0.0700673311948776,0.0,0.0,3.08568215370178,0.0,0.0,0.0,0.0,2.22398972511292,0.0,0.0,0.0,0.0,0.0,1.3208122253418,0.0,0.0,0.0,0.0,0.0,15.3900003433228,0.276115477085114,0.0,1.0,0.793059766292572,0.0,0.0,0.0,7.69526624679565,-0.068597637116909,0.329867243766785,1.35788226127625,0.0,0.0,0.0,0.0,0.0,-0.0512963011860847,1.08274495601654,0.0,5.24792766571045,2.16528463363647,-0.0616936609148979,,0.0,0.0489014610648155,0.0,0.0,0.0,3.54835987091064,0.0,4.5,0.00208179396577179,0.0841508135199547,4.65950155258179,0.0,0.0,300.0,0.0,0.0,,0.0,1.0,0.0,0.0,720.0,0.0,0.0,,0.170103460550308,0.0,0.0,4.0,0.24753525853157,1.0,0.0,0.200000002980232,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,8.05471801757812,26.0,0.0,0.0,13.6343536376953,1.0,0.0,0.0,0.0,1.0,13.6649255752563,0.0 +InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,0.0,9.73495864868164,0.0,6.0,1.0,1.98477494716644,9.38041877746582,364.079986572266,68.8254623413086,0.0,0.0,0.0,8.32312965393066,0.0,34.3746070861816,0.0,110.0,1835.46459960938,,5.84993171691895,2.0,57.7492179870605,0.0,0.858600735664368,0.0,4.48265647888184,88.6063537597656,0.0,0.0,0.0,0.0,2166.58520507812,2.89143300056458,0.16666667163372,0.0,0.0,0.0,3092.42138671875,1.63741481304169,76.0386962890625,0.0,0.0,3270.96704101562,0.0,0.0,0.0,,2545.82104492188,0.0,2.0,0.0,,2.87041640281677,0.0,16.1332454681396,0.0,3.54094767570496,,0.0,0.0,4.78059816360474,0.0,0.0,0.0,14.5595951080322,0.0,1.22670710086823,7.71070098876953,0.0,0.5,0.0,6.5242166519165,0.0,0.398520827293396,,0.0,5.06316947937012,0.0,0.0,0.0,0.0,3.19599485397339,0.0,0.0,,0.0,0.0,2.09383940696716,0.0,0.0,0.0,0.0,0.0,17.3553714752197,0.439760953187943,,0.0,1.20944762229919,0.0,0.0,0.0,6.62993574142456,-0.0586366429924965,0.629848182201385,0.0,0.0,0.0,0.0,,0.0,-0.123784475028515,0.0,0.0,5.39231729507446,5.35011386871338,-0.0335479639470577,,0.0,0.0360843911767006,0.0,0.0,0.0,7.32470655441284,,3.34710741043091,-0.0031671361066401,0.164400517940521,11.3090038299561,0.0,0.0,286.0,0.0,0.0,,0.0,0.0,0.0,0.0,860.0,0.0,,40.4599990844727,0.0907218456268311,0.0,0.0,10.0,0.427037388086319,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,2.0,0.0,0.0,0.0,0.0,0.595275402069092,38.0,0.0,0.0,10.9242362976074,0.0,0.0,0.0,0.0,1.0,15.8948230743408,0.0 +InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,8.34304141998291,0.0,4.0,1.0,2.13230037689209,8.34166049957275,478.079986572266,56.8876953125,0.0,2.0,0.20412415266037,6.90099382400513,0.0,31.5867538452148,0.0,96.0,1708.55078125,0.0,4.82265472412109,0.0,73.2724914550781,0.0,1.06674861907959,0.0,4.03859043121338,90.4400482177734,2.0,0.0,0.20412415266037,0.0,2025.01196289062,2.42504143714905,0.25,2.0,1.0,0.0,2885.89379882812,1.55934536457062,42.1304550170898,0.0,0.0,2677.8310546875,0.0,2.0,0.0,0.0,2071.3046875,0.0,0.0,0.0,0.0,5.94472932815552,0.0,4.4615421295166,0.0,5.07513189315796,0.0,0.0,1.85053586959839,5.51774215698242,0.0,0.0,0.0,12.8249940872192,0.0,2.80946946144104,7.62444305419922,0.454568654298782,0.5,0.0,8.20241355895996,0.0,1.65731203556061,0.0,0.0,6.16645097732544,0.0,0.0,0.0,0.0,3.44831490516663,0.0,0.0,0.0,0.0,0.584445416927338,2.69017839431763,1.0,0.0,0.0,0.0,0.0,14.4099721908569,0.508817732334137,0.0,0.0,1.70590054988861,0.0,0.0,0.0,5.17479181289673,-0.194331899285316,1.16393792629242,0.0,0.0,0.0,0.0,0.0,0.0,-0.0395347066223621,0.0,0.0372678004205227,5.16992521286011,5.07260036468506,-0.0138863427564502,,0.0,0.184332758188248,0.0,0.0,0.0,5.97718906402588,0.0,2.65927982330322,0.00565024605020881,0.278502225875854,8.53145694732666,0.0,0.0,235.0,0.0,0.0,,0.0,2.0,0.0641500279307365,0.0,567.0,0.0,0.0,62.6800003051758,0.347716152667999,0.0,0.0,0.0,0.615596115589142,2.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.96540641784668,30.0,0.0,0.0,6.99928522109985,0.0,1.0,0.730296730995178,0.0,2.0,13.4996356964111,0.0 +InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,12.4904022216797,0.0,0.0,0.857142865657806,1.97935700416565,11.6332807540894,2159.07006835938,30.9054145812988,0.0,0.0,0.0,9.78349113464355,0.0,32.0737266540527,0.0,144.0,1812.80004882812,0.0,8.14951515197754,2.0,45.2606315612793,0.0,0.63663649559021,0.0,6.77823734283447,53.0220603942871,2.0,0.0,0.0,1.0,2209.5986328125,5.23650789260864,0.944940805435181,1.0,0.0,0.0,3108.82080078125,3.99460816383362,52.8895721435547,0.0,0.0,3467.37353515625,0.0,7.0,0.685006737709045,0.0,3099.75439453125,0.0,1.0,0.0,0.0,2.15444278717041,0.0,10.7566661834717,0.0,2.86790466308594,0.0,0.0,0.0,3.53887033462524,0.0,0.0,0.0,14.9495706558228,0.0,0.959818780422211,9.3375186920166,0.0,0.461538463830948,0.0,7.38068819046021,0.0,0.193468108773232,0.0,0.0,5.49305438995361,0.0,0.0,0.0,0.0,3.94646501541138,0.0,0.0,0.0,0.0,0.0,2.84948754310608,0.0,0.0,0.0,0.0,0.0,19.3222351074219,0.707058846950531,0.0,1.0,1.86750531196594,0.0,0.0,0.288675129413605,7.78799343109131,-0.253778606653214,1.21023750305176,2.00016760826111,0.0,0.0,0.129099443554878,0.0,0.0,-0.156698942184448,0.897316217422485,0.0,5.70043992996216,4.92870712280273,-0.128369092941284,,0.0,0.215902388095856,0.0,0.0,0.0,7.74906301498413,0.0,3.80580282211304,0.288877040147781,0.357806622982025,11.5133409500122,0.0,0.288675129413605,558.0,0.0,0.0,,0.16666667163372,2.0,0.0,0.0,1601.0,0.0,0.0,,0.375888139009476,0.0,0.0,4.0,0.775881409645081,1.0,0.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,10.8488063812256,47.0,0.0,0.0,20.277099609375,0.0,3.0,0.0,0.0,7.0,18.4219207763672,0.0 +InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0,6.48526954650879,0.0,0.0,0.75,1.20311808586121,5.87138605117798,779.049987792969,59.5270042419434,0.0,0.0,0.0,5.03568744659424,0.0,21.1477851867676,0.0,68.0,965.32421875,0.0,3.69638276100159,0.0,34.4887542724609,0.0,0.468478739261627,0.0,2.23277378082275,52.6884498596191,1.0,0.0,0.0,0.0,1099.42736816406,1.25990116596222,0.25,1.0,0.0,0.0,1504.51257324219,0.475017875432968,34.456485748291,0.0,0.0,1525.52685546875,0.0,3.0,0.0,0.0,1074.53637695312,0.0,1.0,0.0,0.0,2.21879625320435,0.0,4.94145393371582,0.0,2.41852307319641,0.0,0.0,0.0,3.20628142356873,0.0,0.0,0.0,10.2831439971924,0.0,0.861542940139771,5.80563545227051,0.0,0.428571432828903,0.0,4.720055103302,0.0,0.310364365577698,0.0,0.0,3.85517859458923,0.0,0.0,0.0,0.0,1.92071497440338,0.0,0.0,0.0,0.0,0.0,1.31177186965942,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.38096958398819,0.0,3.0,0.671682357788086,0.598408460617065,0.0,0.0,4.67999982833862,-0.254723221063614,0.289488881826401,1.31037068367004,0.0,0.0,0.0,0.0,0.0,0.146929457783699,4.97323322296143,0.0,4.80735492706299,3.13647961616516,-0.106204174458981,,0.0,0.0215165745466948,0.0,0.0,0.0,4.97374963760376,0.0,2.34319519996643,0.000318187871016562,0.0946034938097,6.69922828674316,0.0,0.0,142.0,0.0,0.0,,0.0,1.0,0.0,0.0,280.0,0.0,0.0,52.5699996948242,0.0453609228134155,0.0,0.0,0.0,0.207632824778557,0.0,0.0,0.0,4.0,1.0,4.0,0.0,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.0,0.0,0.0,1.76976454257965,0.0,1.0,0.0,0.0,1.0,10.8783149719238,0.0 +InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,0.0,9.55774974822998,0.0,0.0,1.0,1.30111408233643,8.37817287445068,1141.06005859375,23.8178520202637,2.0,0.0,0.0,6.900803565979,0.0,24.0172805786133,0.0,100.0,1229.58532714844,0.0,5.9467568397522,3.0,33.7606239318848,0.0,0.414325267076492,0.0,4.19391441345215,36.3140907287598,2.0,0.0,0.0,0.0,1441.04516601562,2.66791248321533,0.200000002980232,1.0,0.0,0.0,2020.59594726562,1.5664256811142,38.8714981079102,1.09204828739166,0.0,2108.85620117188,0.0,5.0,1.0,0.0,2047.97839355469,0.0,0.0,0.0,0.0,1.17084240913391,0.0,4.25141477584839,0.0,1.79791593551636,0.0,0.0,0.0,2.12799715995789,0.0,0.0,0.0,11.8807916641235,0.0,0.567105054855347,6.38258934020996,0.0,0.5,0.0,4.6164813041687,0.0,0.120946258306503,0.0,0.0,3.13614439964294,0.0,0.0,0.0,0.0,2.27128291130066,0.0,0.0,0.0,0.0,0.0,1.29280471801758,0.0,0.0,0.0,0.16666667163372,0.0,16.3718814849854,0.705216407775879,0.0,3.0,0.69880086183548,0.516459047794342,0.0,0.0,7.31985712051392,-0.459374070167542,0.323824316263199,4.06585550308228,0.0,0.0,0.0,0.0,0.0,-0.0197418667376041,4.62200880050659,0.0456435456871986,5.32192802429199,3.23993349075317,0.345381289720535,,0.0,0.0631025731563568,0.0,0.0,0.0,5.73395729064941,0.0,3.62130188941956,-0.187968418002129,0.0876165553927422,8.35338401794434,0.0,0.0,256.0,0.0,0.0,,0.0,2.0,0.117851130664349,0.0,735.0,0.0,0.0,,0.253933906555176,0.0,0.0,3.0,0.321975260972977,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.15956974029541,31.0,0.0,0.0,9.96413612365723,0.0,2.0,0.0,0.0,3.0,14.6983060836792,0.0 +InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.0,12.9674510955811,0.0,1.0,0.833333313465118,3.33446025848389,12.8808031082153,925.119995117188,45.8987693786621,0.0,0.0,0.288675129413605,9.4638557434082,0.0,36.3236694335938,0.0,144.0,1592.0673828125,0.0,7.38552904129028,5.0,58.5253219604492,0.0,1.04390573501587,0.0,6.35984659194946,63.7974739074707,4.0,0.0,0.144337564706802,4.0,1893.42724609375,4.84142160415649,1.44224953651428,0.0,0.0,0.0,2698.53637695312,2.59478664398193,70.0388031005859,0.0,0.0,3003.16674804688,0.0,4.0,0.908560276031494,0.0,2861.79443359375,0.0,0.0,0.0,0.0,1.81182384490967,0.0,7.14635419845581,0.0,2.28189277648926,0.0,0.0,1.75394153594971,2.79999351501465,0.0,0.0,0.0,14.921350479126,0.0,0.895420014858246,8.06582641601562,0.0134987309575081,0.454545468091965,0.0,5.99667167663574,0.0,0.191200897097588,0.0,0.0,4.25312232971191,0.0,0.0,0.0,0.0,2.81618618965149,0.0,0.0,0.0,0.0,0.00449957698583603,1.95818734169006,1.0,0.0,0.0,0.0,0.0,24.2711067199707,0.623987972736359,0.0,1.0,1.12224113941193,0.0,0.0,0.0,9.87128162384033,-0.196905061602592,0.560302436351776,1.71464776992798,0.0,0.0,0.0,0.0,0.0,0.00249426579102874,1.61451458930969,0.0,5.80735492706299,6.07639122009277,-0.0490554161369801,,0.142857149243355,0.0448895953595638,0.0,0.0,0.0,8.34957599639893,0.0,5.79561042785645,0.0812560245394707,0.0917475074529648,12.7470693588257,0.0,0.0,490.0,0.0,0.0,,0.0,0.0,0.0,0.0,1865.0,0.0,0.0,94.879997253418,0.12359693646431,0.0,0.0,7.0,0.308198094367981,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,5.49318552017212,48.0,0.0,0.0,15.3983068466187,0.0,1.0,1.32209503650665,0.0,2.0,21.2232494354248,0.0 +InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,0.0,7.51596832275391,0.0,0.0,0.800000011920929,1.94968259334564,7.44143295288086,1056.02001953125,17.1344566345215,1.0,1.0,0.25,5.27386426925659,0.0,17.9965553283691,0.0,84.0,1111.56408691406,0.0,4.79595565795898,3.0,26.8272018432617,0.0,0.164266422390938,0.0,3.64696288108826,25.1627388000488,0.0,0.0,0.0,0.0,1295.2197265625,2.4912314414978,0.0,0.0,0.0,0.0,1856.58715820312,1.68680465221405,21.9965553283691,0.0,0.0,1763.73461914062,0.0,5.0,0.0,0.0,1356.21643066406,0.0,0.0,0.0,0.0,1.29027354717255,0.0,3.30192732810974,0.0,2.10364699363708,0.0,0.0,1.43721640110016,2.38561940193176,0.0,0.0,0.0,10.4247560501099,0.0,1.18406677246094,5.76529026031494,0.144337564706802,0.444444447755814,0.0,4.81444072723389,0.0,0.0625,0.0,0.0,2.76106548309326,0.0,0.0,0.0,0.0,2.21726036071777,0.0,0.0,0.0,0.0,0.0,1.34949052333832,1.0,0.0,0.0,0.0,0.0,12.4567470550537,0.229020357131958,0.0,4.0,0.802255868911743,1.17047572135925,0.0,0.0,4.7039999961853,-0.106666088104248,0.429923564195633,5.01582050323486,0.0,0.0,0.0,0.0,0.0,-0.0269907116889954,4.5214262008667,0.0,5.0,2.73131132125854,0.00182209792546928,,1.80720400810242,0.0420984588563442,0.0,0.0,0.0,4.94963073730469,0.0,2.83111119270325,-0.0233610067516565,0.108837112784386,6.79439353942871,0.0,0.0,223.0,0.0,0.0,,0.0,1.0,0.0,0.0,425.0,0.0,0.0,,0.116153903305531,0.0,0.0,3.0,0.347887694835663,1.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.24283146858215,24.0,0.0,0.0,9.20227718353271,0.0,0.0,1.56207597255707,0.0,1.0,11.7591485977173,0.0 +InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,2.64273452758789,0.0,4.0,0.5,0.666666686534882,2.48803377151489,19.0400009155273,36.8510131835938,0.0,0.0,0.0,1.33333337306976,0.0,12.8069496154785,0.0,22.0,362.415679931641,0.0,0.0,0.0,29.2324562072754,0.0,0.333333343267441,0.0,0.0,34.8510131835938,0.0,0.0,0.0,0.0,350.808044433594,0.0,0.0,0.0,0.0,0.0,342.378082275391,0.0,0.0,0.0,0.0,172.777877807617,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.94381725788116,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.69027423858643,0.0,0.857142865657806,2.95194792747498,0.0,0.333333343267441,0.0,2.99647283554077,0.0,0.551020383834839,0.0,0.0,1.71428573131561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.20918470621109,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,-0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.104592353105545,0.0,0.0,3.58496260643005,1.33333337306976,0.0697282329201698,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0 +InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.0,8.98607063293457,0.0,0.0,0.75,1.73618686199188,8.79903984069824,883.049987792969,23.1854400634766,0.0,0.0,0.0,7.38778877258301,0.0,23.0766162872314,0.0,106.0,1298.21545410156,0.0,6.46965074539185,2.0,36.0973320007324,0.0,0.53572005033493,0.0,5.68020391464233,40.6512336730957,2.0,0.0,0.0,1.0,1596.94848632812,4.28028917312622,0.944940805435181,1.0,0.0,0.0,2410.76220703125,3.12058901786804,39.4492454528809,0.0,0.0,2585.56689453125,0.0,2.0,0.0,0.0,2085.69165039062,0.0,1.0,0.0,0.0,1.73547291755676,0.0,11.302638053894,0.0,2.52521157264709,0.0,0.0,0.0,3.61139154434204,0.0,0.0,0.0,10.5196094512939,0.0,0.780680179595947,6.34832191467285,0.0,0.428571432828903,0.0,5.25621271133423,0.0,0.18280827999115,0.0,0.0,4.06366586685181,0.0,0.0,0.0,0.0,3.04266119003296,0.0,0.0,0.0,0.0,0.0,2.40812182426453,0.0,0.0,0.0,0.0,0.0,13.9591836929321,0.51148909330368,0.0,1.0,1.54974961280823,0.0,0.0,0.0,5.080078125,-0.142173394560814,0.964314520359039,1.47342324256897,0.0,0.0,0.0,0.0,0.0,-0.036917682737112,2.21649074554443,0.0,5.24792766571045,4.05813121795654,-0.315397083759308,,0.0,0.0759299695491791,0.0,0.0,0.0,6.79073429107666,0.0,2.27555561065674,0.25272935628891,0.190698266029358,10.9176359176636,0.0,0.0,240.0,0.0,0.0,,0.0,2.0,0.0,0.0,600.0,0.0,0.0,,0.156472027301788,0.0,0.0,4.0,0.481190651655197,1.0,0.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,3.41702961921692,36.0,0.0,0.0,15.299859046936,0.0,1.0,0.0,0.0,3.0,13.7316865921021,0.0 +InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,0.0,9.3760290145874,0.0,1.0,0.800000011920929,2.32824087142944,9.22469139099121,1141.06005859375,30.3416557312012,1.0,0.0,0.288675129413605,6.75450992584229,1.0,25.1389274597168,0.0,102.0,1222.9228515625,0.0,4.782310962677,6.0,37.5021171569824,0.0,0.636082768440247,0.0,3.61370658874512,35.7742614746094,0.0,0.0,0.16666667163372,0.0,1395.57861328125,2.35476040840149,0.0,0.0,0.0,0.0,1901.00366210938,1.45804238319397,32.7127952575684,0.333333343267441,0.0,1744.56201171875,0.0,4.0,0.0,0.0,1636.61267089844,0.0,1.0,0.0,0.0,1.79517495632172,0.0,2.10257887840271,0.0,1.72976577281952,0.0,0.0,1.4622209072113,1.87642705440521,0.0,0.0,0.0,12.4497985839844,0.0,1.82510936260223,6.69934225082397,0.288675129413605,0.444444447755814,0.0,6.08512544631958,0.0,0.252928555011749,0.0,0.0,3.17718720436096,0.0,0.0,0.0,0.0,1.81821703910828,0.0,0.0,0.0,0.0,0.0745356008410454,1.18180680274963,1.0,0.0,0.0,0.0,0.0,16.3718814849854,0.453894764184952,0.0,3.0,0.622088432312012,1.5,0.0,0.0,6.84000015258789,-0.248806640505791,0.308745533227921,2.93766689300537,0.0,0.0,0.0,0.0,0.0,-0.0342493914067745,3.04879641532898,0.0298142395913601,5.32192802429199,3.81979632377625,0.0941935926675797,,3.0,0.0449910387396812,0.0,0.0,0.0,4.62952470779419,0.0,4.4963264465332,-0.0758185014128685,0.059802632778883,6.47435474395752,0.0,0.0,305.0,0.0,0.0,,0.0,0.0,0.144337564706802,1.0,802.0,0.0,0.0,60.1699981689453,0.16666667163372,0.0,0.0,2.0,0.249296993017197,0.0,0.0,0.5,7.0,0.0,2.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.35397911071777,27.0,3.0,0.0,8.45763683319092,3.0,0.0,1.17203116416931,0.0,0.0,14.7507123947144,0.0 +InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,0.0,10.66823387146,0.0,0.0,1.0,1.08251559734344,8.8524751663208,2038.05004882812,30.8111476898193,1.0,0.0,0.0,7.11196231842041,0.0,28.0554981231689,0.0,106.0,1601.94946289062,0.0,6.21246337890625,0.0,35.8306770324707,0.0,0.296023726463318,0.0,4.68354272842407,39.6610488891602,2.0,0.0,0.0,0.0,1829.66186523438,3.1129903793335,0.25,0.0,1.0,0.0,2444.97412109375,2.0134174823761,42.7083549499512,0.400000005960464,0.0,2567.93286132812,0.0,5.0,0.0,0.0,2340.74169921875,0.0,0.0,0.0,0.0,1.58955371379852,0.0,7.13593721389771,0.0,2.61138033866882,0.0,0.0,0.0,3.32676243782043,0.0,0.0,0.0,14.4681510925293,0.0,0.628559231758118,9.57429885864258,0.0,0.5,0.0,7.28036165237427,0.0,0.141514807939529,0.0,0.0,5.69771766662598,0.0,0.0,0.0,0.0,4.63077735900879,0.0,0.0,0.0,0.0,0.0,3.5913724899292,0.0,0.0,0.0,0.0,0.0,18.3402652740479,0.385847330093384,0.0,2.0,1.98993325233459,0.142857149243355,0.0,0.0,9.33333301544189,-0.0798235014081001,1.34679663181305,3.05166077613831,0.0,0.0,0.0,0.0,0.0,-0.050405390560627,2.15865564346313,0.0,5.45943164825439,2.68069767951965,-0.134456500411034,,0.0,0.212861090898514,0.0,0.0,0.0,4.97807788848877,0.0,4.99671268463135,-0.0170368682593107,0.170400381088257,6.81432247161865,0.0,0.0,403.0,0.0,0.0,,0.0,4.0,0.0,0.0,1086.0,0.0,0.0,,0.157617628574371,0.0,0.0,0.0,0.234186708927155,3.0,0.0,0.0,6.0,1.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,8.3165111541748,33.0,0.0,0.0,16.4871616363525,0.0,0.0,0.0,0.0,9.0,15.9493827819824,0.0 +InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,0.0,15.8674125671387,0.0,0.0,1.0,2.20076751708984,14.1454849243164,2308.07006835938,39.4619522094727,3.0,0.0,0.0,10.747706413269,0.0,38.6543998718262,0.0,164.0,1943.15148925781,0.0,9.33768463134766,13.0,54.977783203125,0.0,0.328567415475845,0.0,6.92393779754639,55.2004165649414,1.0,1.0,0.0,2.0,2234.08203125,4.2248272895813,0.0,1.0,0.0,0.0,2992.16235351562,3.40835618972778,59.1391677856445,0.650697648525238,0.0,3115.00561523438,0.0,2.0,0.0,0.0,2985.16015625,0.0,0.0,1.0,0.0,1.62817847728729,0.0,10.4581613540649,0.0,2.15611481666565,0.0,0.0,0.0,2.15424823760986,0.0,0.0,0.0,18.1510906219482,0.0,0.953950762748718,10.348219871521,0.0,0.5,0.0,7.60285806655884,0.0,0.144641861319542,0.0,0.0,4.87599515914917,0.0,0.0,0.0,0.0,3.37387704849243,0.0,0.0,0.0,0.0,0.0,2.0341055393219,0.0,0.0,0.0,0.400594353675842,0.0,27.5853061676025,0.901953339576721,0.0,2.0,1.02680778503418,0.5,0.0,0.0,13.9212312698364,-0.564784824848175,0.661011695861816,3.71375250816345,0.0,0.0,0.0,0.0,0.0,0.138504534959793,4.67043685913086,0.0,6.04439401626587,4.16750335693359,0.0785818919539452,,0.0,0.087630569934845,0.0,0.0,0.0,7.20991086959839,0.0,8.56123638153076,-0.178945422172546,0.0678500458598137,8.89297485351562,0.0,0.0,941.0,0.0,1.0,,0.0,1.0,0.0,0.0,3560.0,0.0,0.0,68.5500030517578,0.268728733062744,0.0,0.0,5.0,0.286244958639145,0.0,0.0,0.0,17.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,17.0665702819824,49.0,0.0,0.0,27.529483795166,0.0,0.0,0.0,0.0,0.0,23.7943172454834,0.0 +InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,5.27249097824097,0.0,0.0,0.666666686534882,2.43428707122803,6.05451250076294,352.059997558594,27.3533821105957,0.0,0.0,0.40824830532074,4.62899303436279,0.0,28.9047393798828,2.0,64.0,1133.42126464844,0.0,2.45323276519775,0.0,34.2243843078613,0.0,0.888071179389954,0.0,1.91871500015259,33.4524269104004,4.0,0.0,0.235702261328697,0.0,1301.27233886719,0.788675129413605,1.62865054607391,0.0,0.0,0.0,1954.45104980469,0.20833332836628,21.5539665222168,0.0,0.0,1747.31066894531,0.0,4.0,0.0,0.0,748.698120117188,0.0,0.0,0.0,0.0,2.93629193305969,0.0,1.0,0.0,3.81399273872375,0.0,0.0,0.0,5.22934675216675,0.0,0.0,0.0,7.78142642974854,0.0,1.28307926654816,5.2593731880188,0.102189891040325,0.400000005960464,0.0,5.27919578552246,0.0,0.510542154312134,0.0,0.0,4.37070941925049,0.0,0.0,0.0,0.0,2.87352848052979,0.0,0.0,0.0,0.0,0.0510949455201626,2.05656957626343,0.0,0.0,0.0,0.0,0.0,10.0833330154419,0.324301987886429,0.0,2.0,0.98984706401825,0.333333343267441,0.0,0.0,2.75,-0.0540415570139885,0.247461766004562,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.0306772291660309,2.82842707633972,0.0,4.58496236801147,4.67830371856689,-0.144587486982346,,0.0,0.0939849615097046,0.0,0.0,0.0,5.56049585342407,0.0,1.70132327079773,-0.192828223109245,0.341446727514267,7.9629077911377,0.0,0.0,94.0,0.0,0.0,,0.0,2.0,0.0,0.0,172.0,0.0,0.0,,0.0416666679084301,0.0,0.0,0.0,0.25,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,20.0,0.0,0.0,1.63299322128296,0.0,0.0,0.0,0.0,2.0,9.56891441345215,0.0 +InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.0,9.96923446655273,0.0,1.0,1.0,1.59969234466553,9.14257907867432,541.070007324219,33.9857559204102,0.0,0.0,0.0,6.93541383743286,0.0,26.4442329406738,0.0,104.0,1115.69921875,0.0,5.85111379623413,7.0,39.0816497802734,0.0,0.235702261328697,0.0,3.80189442634583,40.0517578125,1.0,0.0,0.0,2.0,1262.02917480469,2.36154246330261,0.25,1.0,0.0,0.0,1647.515625,1.27455353736877,39.5063323974609,0.0,0.0,1555.09802246094,0.0,0.0,0.0,0.0,1260.04211425781,0.0,1.0,0.0,0.0,0.82417219877243,0.0,6.37222766876221,0.0,0.906366407871246,0.0,0.0,0.0,0.894934296607971,0.0,0.0,0.0,11.2339496612549,0.0,0.539568066596985,6.13524007797241,0.0,0.5,0.0,4.40555047988892,0.0,0.0397772379219532,0.0,0.0,2.74128437042236,0.0,0.0,0.0,0.0,1.67415964603424,0.0,0.0,0.0,0.0,0.0,1.02911341190338,0.0,0.0,0.0,0.0,0.0,17.3553714752197,0.536530315876007,0.0,0.0,0.438368439674377,0.0,0.0,0.0,8.0222225189209,-0.276655852794647,0.189631953835487,0.0,0.0,0.0,0.0,0.0,0.0,0.207956165075302,0.0,0.0,5.39231729507446,3.00305604934692,-0.385907799005508,,0.0,0.0518340393900871,0.0,0.0,0.0,5.14320707321167,0.0,5.0,0.299839466810226,0.075598880648613,6.05717945098877,0.0,0.0,408.0,0.0,0.0,,0.0,2.0,0.0,0.0,1020.0,0.0,0.0,61.689998626709,0.151374712586403,0.0,0.0,5.0,0.317625373601913,0.0,0.0,0.5,11.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.9417290687561,30.0,0.0,0.0,12.8046846389771,0.0,0.0,0.0,0.0,0.0,15.4054126739502,0.0 +InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.0,7.61339235305786,0.0,0.0,1.0,1.10517168045044,6.61897611618042,721.049987792969,18.6289024353027,1.0,1.0,0.0,4.47630262374878,0.0,18.1595726013184,0.0,72.0,782.190612792969,0.0,3.18331098556519,4.0,23.237943649292,0.0,0.0,0.0,2.54541063308716,20.6575717926025,0.0,0.0,0.0,0.0,842.194885253906,1.54065799713135,0.0,0.0,0.0,0.0,1031.74621582031,1.03473269939423,18.3806686401367,0.5,0.0,935.954772949219,0.0,0.0,0.0,0.0,803.711669921875,0.0,1.0,0.0,0.0,0.40736648440361,0.0,1.19055080413818,0.0,0.394677221775055,0.0,0.0,0.0,0.419073104858398,0.0,0.0,0.0,9.58385372161865,0.0,0.44160071015358,4.75847434997559,0.0,0.5,0.0,3.31377935409546,0.0,0.0,0.0,0.0,1.65579080581665,0.0,0.0,0.0,0.0,0.960492789745331,0.0,0.0,0.0,0.0,0.0,0.639119148254395,0.0,0.0,0.0,0.0,0.0,14.0625,0.472460955381393,0.0,3.0,0.280723690986633,0.512992799282074,0.0,0.0,7.34999990463257,-0.402383655309677,0.151393130421638,2.96148872375488,0.0,0.0,0.0,0.0,0.0,0.312707245349884,1.81985867023468,0.0,5.0,1.53058302402496,-0.211519166827202,,0.0,0.0277777779847383,0.0,0.0,0.0,1.89444768428802,0.0,5.77777767181396,0.105948247015476,0.0237628296017647,2.42195320129395,0.0,0.0,238.0,0.0,0.0,,0.0,1.0,0.0,0.0,500.0,0.0,0.0,57.4199981689453,0.0833333358168602,0.0,0.0,2.0,0.117851130664349,0.0,0.0,0.16666667163372,6.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.32963848114014,18.0,0.0,0.0,6.45510816574097,0.0,1.0,0.0,0.0,0.0,11.9662551879883,0.0 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,,9.70190715789795,,,0.857142865657806,0.743570029735565,7.55829763412476,1384.0400390625,23.0978755950928,,0.0,0.0,5.86270046234131,,21.9925518035889,,88.0,1005.46380615234,,4.46201848983765,4.0,27.5414905548096,0.0,0.248005643486977,,3.31807971000671,29.9851036071777,,0.0,0.0,,1093.39733886719,2.07509207725525,0.200000002980232,2.0,,,1343.42150878906,1.24196720123291,31.3134708404541,1.26491105556488,,1391.48449707031,,4.0,0.0,,1276.85510253906,,,0.0,,0.505391359329224,0.0,3.96540641784668,,0.659422278404236,,0.0,0.0,0.714704036712646,,,,12.1850347518921,0.0,0.227670907974243,7.13541078567505,0.0,0.461538463830948,0.0,4.52452898025513,0.0,0.0448895953595638,,0.0,2.82898664474487,0.0,,0.0,,1.61302578449249,0.0,0.0,,,0.0,0.969862282276154,0.0,,0.0,0.200000002980232,,18.0499992370605,0.536539912223816,,2.0,0.51934140920639,0.0769230797886848,0.0,0.0,10.6875,-0.324921071529388,0.285608470439911,3.55308365821838,,,0.0,,,0.174015462398529,1.24957597255707,0.0,5.32192802429199,1.94548285007477,-0.0762209370732307,,0.0,0.0277777779847383,,0.0,0.0,3.09814167022705,,6.54934597015381,-0.297149538993835,0.0277777779847383,4.37448453903198,0.0,0.0,370.0,0.0,0.0,,0.0,2.0,0.0,0.0,912.0,0.0,,52.5999984741211,0.0833333358168602,0.0,,2.0,0.0962250456213951,0.0,,0.0,8.0,0.0,0.0,,0.0,0.0,,,,2.0,,0.0,,0.0,10.3424243927002,26.0,0.0,0.0,11.9466505050659,0.0,0.0,0.0,,6.0,14.7946825027466, +InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,1.91421353816986,0.0,0.0,0.5,0.0,1.0,69.0199966430664,5.54893827438354,0.0,0.0,0.0,0.5,0.0,3.66418385505676,0.0,10.0,65.5588302612305,0.0,0.0,0.0,2.66418385505676,0.0,0.0,0.0,0.0,1.77446901798248,0.0,0.0,0.0,0.0,52.427791595459,0.0,0.333333343267441,0.0,0.0,0.0,31.4948768615723,0.0,0.0,0.0,0.0,11.8465032577515,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.30864071846008,0.0,0.0,1.13245558738708,0.0,0.333333343267441,0.0,0.447213590145111,0.0,0.0,0.0,0.0,0.100000001490116,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.19018229842186,0.0,0.0,0.0,0.0,0.0,0.0,3.0,-0.0475455746054649,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.0950911492109299,0.0,0.0,3.0,0.0,0.0475455746054649,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,,0.0,0.0,0.0,0.0,10.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,3.41421365737915,0.0 +InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.0,9.69863700866699,0.0,1.0,0.800000011920929,1.24692618846893,8.13088130950928,1064.05004882812,29.1527061462402,0.0,0.0,0.102062076330185,6.78417205810547,1.0,24.308837890625,0.0,98.0,1324.32653808594,0.0,5.27333498001099,6.0,33.4543762207031,0.0,0.216506347060204,0.0,3.87280654907227,33.2329559326172,0.0,1.0,0.0510310381650925,0.0,1522.71923828125,2.6376621723175,0.0,0.0,0.0,0.0,2070.80151367188,1.68101370334625,32.9735794067383,0.0,0.0,2076.84423828125,0.0,2.0,0.0,0.0,1949.82983398438,0.0,0.0,1.0,0.0,1.47246980667114,0.0,0.333333343267441,0.0,1.9562246799469,0.0,0.0,1.0,2.07940077781677,0.0,0.0,0.0,12.2152767181396,0.0,0.780741930007935,7.0751576423645,0.0625,0.444444447755814,0.0,5.33385324478149,0.0,0.100592233240604,0.0,0.365148365497589,3.71840023994446,0.0,0.0,0.25,0.0,2.43487787246704,0.0,0.0,0.0,0.0,0.020833333954215,1.68459987640381,1.0,0.0,0.0,0.0,0.0,16.3718814849854,0.301316291093826,0.0,1.0,1.01679933071136,0.0,0.0,0.0,7.85204076766968,-0.140288412570953,0.52060866355896,2.45190572738647,0.0,0.0,0.0,0.0,0.0,0.00736798904836178,0.31622776389122,0.0298142395913601,5.32192802429199,2.98497295379639,-0.0501755140721798,,0.25,0.0488596297800541,0.0,0.0,0.0,4.78946590423584,0.0,4.25,0.0763964727520943,0.0559268556535244,5.70177936553955,0.0,0.0,291.0,0.0,1.0,,0.0,0.0,0.144337564706802,1.0,791.0,0.0,0.0,,0.185395404696465,0.0,0.0,2.0,0.176031038165092,0.0,0.0,0.5,8.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,15.7085065841675,28.0,3.0,0.0,7.76046514511108,3.0,0.0,5.38346910476685,0.0,4.0,14.4244394302368,0.0 +InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,0.0,10.3738040924072,0.0,0.0,1.0,3.33808398246765,10.9928312301636,1175.10998535156,35.2145195007324,0.0,0.0,0.288675129413605,7.02354145050049,0.0,34.9408378601074,1.0,116.0,1601.95385742188,0.0,5.75495624542236,2.0,45.5904998779297,0.0,1.05515933036804,0.0,4.68422794342041,48.3741340637207,6.0,0.0,0.144337564706802,0.0,1880.13195800781,3.88191843032837,3.1143274307251,0.0,0.0,0.0,2746.41015625,1.59969186782837,58.9513359069824,0.0,0.0,3009.93505859375,0.0,4.0,0.908560276031494,0.0,2990.80493164062,0.0,0.0,0.0,0.0,2.14605331420898,0.0,6.35979080200195,0.0,2.999183177948,0.0,0.0,0.0,3.39197254180908,0.0,0.0,0.0,13.5449914932251,0.0,1.35506510734558,7.52378988265991,0.0417188480496407,0.5,0.0,6.34162855148315,0.0,0.310302168130875,0.0,0.0,3.63772749900818,0.0,0.0,0.56462162733078,0.0,2.70903849601746,0.0,1.0,0.0,0.0,0.0139062823727727,1.62452936172485,0.0,0.0,0.0,0.0,0.0,21.043478012085,0.407554924488068,0.0,4.0,0.939735293388367,1.88988161087036,0.0,0.0,7.92000007629395,-0.063540555536747,0.491517186164856,1.60000002384186,0.0,0.0,0.0,0.0,0.0,-0.0442717224359512,7.77664518356323,0.0,5.52356195449829,5.45274448394775,0.0297888834029436,,0.0,0.020833333954215,0.0,0.0,0.0,7.7232494354248,0.0,4.9886622428894,-0.114914834499359,0.0460156425833702,11.4156951904297,0.0,0.0,275.0,0.0,0.0,,0.0,0.0,0.0,0.0,1042.0,0.0,0.0,163.419998168945,0.0555555559694767,0.0,0.0,4.0,0.124002821743488,0.0,0.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.5,39.0,0.0,0.0,5.60793161392212,0.0,1.0,0.0,0.0,0.0,18.1103668212891,0.0 +InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.0,6.61339235305786,0.0,1.0,1.0,1.10517168045044,5.96255350112915,718.059997558594,23.5126934051514,0.0,0.0,0.0,3.63973236083984,0.0,17.6135902404785,0.0,64.0,820.031860351562,0.0,3.40121817588806,0.0,25.9030170440674,0.0,0.0,0.0,2.16166663169861,21.7315120697021,0.0,0.0,0.0,0.0,895.083557128906,1.70418262481689,0.0,0.0,0.0,0.0,1123.84509277344,0.670489072799683,25.4038944244385,0.0,0.0,1023.17156982422,0.0,4.0,0.0,0.0,886.213745117188,0.0,0.0,0.0,0.0,0.485017627477646,0.0,2.38110160827637,0.0,0.697168111801147,0.0,0.0,0.0,0.655602872371674,0.0,0.0,0.0,9.39012813568115,0.0,0.533665716648102,5.11545133590698,0.0,0.5,0.0,3.60706901550293,0.0,0.0,0.0,0.0,1.68543088436127,0.0,0.0,0.0,0.0,1.23819923400879,0.0,0.0,0.0,0.0,0.0,0.682373344898224,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.360783010721207,0.0,3.0,0.463609933853149,0.595275402069092,0.0,0.0,5.77777767181396,-0.337742358446121,0.144208952784538,0.819827675819397,0.0,0.0,0.0,0.0,0.0,0.359437346458435,3.46729731559753,0.0,4.80735492706299,1.30262875556946,-0.39618182182312,,0.0,0.0180421955883503,0.0,0.0,0.0,2.45553708076477,0.0,4.3878116607666,0.28693875670433,0.0365953594446182,2.7310836315155,0.0,0.0,166.0,0.0,0.0,,0.0,2.0,0.0,0.0,319.0,0.0,0.0,,0.0680413842201233,0.0,0.0,0.0,0.164266422390938,0.0,0.0,4.0612621307373,1.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,16.0,0.0,0.0,1.07456994056702,0.0,0.0,0.0,0.0,1.0,10.5520420074463,0.0 +InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,0.0,15.9310474395752,0.0,0.0,0.909090936183929,3.30622220039368,15.1101484298706,6447.02978515625,36.3234062194824,2.0,0.0,0.176776692271233,10.9834671020508,0.0,36.6604614257812,0.0,168.0,2360.58813476562,0.0,8.41244316101074,0.0,52.763298034668,0.0,0.480936348438263,0.0,6.65273094177246,55.3209190368652,1.0,0.0,0.0,0.0,2677.45654296875,5.04190731048584,0.0,1.0,0.0,0.0,3676.16918945312,2.93324780464172,52.988826751709,0.534522473812103,0.0,3893.51318359375,0.0,9.0,0.0,0.0,3534.02685546875,0.0,0.0,0.0,0.0,3.52833533287048,0.0,9.34417724609375,0.0,4.37460660934448,0.0,0.0,2.19392013549805,5.23498916625977,0.0,0.0,0.0,23.7349700927734,0.0,2.27511954307556,13.931923866272,0.102062076330185,0.476190477609634,0.0,12.0156393051147,0.0,0.201282918453217,0.0,0.0,8.08390712738037,0.0,0.0,0.0,0.0,5.55687665939331,0.0,0.0,0.0,0.0,0.0,3.8485734462738,1.0,0.0,0.0,0.200000002980232,0.0,30.225305557251,0.422353774309158,0.0,9.0,2.95050573348999,3.91190552711487,0.0,0.0,14.0741357803345,-0.21318507194519,1.50791144371033,14.1907005310059,0.0,0.0,0.0,0.0,0.0,0.0147378034889698,14.5930967330933,0.0,6.08746290206909,5.73563528060913,-0.0141646340489388,,1.58651328086853,0.0411405190825462,0.0,0.0,0.0,8.45338439941406,0.0,9.43638515472412,-0.0615459084510803,0.1397545337677,12.3072719573975,0.0,0.0,1118.0,0.0,0.0,,0.0,1.0,0.0,0.0,4371.0,0.0,0.0,,0.0959625989198685,0.0,0.0,6.0,0.358312129974365,0.0,0.0,0.0,13.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,13.1348848342896,52.0,0.0,0.0,17.738374710083,0.0,0.0,2.88299560546875,0.0,11.0,25.4658908843994,0.0 +InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.0,7.50414896011353,0.0,0.0,0.800000011920929,1.63090085983276,6.74671363830566,436.079986572266,32.0105018615723,3.0,0.0,0.176776692271233,5.32280158996582,0.0,31.4600963592529,0.0,76.0,693.707824707031,0.0,3.29462146759033,4.0,39.1643333435059,0.0,0.16666667163372,0.0,2.34263110160828,34.4845085144043,2.0,0.0,0.0,0.0,775.851684570312,1.48297488689423,0.5,0.0,0.0,1.0,1011.31475830078,0.919575989246368,26.6522636413574,0.825481832027435,0.0,941.282531738281,0.0,0.0,0.0,0.0,714.598388671875,1.0,0.0,0.0,0.0,1.95733618736267,0.0,0.333333343267441,0.0,1.89544641971588,0.0,0.0,0.0,1.34018862247467,0.0,0.0,0.0,10.3642416000366,0.0,1.09271574020386,6.71707820892334,0.111803397536278,0.444444447755814,0.0,5.80359888076782,0.0,0.0124225998297334,0.0,0.0,4.15885210037231,0.0,0.0,0.0,0.0,1.84313929080963,0.0,0.0,0.0,0.0,0.0,1.06243455410004,0.0,0.0,0.0,1.5,0.0,14.0625,0.498663574457169,0.0,2.0,0.536446928977966,0.25,0.0,0.0,6.07438039779663,-0.379988461732864,0.349500179290771,1.46059346199036,0.0,0.0,0.0,0.0,0.0,0.360975921154022,0.755928933620453,0.0,5.0,3.17546796798706,-0.271537154912949,,0.0,0.0277777779847383,0.0,0.0,0.0,3.61139726638794,0.0,4.07679986953735,0.000108863561763428,0.0237628296017647,3.32441973686218,0.0,0.0,220.0,0.0,0.0,,0.0,0.0,0.0,0.0,473.0,0.0,0.0,115.410003662109,0.0833333358168602,0.0,0.0,2.0,0.107038088142872,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.30192732810974,22.0,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0,0.0,12.1817979812622,0.0 +InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.0,5.66390228271484,0.0,0.0,1.0,0.84120112657547,4.91503524780273,309.059997558594,15.4033708572388,0.0,0.0,0.0,3.71449995040894,1.0,14.4361352920532,0.0,56.0,459.26708984375,0.0,2.96512889862061,1.0,19.4878330230713,0.0,0.287863373756409,0.0,1.96538686752319,18.183126449585,2.0,0.0,0.0,0.0,516.851135253906,0.977339208126068,0.721124768257141,0.0,0.0,0.0,682.207336425781,0.250682771205902,16.5980396270752,0.0,0.0,559.824462890625,0.0,6.0,0.5,0.0,384.848175048828,0.0,1.0,0.0,0.0,0.610594511032104,0.0,0.5,0.0,0.77232825756073,0.0,0.0,0.0,0.638434052467346,0.0,0.0,0.0,6.59691476821899,0.0,0.274059772491455,3.43890500068665,0.0,0.5,0.0,2.29596590995789,0.0,0.0653902590274811,0.0,0.0,1.54469537734985,0.0,0.0,0.0,0.0,0.978368282318115,0.0,0.0,0.0,0.0,0.0,0.458048462867737,0.0,0.0,0.0,0.0,0.0,10.0833330154419,0.329452127218246,0.0,1.0,0.147138029336929,0.0,0.0,0.0,4.296875,-0.152269244194031,0.0412522330880165,0.908560276031494,0.0,0.0,0.0,0.0,0.0,-0.0802217423915863,1.15470051765442,0.0288675129413605,4.58496236801147,1.94407677650452,0.165720090270042,,0.0,0.0621898733079433,0.0,0.0,0.0,2.91585254669189,0.0,2.25,-0.0880926698446274,0.0674257501959801,3.52169752120972,0.0,0.0,109.0,0.0,0.0,,0.0,0.0,0.0962250456213951,0.0,193.0,0.0,0.0,83.870002746582,0.219821989536285,0.0,0.0,2.0,0.322104275226593,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.31037068367004,15.0,2.0,0.0,2.94168281555176,2.0,0.0,0.0,0.0,2.0,9.13782787322998,0.0 +InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.0,10.6200456619263,0.0,2.0,0.800000011920929,1.52712869644165,9.52598857879639,834.049987792969,38.9199523925781,0.0,0.0,0.0962250456213951,8.29075717926025,0.0,28.9003086090088,0.0,116.0,1731.29638671875,0.0,6.78583812713623,11.0,43.4955825805664,0.0,0.688258171081543,0.0,5.46850252151489,50.4159812927246,0.0,0.0,0.135508760809898,0.0,2062.7822265625,3.35092282295227,0.0,0.0,0.0,0.0,2963.90893554688,2.2491466999054,51.8389778137207,0.0,0.0,3250.35375976562,0.0,2.0,0.0,0.0,3018.0625,0.0,1.0,0.0,0.0,1.76092565059662,0.0,3.5395290851593,0.0,2.47250819206238,0.0,0.0,3.29876971244812,3.08598327636719,0.0,0.0,0.0,12.960280418396,0.0,0.821686208248138,7.36636352539062,0.0279508493840694,0.444444447755814,0.0,5.66793870925903,0.0,0.213764876127243,0.0,0.0,4.08555698394775,0.0,0.0,0.0,0.0,2.80778479576111,0.0,0.0,0.0,0.0,0.0267026145011187,1.93493592739105,1.0,0.0,0.0,0.0,0.0,16.84375,0.284759163856506,0.0,0.0,1.02913534641266,0.0,0.0,0.0,7.2664361000061,-0.130075514316559,0.573522448539734,0.0,0.0,0.0,0.0,0.0,0.0,0.0577334575355053,0.0,0.0,5.45943164825439,4.19486522674561,-0.134110257029533,,0.0,0.0748005658388138,0.0,0.0,0.0,7.2463264465332,0.0,3.44047069549561,0.130772277712822,0.100394360721111,10.7125568389893,0.0,0.0,333.0,0.0,0.0,,0.0,0.0,0.0,0.0,942.0,0.0,0.0,,0.268728733062744,0.0,0.0,5.0,0.301031023263931,0.0,0.0,0.5,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,14.0052347183228,38.0,0.0,0.0,18.0313930511475,2.0,0.0,4.18404912948608,0.0,0.0,15.5791397094727,0.0 +InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,0.0,7.71954536437988,0.0,2.0,0.833333313465118,0.781474411487579,6.32801246643066,385.049987792969,33.3344345092773,1.0,0.0,0.0,4.33117723464966,0.0,21.232120513916,0.0,70.0,803.087219238281,0.0,3.38026475906372,4.0,27.4010753631592,0.0,0.0,0.0,2.29065799713135,24.6821365356445,0.0,0.0,0.0,0.0,851.584594726562,1.44686317443848,0.0,0.0,0.0,0.0,996.670837402344,0.779138445854187,23.6706695556641,0.5,0.0,879.089599609375,0.0,2.0,0.0,0.0,713.855102539062,0.0,1.0,2.0,0.0,0.370448738336563,0.0,1.19055080413818,0.0,0.448966205120087,0.0,0.0,0.0,0.410016417503357,0.0,0.0,0.0,9.79407691955566,0.0,0.304342657327652,5.31082391738892,0.0,0.454545468091965,0.0,3.35380482673645,0.0,0.0,0.0,0.0,1.86692380905151,0.0,0.0,0.0,0.0,1.16631376743317,0.0,0.0,0.0,0.0,0.0,0.624105930328369,0.0,0.0,0.0,0.0,0.0,14.0625,0.42637899518013,0.0,0.0,0.297938764095306,0.0,0.0,0.0,8.14404392242432,-0.346715092658997,0.116120301187038,0.0,0.0,0.0,0.0,0.0,0.0,0.227757856249809,0.0,0.0,5.0,1.12162148952484,-0.0908394083380699,,0.0,0.0277777779847383,0.0,0.0,0.0,1.73492097854614,0.0,6.36999988555908,-0.0317845158278942,0.043919637799263,1.96626496315002,0.0,0.0,273.0,0.0,0.0,,0.0,1.0,0.0,0.0,537.0,0.0,0.0,41.8199996948242,0.0833333358168602,2.0,0.0,2.0,0.142258897423744,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,7.45430564880371,17.0,0.0,0.0,7.37723922729492,0.0,0.0,0.0,0.0,2.0,11.8031187057495,0.0 +InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0,4.30453062057495,0.0,0.0,0.666666686534882,0.5,3.6421070098877,124.040000915527,10.8544330596924,0.0,0.0,0.0,2.59263896942139,0.0,10.1630182266235,0.0,40.0,355.159759521484,0.0,1.80083346366882,3.0,12.8826694488525,0.0,0.16666667163372,0.0,1.25044357776642,10.9379043579102,0.0,0.0,0.0,0.0,379.501647949219,0.451184451580048,0.0,1.0,0.0,0.0,448.749633789062,0.235702261328697,6.41173124313354,0.0,0.0,342.275207519531,0.0,3.0,0.0,0.0,159.275268554688,0.0,1.0,0.0,0.0,0.184552550315857,0.0,1.0,0.0,0.146361693739891,0.0,0.0,0.0,0.10611267387867,0.0,0.0,0.0,4.57369136810303,0.0,0.120451420545578,2.34381866455078,0.0,0.400000005960464,0.0,1.43925964832306,0.0,0.0144337564706802,0.0,0.577350258827209,0.805794417858124,0.0,0.0,0.0,0.0,0.421376675367355,0.0,0.0,0.0,0.0,0.0,0.224254429340363,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.246028825640678,0.0,0.0,0.055412694811821,0.0,0.0,0.0,3.23966932296753,-0.103728719055653,0.0182291343808174,0.0,0.0,0.0,0.0,0.0,0.0,-0.12064915895462,0.0,0.0,4.16992521286011,1.04044008255005,0.077243410050869,,0.0,0.0192450098693371,0.0,0.0,0.0,1.05473780632019,0.0,2.0,0.0555299408733845,0.00962250493466854,1.04044008255005,0.0,0.0,69.0,0.0,0.0,,0.0,1.0,0.0,0.0,88.0,1.0,0.0,,0.102062076330185,0.0,0.0,1.0,0.0589255653321743,0.0,0.0,0.333333343267441,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,9.0,0.0,0.0,2.62074136734009,2.0,0.0,0.0,0.0,0.0,6.69023466110229,0.0 +InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,13.3237352371216,0.0,0.0,0.875,2.51029205322266,12.496955871582,1645.06005859375,117.199577331543,2.0,1.0,0.16666667163372,9.39123249053955,0.0,43.1319961547852,0.0,146.0,1971.08813476562,0.0,7.76993560791016,9.0,98.1608352661133,0.0,0.365450888872147,0.0,6.08528327941895,54.6780128479004,1.0,1.0,0.136082768440247,0.0,2281.1796875,3.56999564170837,0.0,2.0,0.0,0.0,2876.61352539062,2.44967555999756,67.4264526367188,0.534522473812103,0.0,2757.84741210938,0.0,2.0,0.0,0.0,2702.3046875,0.0,0.0,1.0,0.0,2.83225297927856,0.0,7.59643507003784,0.0,3.18116474151611,0.0,0.0,2.6198399066925,4.53275346755981,0.0,0.0,0.0,18.6054344177246,0.0,2.54304909706116,10.3705348968506,0.16666667163372,0.466666668653488,0.0,9.98758316040039,0.0,0.213089123368263,0.0,0.0,5.32317113876343,0.0,0.0,0.0,0.0,3.59800577163696,0.0,0.0,0.0,0.0,0.0962250456213951,2.79886937141418,1.0,0.0,0.0,0.200000002980232,0.0,22.6800003051758,0.571353435516357,0.0,2.0,1.34226477146149,0.5,0.0,0.16666667163372,9.87128162384033,-0.26858577132225,0.571451723575592,2.62408518791199,0.0,0.0,0.512891709804535,0.0,0.0,-0.0114659359678626,3.7276782989502,0.407229274511337,5.80735492706299,4.28947687149048,0.0794370174407959,,2.0,0.660349726676941,0.0,0.0,0.0,6.53918361663818,0.0,5.79561042785645,-0.15813310444355,0.958907663822174,8.57184410095215,0.0,0.16666667163372,680.0,0.0,1.0,,0.547409534454346,2.0,0.496193736791611,1.0,2244.0,0.0,0.0,59.3199996948242,1.11689782142639,0.0,0.0,3.0,1.35620033740997,1.0,0.0,0.0,12.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,12.9015808105469,39.0,0.0,0.0,18.8104515075684,0.0,0.0,1.51637172698975,0.0,0.0,20.3111896514893,0.0 +InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,0.0,10.1956129074097,0.0,0.0,1.0,2.4996120929718,10.0808916091919,1747.03002929688,24.3234062194824,1.0,1.0,0.16666667163372,7.43176794052124,0.0,24.3283672332764,0.0,116.0,1404.57263183594,0.0,6.13484001159668,0.0,34.7670211791992,0.0,0.55313503742218,0.0,4.42717266082764,34.6530113220215,2.0,1.0,0.136082768440247,0.0,1662.79724121094,2.44903612136841,0.16666667163372,1.0,0.0,0.0,2193.90478515625,1.5067173242569,35.4274826049805,0.70710676908493,0.0,1998.67712402344,0.0,5.0,0.0,0.0,1837.05407714844,0.0,0.0,1.0,0.0,2.77576041221619,0.0,9.35554885864258,0.0,3.13606452941895,0.0,0.0,2.8096649646759,3.37407088279724,0.0,0.0,0.0,14.025710105896,0.0,1.81525766849518,7.71570062637329,0.16666667163372,0.5,0.0,7.16413450241089,0.0,0.311660498380661,0.0,0.0,4.71444368362427,0.0,0.0,0.0,0.0,3.07025861740112,0.0,0.0,0.0,0.0,0.0962250456213951,1.94815766811371,1.0,0.0,0.0,0.0,0.0,18.3402652740479,0.415267020463943,0.0,5.0,0.93906831741333,2.43123912811279,1.0,0.16666667163372,6.85714292526245,-0.191579267382622,0.461349844932556,4.64490032196045,0.0,0.0,0.512891709804535,0.0,0.0,0.0566780343651772,10.9791650772095,0.458260327577591,5.45943164825439,4.51125478744507,-0.150567620992661,,1.94416129589081,0.636521816253662,0.0,0.0,0.0,6.90394163131714,0.0,3.75308632850647,0.108615897595882,0.697323858737946,8.90266704559326,0.0,0.16666667163372,413.0,0.0,0.0,,0.547409534454346,5.0,0.574761152267456,1.0,1112.0,0.0,0.0,43.3699989318848,1.19974839687347,1.0,0.0,0.0,1.58842551708221,2.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.44224953651428,31.0,0.0,0.0,9.47784423828125,0.0,0.0,0.822267234325409,0.0,2.0,16.6543369293213,0.0 +InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,0.0,6.93042802810669,0.0,2.0,1.0,1.38796746730804,6.52161312103271,190.080001831055,34.9709358215332,1.0,0.0,0.0,5.08916997909546,0.0,21.312183380127,0.0,72.0,774.279724121094,0.0,3.26132869720459,0.0,33.5544319152832,0.0,0.454530030488968,0.0,2.39483785629272,46.314998626709,1.0,0.0,0.0,1.0,879.554992675781,1.51464402675629,0.5,1.0,0.0,0.0,1187.44494628906,0.787346482276917,34.1774024963379,0.666666686534882,0.0,1154.80334472656,0.0,3.0,0.0,0.0,746.132690429688,0.0,1.0,0.0,0.0,1.02563977241516,0.0,6.53404712677002,0.0,1.10239863395691,0.0,0.0,0.0,1.18374264240265,0.0,0.0,0.0,8.64113235473633,0.0,0.508093118667603,4.332848072052,0.0,0.5,0.0,3.18774819374084,0.0,0.131667032837868,0.0,0.25,2.09870171546936,0.0,0.0,0.0,0.0,1.11214649677277,0.0,1.0,0.0,0.0,0.0,0.595783889293671,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.698728919029236,0.0,0.0,0.308638602495193,0.0,0.0,0.0,5.36507940292358,-0.272896826267242,0.103565268218517,0.0,0.0,0.0,0.0,0.0,0.0,-0.192991510033607,0.0,0.0,4.90689039230347,3.08845400810242,0.118365116417408,,0.0,0.0139754246920347,0.0,0.0,0.0,3.92510628700256,0.0,3.22560000419617,-0.00698149623349309,0.0507496558129787,5.56965589523315,0.0,0.0,181.0,0.0,0.0,,0.0,1.0,0.0,0.0,372.0,0.0,0.0,,0.0453609228134155,0.0,0.0,5.0,0.213518694043159,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,2.14426136016846,1.0,0.0,0.0,0.0,1.0,11.5854215621948,0.0 +InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,0.0,4.82718563079834,0.0,0.0,1.0,2.12969565391541,5.32063627243042,374.059997558594,20.1082782745361,0.0,0.0,0.353553384542465,2.48775053024292,0.0,18.8585510253906,0.0,48.0,320.873901367188,0.0,0.994016945362091,0.0,19.4526996612549,0.0,0.235702261328697,0.0,0.849679350852966,14.1803245544434,2.0,0.0,0.0,0.0,334.27685546875,0.5,1.44224953651428,1.0,0.0,1.0,390.214263916016,0.0,11.9146118164062,0.0,0.0,296.321807861328,0.0,1.0,0.0,0.0,202.070739746094,0.0,2.0,0.0,0.0,0.600189387798309,0.0,1.0,0.0,0.415953755378723,0.0,0.0,0.0,0.436566859483719,0.0,0.0,0.0,6.45099401473999,0.0,0.785721659660339,3.6778712272644,0.0866458714008331,0.5,0.0,3.14623141288757,0.0,0.0215165745466948,0.0,0.0,1.44459998607635,0.0,0.0,0.0,0.0,0.691696107387543,0.0,1.0,0.0,0.0,0.0,0.470166146755219,0.0,0.0,0.0,0.0,0.0,11.0,0.424832373857498,0.0,1.0,0.153764322400093,0.0,0.0,0.0,4.13265323638916,-0.145805135369301,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,-0.0699492841959,0.447213590145111,0.0,4.45943164825439,1.95710682868958,0.0819326117634773,,0.0,0.0,0.0,0.0,0.0,1.2663459777832,0.0,6.40000009536743,-0.0518928803503513,0.0,1.49401688575745,0.0,0.0,96.0,0.0,0.0,,0.0,1.0,0.0,0.0,172.0,0.0,0.0,110.430000305176,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,0.0,0.0,2.14913988113403,0.0,0.0,0.0,0.0,2.0,9.06891441345215,0.0 +InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.0,7.26863193511963,0.0,3.0,1.0,1.58251559734344,6.84131908416748,721.059997558594,46.4004707336426,0.0,0.0,0.0,4.41208791732788,0.0,25.0254306793213,0.0,70.0,1268.05029296875,0.0,3.13549852371216,0.0,43.0775604248047,0.0,0.536491930484772,0.0,1.10313367843628,53.3813018798828,1.0,0.0,0.0,0.0,1361.08178710938,0.70104455947876,0.0,1.0,1.0,0.0,1662.412109375,0.478822350502014,44.2185325622559,0.0,0.0,1628.32788085938,0.0,5.0,0.0,0.0,1375.48559570312,0.0,0.0,0.0,0.0,2.4761700630188,0.0,3.20884418487549,0.0,3.21433639526367,0.0,0.0,0.0,2.6402428150177,0.0,0.0,0.0,12.8436946868896,0.0,1.22461128234863,7.03632116317749,0.0,0.5,0.0,6.14688587188721,0.0,0.444055199623108,0.0,0.0,3.87249732017517,0.0,0.0,0.0,0.0,2.69311714172363,0.0,0.0,0.0,0.0,0.0,1.10713028907776,0.0,0.0,0.0,0.0,0.0,16.0,0.303102254867554,0.0,4.0,0.616293370723724,1.88988161087036,0.0,0.0,7.34999990463257,-0.192894443869591,0.492122799158096,0.800000011920929,0.0,0.0,0.0,0.0,0.0,0.101045526564121,6.10283517837524,0.0,5.0,3.04986238479614,-0.0436875633895397,,0.0,0.0,0.0,0.0,0.0,4.11481142044067,0.0,5.77777767181396,-0.0335948430001736,0.0,3.35990405082703,0.0,0.0,193.0,0.0,0.0,,0.0,3.0,0.0,0.0,478.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,2.17637634277344,0.0,1.0,0.0,0.0,1.0,12.8783149719238,0.0 +InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,0.0,12.1124105453491,0.0,0.0,0.857142865657806,3.02683663368225,11.911205291748,2375.0400390625,28.268913269043,0.0,0.0,0.288675129413605,8.60481262207031,0.0,28.5227279663086,0.0,132.0,1784.17150878906,0.0,6.88243389129639,7.0,42.1005973815918,0.0,0.635670959949493,0.0,5.08890151977539,44.2630577087402,2.0,0.0,0.117851130664349,0.0,2045.17150878906,3.20279884338379,0.200000002980232,2.0,0.0,0.0,2818.32080078125,2.118647813797,43.6504020690918,0.0,0.0,2852.98608398438,0.0,6.0,0.0,0.0,2658.35693359375,0.0,0.0,0.0,0.0,2.01114583015442,0.0,5.44454526901245,0.0,2.46924066543579,0.0,0.0,1.81689918041229,2.59573793411255,0.0,0.0,0.0,16.5122680664062,0.0,1.94124782085419,8.94314670562744,0.223606795072556,0.461538463830948,0.0,7.67917585372925,0.0,0.211340844631195,0.0,0.0,4.18027067184448,0.0,0.0,0.0,0.0,2.80828523635864,0.0,0.0,0.0,0.0,0.0559016987681389,1.67344260215759,1.0,0.0,0.0,0.0,0.0,22.2908096313477,0.30895146727562,0.0,6.0,0.956637501716614,2.4500949382782,0.0,0.0,9.46745586395264,-0.138751357793808,0.519754827022552,8.10866832733154,0.0,0.0,0.0,0.0,0.0,-0.0378425382077694,8.51844596862793,0.0,5.70043992996216,4.82877683639526,0.0972057431936264,,2.28942847251892,0.0518340393900871,0.0,0.0,0.0,7.25403928756714,0.0,6.26086950302124,-0.109647907316685,0.0936713963747025,9.82612419128418,0.0,0.0,538.0,0.0,0.0,,0.0,2.0,0.0,0.0,1705.0,0.0,0.0,49.4099998474121,0.151374712586403,0.0,0.0,5.0,0.282404571771622,0.0,0.0,0.0,8.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,6.37440586090088,40.0,0.0,0.0,15.0729455947876,0.0,1.0,1.4898396730423,0.0,1.0,19.4827632904053,0.0 +InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,0.0,11.3971967697144,0.0,0.0,1.0,2.33649563789368,10.6070957183838,2049.05004882812,33.2256278991699,3.0,0.0,0.288675129413605,7.52967262268066,0.0,33.9975662231445,0.0,118.0,1590.98645019531,0.0,5.7846508026123,4.0,41.987621307373,0.0,0.516346037387848,0.0,4.62201595306396,42.4368362426758,1.0,1.0,0.144337564706802,0.0,1787.86242675781,2.99884748458862,0.0,0.0,0.0,0.0,2380.26635742188,2.08542537689209,40.8866729736328,1.10520946979523,1.0,2302.57055664062,0.0,4.0,0.0,0.0,2025.26916503906,0.0,0.0,1.0,0.0,1.88816690444946,0.0,2.10257887840271,0.0,2.16108584403992,0.0,0.0,1.11104762554169,2.16405510902405,0.0,0.0,0.0,15.0770893096924,0.0,1.65282416343689,8.88961791992188,0.25,0.5,0.0,7.49029874801636,0.0,0.277777791023254,0.0,0.0,4.49201726913452,0.0,0.0,0.0,0.0,3.08753371238708,0.0,0.0,0.0,0.0,0.0833333358168602,2.13424253463745,1.0,0.0,0.0,0.965489387512207,0.0,20.3136005401611,0.505638778209686,0.0,3.0,1.12639367580414,1.13389337062836,1.0,0.0,9.62975788116455,-0.372336536645889,0.688834369182587,6.1673264503479,0.0,0.0,0.0,0.0,0.0,0.18262942135334,2.88597559928894,0.0,5.58496236801147,3.5387556552887,-0.0347332619130611,,2.1065616607666,0.111111111938953,0.0,0.0,0.0,4.65104818344116,0.0,6.68244552612305,-0.13590133190155,0.0932705029845238,5.66813182830811,0.0,0.0,519.0,0.0,0.0,,0.0,0.0,0.0,1.0,1515.0,0.0,0.0,63.9700012207031,0.16666667163372,1.0,0.0,2.0,0.218443363904953,0.0,0.0,0.0,11.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,10.4750785827637,33.0,0.0,0.0,12.3311290740967,0.0,0.0,1.86965000629425,0.0,5.0,17.5791397094727,0.0 +InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,3.06066012382507,0.0,1.0,1.0,1.56066012382507,3.31066012382507,102.050003051758,22.6865749359131,0.0,0.0,0.353553384542465,1.0,0.0,16.836332321167,0.0,28.0,142.643493652344,0.0,0.75,0.0,14.8502597808838,0.0,0.0,0.0,0.0,11.6083335876465,1.0,0.0,0.0,0.0,135.089889526367,0.0,1.5,0.0,0.0,1.0,132.577819824219,0.0,11.7959566116333,0.0,0.0,78.4991912841797,0.0,2.0,0.0,0.0,42.5492057800293,0.0,2.0,0.0,0.0,0.189651370048523,0.0,0.0,0.0,0.242444276809692,0.0,0.0,0.0,0.0310684889554977,0.0,0.0,0.0,4.52193832397461,0.0,0.323007196187973,2.65066123008728,0.0387492142617702,0.5,0.0,1.90004992485046,0.0,0.0,0.0,0.0,0.817658960819244,0.0,0.0,0.0,0.0,0.495680689811707,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.31146028637886,0.0,0.0,0.0,0.0,0.0,0.0,2.34375,-0.142596647143364,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0410176515579224,0.0,0.0,3.80735492706299,0.75,-0.136529713869095,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0823785588145256,0.0,0.25,0.0,0.0,38.0,0.0,0.0,,0.0,0.0,0.0,0.0,46.0,0.0,0.0,67.3399963378906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,5.91421365737915,0.0 +InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.0,11.4840421676636,0.0,0.0,0.833333313465118,1.83119428157806,9.79503440856934,1849.06005859375,27.8178520202637,2.0,0.0,0.144337564706802,8.79161262512207,0.0,28.0445728302002,0.0,120.0,1402.53161621094,0.0,6.72612142562866,4.0,39.2625007629395,0.0,0.46597146987915,0.0,4.59790468215942,44.0101127624512,1.0,0.0,0.0721687823534012,0.0,1615.15344238281,2.92516112327576,0.0,1.0,0.0,0.0,2238.92626953125,1.93724417686462,46.190746307373,0.75,0.0,2264.52124023438,0.0,4.0,0.0,0.0,1997.0498046875,0.0,0.0,0.0,0.0,2.45385932922363,0.0,5.9316611289978,0.0,2.78109073638916,0.0,0.0,1.4816472530365,1.94065868854523,0.0,0.0,0.0,14.8038215637207,0.0,1.08341085910797,7.98186159133911,0.125,0.454545468091965,0.0,5.83582735061646,0.0,0.165782496333122,0.0,0.0,4.58081007003784,0.0,0.0,0.0,0.0,2.48018765449524,0.0,0.0,0.0,0.0,0.0322748608887196,1.27965974807739,1.0,0.0,0.0,0.57235711812973,0.0,20.3136005401611,0.644599854946136,0.0,5.0,0.66569709777832,1.41252958774567,0.0,0.0,9.08734703063965,-0.282773613929749,0.345930188894272,5.77135133743286,0.0,0.0,0.0,0.0,0.0,0.0279642660170794,5.83828783035278,0.0263523142784834,5.58496236801147,4.75842714309692,-0.359893918037415,,1.57347917556763,0.0504085756838322,0.0,0.0,0.0,7.37516307830811,0.0,4.60117721557617,0.579752862453461,0.076656199991703,8.31999588012695,0.0,0.0,437.0,0.0,0.0,,0.0,1.0,0.117851130664349,1.0,1387.0,0.0,0.0,,0.210300281643867,0.0,0.0,5.0,0.367546856403351,0.0,0.0,0.333333343267441,9.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.34538722038269,39.0,1.0,0.0,9.95123195648193,1.0,0.0,1.85314404964447,1.0,2.0,17.7422771453857,0.0 +InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,5.10906076431274,0.0,0.0,0.666666686534882,0.993793487548828,4.80337953567505,214.050003051758,13.6289024353027,0.0,0.0,0.0,3.37654876708984,0.0,12.6054878234863,0.0,52.0,481.759552001953,0.0,2.50549149513245,3.0,17.4357643127441,0.0,0.232307806611061,0.0,1.89818668365479,16.6854667663574,2.0,0.0,0.0,0.0,535.915954589844,0.653482377529144,0.5,0.0,0.0,0.0,692.737670898438,0.307529658079147,13.2938442230225,0.0,0.0,587.988159179688,0.0,0.0,0.0,0.0,319.478485107422,0.0,0.0,0.0,0.0,0.43682649731636,0.0,1.65096366405487,0.0,0.44450169801712,0.0,0.0,0.0,0.444592177867889,0.0,0.0,0.0,5.65046167373657,0.0,0.281375914812088,2.90413928031921,0.0,0.400000005960464,0.200000002980232,2.07536292076111,0.0,0.0322748608887196,0.0,0.0,1.25118947029114,0.0,0.0,0.577350258827209,0.0,0.718813240528107,0.0,2.0,0.0,0.0,0.0,0.427555739879608,0.0,0.0,0.0,0.0,0.0,9.09090900421143,0.131924912333488,0.0,0.0,0.120613142848015,0.0,0.0,0.0,3.59999990463257,0.0107608661055565,0.0325636155903339,0.0,0.0,0.0,0.0,0.0,0.0,-0.0291825421154499,0.0,0.0,4.45943164825439,1.85140001773834,-0.066239558160305,,0.0,0.0240562614053488,0.0,0.0,0.0,2.5294976234436,0.0,2.21453285217285,-0.0283876061439514,0.0385360643267632,3.35758996009827,0.0,0.0,89.0,0.0,0.0,,0.0,0.0,0.0,0.0,148.0,0.0,0.0,97.8600006103516,0.0680413842201233,0.0,0.0,3.0,0.175366476178169,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.65096366405487,14.0,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0,0.0,8.43072128295898,0.0 +InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,2.64273452758789,0.0,0.0,0.5,0.666666686534882,2.48803377151489,5.03999996185303,448.554656982422,0.0,0.0,0.0,1.33333337306976,0.0,43.2636795043945,0.0,22.0,1556.37353515625,0.0,0.0,0.0,265.541015625,0.0,0.333333343267441,0.0,0.0,446.554656982422,0.0,0.0,0.0,0.0,1504.93591308594,0.0,0.0,2.0,0.0,0.0,1472.36682128906,0.0,0.0,0.0,0.0,745.617614746094,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,16.2994041442871,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1418514251709,0.0,3.21428561210632,5.32092571258545,0.0,0.333333343267441,0.0,8.96403408050537,0.0,10.3316326141357,0.0,0.0,6.42857122421265,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0143147800117731,0.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,-0.00477159349247813,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.00715739000588655,0.0,0.0,3.58496260643005,1.33333337306976,0.00477159349247813,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,,0.0,2.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0 +InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,0.0,5.40970230102539,0.0,0.0,0.666666686534882,2.00825381278992,5.86802673339844,544.02001953125,13.5489377975464,0.0,0.0,0.288675129413605,3.57036972045898,0.0,12.6641836166382,0.0,60.0,678.994995117188,0.0,2.73935198783875,3.0,19.3283672332764,0.0,0.436886727809906,0.0,2.07811546325684,17.6604595184326,0.0,0.0,0.117851130664349,0.0,764.336791992188,0.709433674812317,0.200000002980232,0.0,0.0,0.0,1050.95739746094,0.382482409477234,14.9925518035889,0.0,0.0,893.610046386719,0.0,3.0,0.0,0.0,614.150024414062,0.0,2.0,0.0,0.0,1.32165634632111,0.0,1.65096366405487,0.0,1.55267477035522,0.0,0.0,1.65096366405487,1.56887185573578,0.0,0.0,0.0,7.62647819519043,0.0,1.46125411987305,3.93524742126465,0.25,0.400000005960464,0.0,3.95145201683044,0.0,0.23514024913311,0.0,0.0,1.78814971446991,0.0,0.0,0.0,0.0,1.12474882602692,0.0,0.0,0.0,0.0,0.0721687823534012,0.644570469856262,1.0,0.0,0.0,0.0,0.0,10.0833330154419,0.151509642601013,0.0,3.0,0.211075142025948,1.5,0.0,0.0,3.3950617313385,-0.0440748184919357,0.105498775839806,2.29892826080322,0.0,0.0,0.0,0.0,0.0,-0.00717471400275826,3.12012577056885,0.0,4.58496236801147,2.55712699890137,-0.0060318042524159,,3.0,0.0240562614053488,0.0,0.0,0.0,3.83925700187683,0.0,2.49307489395142,-0.0685745850205421,0.0335447043180466,5.20578670501709,0.0,0.0,98.0,0.0,0.0,,0.0,0.0,0.0,1.0,183.0,0.0,0.0,40.4599990844727,0.0680413842201233,0.0,0.0,3.0,0.170103460550308,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,16.0,0.0,0.0,5.85380077362061,0.0,0.0,1.04004192352295,0.0,0.0,9.35337162017822,0.0 +InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,7.39966535568237,0.0,3.0,0.75,2.35380864143372,7.7590389251709,201.070007324219,47.1749382019043,0.0,0.0,0.353553384542465,5.42431783676147,0.0,27.6350154876709,0.0,86.0,1365.7646484375,0.0,4.68657207489014,4.0,75.3890151977539,0.0,0.36982524394989,0.0,3.92355966567993,42.1041107177734,2.0,0.0,0.0,0.0,1611.15539550781,2.06961703300476,0.25,2.0,1.0,0.0,2272.47412109375,1.42892241477966,39.1493873596191,0.0,0.0,1974.83276367188,0.0,0.0,0.0,0.0,1635.98510742188,0.0,0.0,0.0,0.0,1.9916273355484,0.0,4.24264049530029,0.0,2.9832911491394,0.0,0.0,1.15470051765442,3.666170835495,0.0,0.0,0.0,10.6995363235474,0.0,3.46349477767944,6.04374742507935,0.892755091190338,0.428571432828903,0.0,7.10094261169434,0.0,0.103087343275547,0.0,0.0,3.29388976097107,0.0,0.0,0.0,0.0,2.54415130615234,0.0,0.0,0.0,0.0,0.0,1.84061539173126,1.0,0.0,0.0,0.0,0.0,12.4567470550537,0.428939461708069,0.0,0.0,0.988258898258209,0.0,0.0,0.0,4.34911251068115,-0.234777465462685,0.641666293144226,0.0,0.0,0.0,0.0,0.0,0.0,0.0909772589802742,0.0,0.0279508493840694,5.0,3.06982517242432,0.00665664812549949,,0.0,0.117107070982456,0.0,0.0,0.0,5.29395484924316,0.0,2.48828125,-0.198707640171051,0.171335071325302,8.15641498565674,0.0,0.0,183.0,0.0,0.0,,0.0,2.0,0.0641500279307365,0.0,405.0,0.0,0.0,62.6800003051758,0.347716152667999,0.0,0.0,2.0,0.615596115589142,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.96540641784668,24.0,0.0,0.0,6.87156677246094,0.0,1.0,0.730296730995178,0.0,0.0,11.9222850799561,0.0 +InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,0.0,10.7698755264282,0.0,0.0,0.833333313465118,2.67215824127197,10.6620225906372,1094.06005859375,29.4150581359863,1.0,0.0,0.288675129413605,7.0639533996582,0.0,27.0740013122559,0.0,116.0,1224.83715820312,0.0,6.11358737945557,8.0,42.9639701843262,0.0,0.497890949249268,0.0,4.64497089385986,38.8159103393555,0.0,0.0,0.117851130664349,3.0,1398.60314941406,2.73689436912537,0.0,1.0,0.0,0.0,1875.19946289062,1.78992223739624,42.4468231201172,0.16666667163372,0.0,1855.22973632812,0.0,3.0,0.0,0.0,1701.35424804688,0.0,1.0,0.0,0.0,0.927522778511047,0.0,4.75006055831909,0.0,1.21761894226074,0.0,0.0,1.706374168396,1.21314382553101,0.0,0.0,0.0,12.6327209472656,0.0,0.706757128238678,6.98101139068604,0.0134987309575081,0.454545468091965,0.0,5.14271450042725,0.0,0.0661965683102608,0.0,0.0,2.89777374267578,0.0,0.0,0.0,0.0,2.00633978843689,0.0,0.0,0.0,0.0,0.00389674794860184,1.20643925666809,1.0,0.0,0.0,0.0,0.0,19.3263893127441,0.563288390636444,0.0,2.0,0.56406170129776,0.5,0.0,0.0,8.39273357391357,-0.301411658525467,0.29854542016983,2.34158778190613,0.0,0.0,0.0,0.0,0.0,0.0800609961152077,2.70870018005371,0.0,5.52356195449829,3.6280472278595,-0.0556158497929573,,0.200000002980232,0.0555555559694767,0.0,0.0,0.0,5.85896444320679,0.0,5.78566741943359,-0.153232648968697,0.0515406094491482,8.01988983154297,0.0,0.0,419.0,0.0,0.0,,0.0,1.0,0.0,0.0,1252.0,0.0,0.0,41.8199996948242,0.16666667163372,0.0,0.0,4.0,0.207630321383476,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,7.73910045623779,33.0,0.0,0.0,13.9592924118042,0.0,0.0,1.81076502799988,0.0,0.0,17.0351696014404,0.0 +InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,6.94948959350586,0.0,0.0,0.75,0.605498850345612,5.99413299560547,1114.02001953125,14.7199764251709,0.0,0.0,0.0,5.39393424987793,0.0,16.9971122741699,0.0,76.0,1050.43823242188,0.0,4.74499130249023,0.0,23.3294811248779,0.0,0.191638320684433,0.0,4.10802173614502,23.0247287750244,0.0,0.0,0.0,0.0,1243.03466796875,2.5777428150177,0.0,0.0,0.0,0.0,1743.30078125,1.87205219268799,16.6647415161133,0.0,0.0,1684.17346191406,0.0,4.0,0.333333343267441,0.0,1126.13073730469,0.0,0.0,0.0,0.0,1.10406935214996,0.0,1.0,0.0,1.87841093540192,0.0,0.0,0.0,2.6114501953125,0.0,0.0,0.0,8.96549510955811,0.0,0.381720691919327,6.16923141479492,0.0,0.428571432828903,0.0,4.78169775009155,0.0,0.104056939482689,0.0,0.0,3.91961240768433,0.0,0.0,0.0,0.0,3.16491675376892,0.0,0.0,0.0,0.0,0.0,2.56391787528992,0.0,0.0,0.0,0.0,0.0,9.2421875,0.162430375814438,0.0,0.0,1.51187324523926,0.0,0.0,0.0,3.86776852607727,-0.0821050181984901,1.03820252418518,0.0,0.0,0.0,0.0,0.0,0.0,-0.0609587766230106,0.0,0.0,4.80735492706299,1.82649207115173,0.0812335163354874,,0.0,0.136803403496742,0.0,0.0,0.0,3.26907587051392,0.0,1.64828300476074,-0.0232678279280663,0.205669313669205,4.82355833053589,0.0,0.0,170.0,0.0,0.0,,0.0,2.0,0.0,0.0,271.0,0.0,0.0,,0.222222223877907,0.0,0.0,0.0,0.371211022138596,2.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.8473701477051,22.0,0.0,0.0,8.50282955169678,0.0,2.0,0.0,0.0,10.0,9.38046932220459,0.0 +InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,0.0,8.51974487304688,0.0,0.0,0.800000011920929,1.36779630184174,7.8145318031311,1375.06005859375,20.9888896942139,0.0,0.0,0.0,6.46329498291016,0.0,21.4922218322754,0.0,92.0,1162.88208007812,0.0,5.35200119018555,0.0,31.3461742401123,0.0,0.524034321308136,0.0,4.05395364761353,34.9836082458496,2.0,0.0,0.0,0.0,1353.41906738281,2.16875624656677,0.25,0.0,0.0,0.0,1889.72033691406,1.56949508190155,33.5076141357422,0.0,0.0,1971.0439453125,0.0,0.0,1.19055080413818,0.0,1632.7919921875,0.0,0.0,0.0,0.0,1.4089457988739,0.0,2.67269611358643,0.0,1.9582142829895,0.0,0.0,0.0,2.30806422233582,0.0,0.0,0.0,11.3483715057373,0.0,0.725150883197784,6.55047798156738,0.0,0.444444447755814,0.0,5.34208583831787,0.0,0.167408898472786,0.0,0.0,3.77502131462097,0.0,0.0,0.0,0.0,2.77497601509094,0.0,0.0,0.0,0.0,0.0,1.87325382232666,0.0,0.0,0.0,0.0,0.0,14.4099721908569,0.514278054237366,0.0,3.0,0.83457738161087,0.944940805435181,0.0,0.0,5.96982145309448,-0.511246204376221,0.564530789852142,2.13494205474854,0.0,0.0,0.0,0.0,0.0,0.637030243873596,3.53277564048767,0.0,5.16992521286011,3.42854905128479,-0.697890937328339,,0.0,0.116495832800865,0.0,0.0,0.0,5.68945217132568,0.0,2.96296286582947,0.460870683193207,0.0866507217288017,8.391921043396,0.0,0.0,253.0,0.0,0.0,,0.0,2.0,0.0,0.0,571.0,0.0,0.0,,0.1474229991436,0.0,0.0,0.0,0.247386604547501,0.0,0.0,0.0,6.0,1.0,2.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.08364343643188,30.0,0.0,0.0,5.90705013275146,0.0,3.0,0.0,0.0,5.0,13.2840929031372,0.0 +InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,5.8425350189209,0.0,0.0,0.75,0.402368932962418,4.51760244369507,709.030029296875,19.2622108459473,0.0,0.0,0.0,3.44858479499817,0.0,16.1702175140381,0.0,52.0,784.076599121094,0.0,2.5710232257843,0.0,21.2254848480225,0.0,0.117851130664349,0.0,1.70877695083618,20.8344020843506,1.0,0.0,0.0,0.0,831.910400390625,1.19206821918488,0.0,0.0,1.0,0.0,961.127075195312,0.485702246427536,14.5020313262939,0.0,0.0,1049.89172363281,0.0,4.0,0.0,0.0,608.254516601562,0.0,0.0,0.0,0.0,0.577858865261078,0.0,0.0,0.0,0.825392305850983,0.0,0.0,0.0,0.962945997714996,0.0,0.0,0.0,8.529953956604,0.0,0.223606795072556,5.74569129943848,0.0,0.428571432828903,0.0,4.31544828414917,0.0,0.0559016987681389,0.0,0.0,2.9258987903595,0.0,0.0,0.0,0.0,2.08011984825134,0.0,0.0,0.0,0.0,0.0,1.43685436248779,0.0,0.0,0.0,0.0,0.0,10.0833330154419,0.208221346139908,0.0,1.0,0.983522832393646,0.0,0.0,0.0,5.61224508285522,-0.177005678415298,0.418756365776062,1.51917147636414,0.0,0.0,0.0,0.0,0.0,0.144118443131447,0.333333343267441,0.0,4.58496236801147,1.02022004127502,-0.0687424167990685,,0.0,0.0,0.0,0.0,0.0,1.37377345561981,0.0,3.515625,-0.00669821258634329,0.0,1.54044008255005,0.0,0.0,130.0,0.0,0.0,,0.0,1.0,0.0,0.0,206.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.68816184997559,16.0,0.0,0.0,2.55709981918335,0.0,1.0,0.0,0.0,7.0,8.81155490875244,0.0 +InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,0.0,11.7017269134521,0.0,1.0,0.875,2.7923846244812,11.3343372344971,921.090026855469,40.6767501831055,3.0,0.0,0.288675129413605,8.49458789825439,0.0,32.3541069030762,0.0,126.0,1254.51538085938,0.0,5.88709020614624,6.0,51.8040962219238,0.0,0.717530488967896,0.0,4.77489423751831,52.85302734375,1.0,0.0,0.144337564706802,3.0,1430.60119628906,3.01083278656006,0.0,1.0,0.0,0.0,1922.48669433594,2.14702105522156,43.4594535827637,0.825481832027435,0.0,1899.49621582031,0.0,4.0,0.0,0.0,1583.00329589844,0.0,0.0,0.0,0.0,1.1477210521698,0.0,5.04042720794678,0.0,1.19445610046387,0.0,0.0,1.38199138641357,1.2579607963562,0.0,0.0,0.0,13.8894453048706,0.0,0.728827059268951,7.33368825912476,0.0134987309575081,0.466666668653488,0.0,5.27263355255127,0.0,0.0852368548512459,0.0,0.0,3.28975582122803,0.0,0.0,0.0,0.0,1.97649586200714,0.0,0.0,0.0,0.0,0.00449957698583603,1.22076666355133,1.0,0.0,0.0,0.608220219612122,0.0,21.3017749786377,0.991649806499481,0.0,2.0,0.569334506988525,0.25,0.0,0.0,9.27392292022705,-0.544390201568604,0.319513887166977,1.75902152061462,0.0,0.0,0.0,0.0,0.0,-0.0107917115092278,2.70717000961304,0.0,5.64385604858398,4.80073833465576,0.159725308418274,,0.154303357005119,0.0464116781949997,0.0,0.0,0.0,5.57482481002808,0.0,6.28231477737427,-0.173693165183067,0.0607335232198238,7.23939561843872,0.0,0.0,592.0,0.0,0.0,,0.0,1.0,0.0,0.0,1770.0,0.0,0.0,,0.151374712586403,0.0,0.0,5.0,0.268025726079941,0.0,0.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.55375957489014,37.0,0.0,0.0,12.6744508743286,1.0,0.0,1.24473977088928,0.0,0.0,18.6125202178955,0.0 +InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,8.50414943695068,0.0,0.0,1.0,1.63090085983276,7.53960704803467,718.080017089844,34.0105018615723,3.0,0.0,0.176776692271233,5.32280158996582,0.0,33.4600944519043,0.0,84.0,819.64208984375,0.0,4.29217720031738,4.0,41.8285140991211,0.0,0.16666667163372,0.0,2.67718195915222,39.6421890258789,2.0,0.0,0.0,0.0,910.014831542969,1.81209897994995,0.5,0.0,0.0,1.0,1175.302734375,1.07488453388214,37.3202018737793,0.825481832027435,0.0,1146.54284667969,0.0,4.0,0.0,0.0,1010.36560058594,1.0,0.0,0.0,0.0,1.58301293849945,0.0,0.333333343267441,0.0,2.44412589073181,0.0,0.0,0.0,1.97632420063019,0.0,0.0,0.0,11.7784557342529,0.0,1.09271574020386,7.89214563369751,0.111803397536278,0.5,0.0,6.06010055541992,0.0,0.0124225998297334,0.0,0.0,4.27851963043213,0.0,0.0,0.0,0.0,3.24698185920715,0.0,0.0,0.0,0.0,0.0,1.36853063106537,0.0,0.0,0.0,1.5,0.0,16.0555553436279,0.482267260551453,0.0,2.0,0.787162601947784,0.16666667163372,0.0,0.0,7.55555534362793,-0.352215796709061,0.433078467845917,2.63999533653259,0.0,0.0,0.0,0.0,0.0,0.323491543531418,0.63245552778244,0.0,5.16992521286011,2.77902126312256,-0.21461883187294,,0.0,0.0277777779847383,0.0,0.0,0.0,4.1072244644165,0.0,5.26748991012573,-0.0605236813426018,0.0237628296017647,4.10325860977173,0.0,0.0,274.0,0.0,0.0,,0.0,0.0,0.0,0.0,661.0,0.0,0.0,115.410003662109,0.0833333358168602,0.0,0.0,2.0,0.107038088142872,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.34811925888062,24.0,0.0,0.0,5.46568870544434,0.0,0.0,0.0,0.0,2.0,13.5960121154785,0.0 +InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,7.46465682983398,0.0,1.0,0.800000011920929,1.90403020381927,7.05489540100098,849.070007324219,25.8726825714111,0.0,0.0,0.25,4.63336229324341,0.0,19.7797756195068,0.0,76.0,965.335815429688,0.0,3.63458013534546,0.0,30.235387802124,0.0,0.0,0.0,2.39183592796326,26.4238719940186,0.0,1.0,0.0,0.0,1074.71862792969,1.90850913524628,0.0,0.0,0.0,0.0,1408.24291992188,0.875172734260559,28.9024486541748,0.0,0.0,1277.3681640625,0.0,4.0,0.0,0.0,1132.23889160156,0.0,0.0,1.0,0.0,0.906518399715424,0.0,1.5,0.0,1.14153695106506,0.0,0.0,0.944940805435181,1.02706205844879,0.0,0.0,0.0,10.3901281356812,0.0,1.04173386096954,5.5685772895813,0.125,0.444444447755814,0.0,4.39143514633179,0.0,0.0,0.0,0.968096256256104,2.19350671768188,0.0,0.0,0.0,0.0,1.47768831253052,0.0,0.0,0.0,0.0,0.0,0.838843941688538,1.0,0.0,0.0,0.0,0.0,14.0625,0.453916877508163,0.0,3.0,0.592630088329315,0.595275402069092,0.0,0.0,6.07438039779663,-0.367327481508255,0.202830567955971,1.76032793521881,0.0,0.0,0.0,0.0,0.0,0.345910608768463,2.13413596153259,0.0,5.0,2.39749026298523,-0.34142929315567,,1.56827390193939,0.020833333954215,0.0,0.0,0.0,3.52449893951416,0.0,4.81663513183594,0.174907580018044,0.0433563962578773,3.75694727897644,0.0,0.0,214.0,0.0,1.0,,0.0,1.0,0.0,0.0,456.0,0.0,0.0,84.2699966430664,0.0680413842201233,0.0,0.0,0.0,0.164266422390938,0.0,0.0,4.0612621307373,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.142857149243355,20.0,0.0,0.0,1.63976919651031,0.0,0.0,0.816496610641479,0.0,1.0,12.1817979812622,0.0 +InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,0.0,9.62589740753174,0.0,0.0,0.888888895511627,0.816496610641479,7.60768461227417,2120.05004882812,22.6289024353027,1.0,0.0,0.0,4.31294870376587,0.0,20.6610164642334,0.0,78.0,917.392272949219,0.0,2.87293863296509,0.0,23.0168952941895,0.0,0.0,0.0,1.90647447109222,18.1627388000488,1.0,0.0,0.0,0.0,906.078063964844,1.25969266891479,0.0,1.0,0.0,0.0,911.765502929688,0.828237235546112,17.1627388000488,0.5,0.0,825.555358886719,0.0,3.0,0.0,0.0,776.777709960938,0.0,0.0,0.0,0.0,0.109956599771976,0.0,0.0666666701436043,0.0,0.0777510553598404,0.0,0.0,0.0,0.0549782998859882,0.0,0.0,0.0,12.8791284561157,0.0,0.155502110719681,7.83915185928345,0.0,0.470588237047195,0.5,5.21602916717529,0.0,0.0,0.0,1.0,3.191890001297,0.0,0.0,0.0,0.0,2.08023023605347,0.0,1.0,0.0,0.0,0.0,1.3459450006485,0.0,0.0,0.0,0.0,0.0,20.0,0.376236647367477,0.0,1.0,0.863338470458984,0.0,0.0,0.0,15.3900003433228,-0.257107794284821,0.547972500324249,1.55799615383148,0.0,0.0,0.0,0.0,0.0,0.106714904308319,0.5,0.0,5.32192802429199,0.577350258827209,-0.029239559546113,,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,19.0588226318359,-0.0077746300958097,0.0,0.288675129413605,0.0,0.0,500.0,0.0,0.0,,0.0,2.0,0.0,0.0,1296.0,1.0,0.0,88.1999969482422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.1782283782959,17.0,0.0,0.0,3.66455483436584,0.0,0.0,0.0,0.0,12.0,15.0541954040527,0.0 +InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,0.0,14.5120763778687,0.0,0.0,1.0,3.25765705108643,14.038197517395,1006.15997314453,49.9971656799316,3.0,0.0,0.20412415266037,9.41777324676514,0.0,47.0432205200195,1.0,154.0,1759.66711425781,0.0,8.42908096313477,5.0,66.2425689697266,0.0,0.428855359554291,0.0,5.84530067443848,65.1478652954102,3.0,0.0,0.0833333358168602,4.0,2044.46691894531,4.29439067840576,1.42381393909454,1.0,0.0,0.0,2860.10278320312,2.49477934837341,78.1131744384766,1.8318430185318,0.0,2939.72119140625,0.0,2.0,0.0,0.0,2893.42700195312,0.0,1.0,0.0,0.0,1.39180076122284,0.0,7.98217487335205,0.0,1.88547956943512,0.0,0.0,0.0,1.98734414577484,0.0,0.0,0.0,15.658763885498,0.0,0.827982544898987,8.6140718460083,0.0361295826733112,0.5,0.0,6.05782175064087,0.0,0.120112083852291,0.0,0.0,3.87954211235046,0.0,0.0,0.0,0.0,2.63299870491028,0.0,0.0,0.0,0.0,0.0104297120124102,1.57254135608673,0.0,0.0,0.0,0.382096260786057,0.0,27.24609375,1.47299587726593,0.0,1.0,0.821957111358643,0.0,0.0,0.0,12.4592590332031,-1.17760241031647,0.40568420290947,0.846259415149689,0.0,0.0,0.0,0.0,0.0,0.987820446491241,1.32432758808136,0.0,5.95419645309448,4.76305818557739,-0.959636688232422,,0.0,0.0422115363180637,0.0,0.0,0.0,8.52832508087158,0.0,8.6982250213623,0.836363136768341,0.0562153607606888,10.9171991348267,0.0,0.0,704.0,0.0,0.0,,0.0,2.0,0.0,0.0,2872.0,0.0,0.0,154.190002441406,0.151374712586403,0.0,0.0,5.0,0.234116762876511,0.0,0.0,2.38110160827637,6.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.10826730728149,46.0,0.0,0.0,9.16432857513428,2.0,0.0,0.0,0.0,0.0,23.1814346313477,0.0 +InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.0,13.7734050750732,0.0,0.0,1.0,2.58726644515991,12.4442749023438,1589.08996582031,37.3239860534668,3.0,0.0,0.288675129413605,9.49330711364746,0.0,34.8451194763184,0.0,142.0,1548.13269042969,0.0,7.18378400802612,8.0,50.6835289001465,0.0,0.770685791969299,0.0,5.76849460601807,52.4173965454102,1.0,0.0,0.144337564706802,3.0,1767.92236328125,3.61281490325928,0.0,1.0,0.0,0.0,2355.9296875,2.32803773880005,53.022144317627,0.825481832027435,0.0,2468.00170898438,0.0,3.0,0.0,0.0,2231.24951171875,0.0,0.0,0.0,0.0,1.31620895862579,0.0,5.81609010696411,0.0,1.49905526638031,0.0,0.0,1.36134612560272,1.612144947052,0.0,0.0,0.0,15.9872226715088,0.0,0.684409618377686,8.39499950408936,0.0134987309575081,0.5,0.0,5.7998948097229,0.0,0.127899244427681,0.0,0.0,3.86300849914551,0.0,0.0,0.0,0.0,2.43346571922302,0.0,0.0,0.0,0.0,0.00449957698583603,1.55989801883698,1.0,0.0,0.0,0.57235711812973,0.0,25.2622222900391,0.796630084514618,0.0,3.0,0.764832019805908,0.355689316987991,0.0,0.0,12.1427717208862,-0.37509149312973,0.381192266941071,3.95035934448242,0.0,0.0,0.0,0.0,0.0,-0.0325918719172478,4.21094274520874,0.0,5.85798120498657,4.7967700958252,-0.0130271287634969,,0.317323595285416,0.0555555559694767,0.0,0.0,0.0,6.49916553497314,0.0,7.57119989395142,0.156173378229141,0.0613085217773914,8.71041011810303,0.0,0.0,668.0,0.0,0.0,,0.0,3.0,0.0,0.0,2512.0,0.0,0.0,69.4800033569336,0.16666667163372,0.0,0.0,4.0,0.196817278862,2.0,0.0,0.16666667163372,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,8.61584568023682,44.0,0.0,0.0,15.8731393814087,0.0,0.0,1.69659698009491,0.0,1.0,21.4409465789795,0.0 +InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0,3.62589764595032,0.0,0.0,0.666666686534882,0.816496610641479,3.3650438785553,113.059997558594,21.6954574584961,0.0,0.0,0.0,1.32136726379395,0.0,11.3642997741699,0.0,30.0,463.039764404297,0.0,0.666666686534882,0.0,17.5062026977539,0.0,0.0,0.0,0.666666686534882,9.94690418243408,0.0,0.0,0.0,0.0,444.935516357422,0.0,0.0,0.0,0.0,0.0,444.795806884766,0.0,7.67194080352783,0.0,0.0,293.127532958984,0.0,0.0,0.0,0.0,228.941986083984,0.0,0.0,0.0,0.0,0.167705103754997,0.0,0.333333343267441,0.0,0.0838525518774986,0.0,0.0,0.0,0.154426276683807,0.0,0.0,0.0,5.68328142166138,0.0,0.335410207509995,2.59164071083069,0.0,0.400000005960464,0.200000002980232,1.84164083003998,0.0,0.0,0.0,1.63299322128296,0.522910177707672,0.0,0.0,0.0,0.0,0.230205103754997,0.0,0.0,0.0,0.0,0.0,0.211977556347847,0.0,0.0,0.0,0.0,0.0,8.0,0.127752795815468,0.0,0.0,0.0,0.0,0.0,0.0,3.9375,-0.081574983894825,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.00648657139390707,0.0,0.0,4.0,0.577350258827209,0.0625286996364594,,0.0,0.0,2.0,0.0,0.0,0.333333343267441,0.0,7.19999980926514,-0.0573898293077946,0.0,0.666666686534882,0.0,0.0,56.0,0.0,0.0,,0.0,2.0,0.0,0.0,74.0,2.0,0.0,149.360000610352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.56891393661499,0.0 +InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,0.0,9.3760290145874,0.0,1.0,0.800000011920929,2.32824087142944,9.22469139099121,989.059997558594,30.3416557312012,1.0,0.0,0.288675129413605,6.75450992584229,1.0,25.1389274597168,0.0,102.0,1201.30187988281,0.0,4.782310962677,6.0,37.5021171569824,0.0,0.636082768440247,0.0,3.61370658874512,35.7742614746094,1.0,0.0,0.16666667163372,0.0,1370.513671875,2.35476040840149,0.0,0.0,0.0,0.0,1862.80883789062,1.45804238319397,32.7127952575684,0.333333343267441,0.0,1705.17663574219,0.0,4.0,0.0,0.0,1603.20471191406,0.0,0.0,0.0,0.0,1.55952775478363,0.0,2.10257887840271,0.0,1.51795876026154,0.0,0.0,1.4622209072113,1.6355482339859,0.0,0.0,0.0,12.3334827423096,0.0,1.68532049655914,6.56193399429321,0.25,0.444444447755814,0.0,5.85031032562256,0.0,0.201143264770508,0.0,0.0,2.95370054244995,0.0,0.0,0.0,0.0,1.70460569858551,0.0,0.0,0.0,0.0,0.0589255653321743,1.10109078884125,1.0,0.0,0.0,0.0,0.0,16.3718814849854,0.502882897853851,0.0,3.0,0.571505486965179,1.5,0.0,0.0,6.84000015258789,-0.263837188482285,0.279668271541595,2.93766689300537,0.0,0.0,0.0,0.0,0.0,-0.0522603280842304,3.04879641532898,0.0298142395913601,5.32192802429199,3.81979632377625,0.119110137224197,,3.0,0.0449910387396812,0.0,0.0,0.0,4.62952470779419,0.0,4.4963264465332,-0.0898498147726059,0.0584711842238903,6.47435474395752,0.0,0.0,305.0,0.0,0.0,,0.0,1.0,0.144337564706802,1.0,802.0,0.0,0.0,,0.16666667163372,0.0,0.0,2.0,0.249296993017197,1.0,0.0,0.5,6.0,0.0,1.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.35397911071777,27.0,3.0,0.0,8.45763683319092,3.0,0.0,1.17203116416931,0.0,0.0,14.7507123947144,0.0 +InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,0.0,11.16823387146,0.0,0.0,0.833333313465118,1.07690334320068,9.1456241607666,1343.05004882812,26.4578647613525,3.0,0.0,0.0,7.71204233169556,0.0,26.7122039794922,0.0,110.0,1334.69348144531,0.0,5.96514940261841,8.0,34.2655754089355,0.0,0.337673097848892,0.0,4.72638130187988,38.7602233886719,1.0,0.0,0.0,0.0,1515.681640625,2.80187892913818,0.0,1.0,0.0,0.0,1997.73583984375,1.79787456989288,37.5345993041992,0.825481832027435,0.0,2086.00805664062,0.0,2.0,0.0,0.0,1840.04382324219,0.0,0.0,0.0,0.0,1.01732325553894,0.0,5.47991371154785,0.0,1.24769401550293,0.0,0.0,0.0,1.31916546821594,0.0,0.0,0.0,13.4061155319214,0.0,0.475062340497971,7.13197898864746,0.0,0.454545468091965,0.0,4.82536888122559,0.0,0.0889378562569618,0.0,0.0,3.31057119369507,0.0,0.0,0.0,0.0,2.13542151451111,0.0,0.0,0.0,0.0,0.0,1.35917091369629,0.0,0.0,0.0,0.57235711812973,0.0,19.3263893127441,0.589311182498932,0.0,3.0,0.665517926216125,0.355689316987991,0.0,0.0,10.0957336425781,-0.288659572601318,0.344294875860214,4.28682947158813,0.0,0.0,0.0,0.0,0.0,-0.0429460406303406,4.02949333190918,0.0,5.52356195449829,2.97524309158325,-0.00896289385855198,,0.0,0.0555555559694767,0.0,0.0,0.0,4.52046394348145,0.0,5.5,0.138438448309898,0.072648748755455,6.08625745773315,0.0,0.0,411.0,0.0,0.0,,0.0,2.0,0.0,0.0,1234.0,0.0,0.0,57.1199989318848,0.16666667163372,0.0,0.0,4.0,0.249296993017197,1.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,10.1172294616699,34.0,0.0,0.0,15.3845834732056,0.0,0.0,0.0,0.0,1.0,16.6564903259277,0.0 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,6.68507051467896,0.0,0.0,0.800000011920929,0.804737865924835,5.44592428207397,394.040008544922,17.0978755950928,2.0,0.0,0.0,4.71387338638306,0.0,15.9925518035889,0.0,64.0,627.04638671875,0.0,2.94971776008606,4.0,20.8773059844971,0.0,0.235702261328697,0.0,2.01174688339233,22.3209190368652,2.0,0.0,0.0,0.0,694.000244140625,1.30858826637268,0.142857149243355,2.0,0.0,0.0,883.712585449219,1.00191926956177,16.6567363739014,1.06904494762421,0.0,839.52197265625,0.0,0.0,0.0,0.0,574.790283203125,0.0,0.0,0.0,0.0,0.50809121131897,0.0,2.40685200691223,0.0,0.528737425804138,0.0,0.0,0.0,0.459544599056244,0.0,0.0,0.0,7.9423942565918,0.0,0.25,3.9543604850769,0.0,0.444444447755814,0.0,2.56051349639893,0.0,0.0277777779847383,0.0,0.0,1.72709548473358,0.0,0.0,0.0,0.0,0.978095650672913,0.0,0.0,0.0,0.0,0.0,0.57672393321991,0.0,0.0,0.0,0.142857149243355,0.0,12.0714282989502,0.549329340457916,0.0,2.0,0.270205736160278,0.111111111938953,0.0,0.0,5.77777767181396,-0.364592969417572,0.146443098783493,1.78885436058044,0.0,0.0,0.0,0.0,0.0,0.175848066806793,2.00788974761963,0.0,4.80735492706299,2.17851138114929,-0.0704972818493843,,0.0,0.0277777779847383,0.0,0.0,0.0,2.61734342575073,0.0,3.27272725105286,0.0308634322136641,0.0277777779847383,2.65258955955505,0.0,0.0,184.0,0.0,0.0,,0.0,2.0,0.0,0.0,327.0,0.0,0.0,52.5999984741211,0.0833333358168602,0.0,0.0,2.0,0.0962250456213951,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.30192732810974,19.0,0.0,0.0,8.59655952453613,0.0,0.0,0.0,0.0,0.0,10.5520420074463,0.0 +InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.0,9.54866027832031,0.0,2.0,0.800000011920929,1.64893853664398,8.61419105529785,1064.06005859375,37.2799415588379,0.0,0.0,0.144337564706802,6.65785646438599,1.0,26.4264812469482,0.0,100.0,1396.16809082031,0.0,5.59413719177246,5.0,39.1879425048828,0.0,0.308925569057465,0.0,3.60843563079834,39.9731712341309,0.0,0.0,0.0589255653321743,0.0,1610.47924804688,2.58756160736084,0.0,0.0,0.0,0.0,2221.0087890625,1.48720228672028,51.3306350708008,0.0,0.0,2204.5634765625,0.0,2.0,0.0,0.0,2091.41137695312,0.0,1.0,0.0,0.0,1.55535352230072,0.0,1.65096366405487,0.0,2.44317030906677,0.0,0.0,1.5,2.74638485908508,0.0,0.0,0.0,12.7718200683594,0.0,0.901381373405457,7.30877113342285,0.0559016987681389,0.444444447755814,0.0,5.69600296020508,0.0,0.128973498940468,0.0,0.0,3.81434845924377,0.0,0.0,0.0,0.0,2.80175089836121,0.0,0.0,0.0,0.0,0.0161374304443598,1.69192349910736,1.0,0.0,0.0,0.0,0.0,16.3718814849854,0.325160652399063,0.0,1.0,1.08274519443512,0.0,0.0,0.0,7.31985712051392,-0.145196229219437,0.537790179252625,2.09707522392273,0.0,0.0,0.0,0.0,0.0,-0.0120442733168602,0.482744693756104,0.0298142395913601,5.32192802429199,3.22963523864746,-0.0163295939564705,,0.25,0.0451381132006645,0.0,0.0,0.0,5.72910070419312,0.0,4.25,0.00946060102432966,0.0771235302090645,7.15706396102905,0.0,0.0,291.0,0.0,0.0,,0.0,0.0,0.144337564706802,0.0,790.0,0.0,0.0,,0.170103460550308,0.0,0.0,3.0,0.22113448381424,0.0,0.0,0.5,8.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,9.83856391906738,28.0,3.0,0.0,8.78538227081299,3.0,0.0,4.05879878997803,0.0,4.0,14.5875759124756,0.0 +InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,0.0,12.7536916732788,0.0,0.0,1.0,2.95213150978088,12.7133007049561,4198.02978515625,29.3234062194824,0.0,0.0,0.235702261328697,10.8875417709351,0.0,30.9962768554688,0.0,154.0,2401.64306640625,0.0,9.24518871307373,0.0,49.1028366088867,0.0,1.02234101295471,0.0,7.76904773712158,54.328369140625,1.0,0.0,0.203263133764267,0.0,2983.21728515625,5.68195104598999,0.409913837909698,1.0,0.0,0.0,4688.267578125,4.49253940582275,49.328369140625,0.0,0.0,5092.56982421875,0.0,3.0,0.0,0.0,4363.2294921875,0.0,2.0,0.0,0.0,6.48212814331055,0.0,7.27739477157593,0.0,11.4271841049194,0.0,0.0,5.83534479141235,16.3264007568359,0.0,0.0,0.0,17.6223011016846,0.0,2.44885730743408,11.6528759002686,0.235702261328697,0.5,0.0,11.2231683731079,0.0,1.02234101295471,0.0,0.0,10.211859703064,0.0,0.0,0.0,0.0,8.7630443572998,0.0,0.0,0.0,0.0,0.203263133764267,7.03657674789429,2.0,0.0,0.0,0.0,0.0,20.2800006866455,0.267301738262177,0.0,3.0,5.27171230316162,0.520020961761475,0.0,0.0,7.35626983642578,-0.116824418306351,4.11148309707642,7.54717350006104,0.0,0.0,0.0,0.0,0.0,-0.0112868472933769,6.02293872833252,0.0833333358168602,5.75488758087158,6.93012809753418,-0.00525162275880575,,2.11247396469116,0.393634557723999,0.0,0.0,0.0,11.8592329025269,0.0,3.33615493774414,-0.000274349440587685,0.943473696708679,17.4724674224854,0.25,0.0,603.0,0.0,0.0,,0.0,1.0,0.0833333358168602,2.0,1772.0,0.0,0.0,57.5299987792969,0.393634557723999,0.0,0.0,0.0,0.976046919822693,0.0,0.0,0.0,12.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,13.497633934021,53.0,0.0,0.0,25.3226547241211,0.0,0.0,7.3121509552002,0.0,11.0,19.3969764709473,0.0 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,1.41421353816986,0.0,2.0,1.0,0.0,0.70710676908493,10.0200004577637,18.4255065917969,0.0,0.0,0.0,0.0,0.0,5.90347480773926,0.0,6.0,91.8749542236328,0.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,1.60356748104095,0.0,0.5,0.0,0.909137308597565,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.104592353105545,0.0,0.0,0.0,0.0,0.0,0.0,2.0,-0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0174320582300425,0.0,0.0,2.58496260643005,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.70710682868958,0.0 +InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.0,13.5594987869263,0.0,0.0,1.0,1.98792779445648,12.3368816375732,1645.06005859375,31.8178520202637,2.0,0.0,0.117851130664349,10.6761751174927,0.0,33.8510971069336,0.0,150.0,1784.80627441406,0.0,8.74736404418945,14.0,50.0887145996094,0.0,0.690704941749573,0.0,6.94765663146973,52.2511749267578,2.0,0.0,0.126966953277588,0.0,2101.46508789062,4.18646287918091,0.25,1.0,0.0,0.0,2972.5234375,3.05641078948975,44.5907783508301,0.934275984764099,0.0,2934.44580078125,0.0,1.0,0.0,0.0,2515.52734375,0.0,0.0,0.0,0.0,1.6135162115097,0.0,3.57736825942993,0.0,2.05933499336243,0.0,0.0,2.49804949760437,2.18212008476257,0.0,0.0,0.0,15.1631107330322,0.0,0.82171767950058,8.78829956054688,0.0510310381650925,0.5,0.0,6.45910167694092,0.0,0.164198160171509,0.0,0.0,4.48398685455322,0.0,0.0,0.0,0.0,2.94642210006714,0.0,0.0,0.0,0.0,0.0263272952288389,1.88280165195465,1.0,0.0,0.0,0.16666667163372,0.0,21.2403755187988,0.63787567615509,0.0,1.0,0.90139901638031,0.0,0.0,0.0,9.42768573760986,-0.365544497966766,0.539776146411896,2.28453755378723,0.0,0.0,0.0,0.0,0.0,0.0323413945734501,1.67667174339294,0.0228217728435993,5.80735492706299,5.04940223693848,0.0360292196273804,,1.0,0.156205251812935,0.0,0.0,0.0,8.18496227264404,0.0,4.85492658615112,0.018523883074522,0.142841443419456,11.3574256896973,0.0,0.0,740.0,0.0,0.0,,0.0,2.0,0.0680413842201233,0.0,2231.0,0.0,0.0,67.870002746582,0.578977882862091,0.0,0.0,4.0,0.822353780269623,0.0,0.0,0.0,17.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,16.7580299377441,45.0,0.0,0.0,17.7196140289307,0.0,1.0,2.79049205780029,0.0,0.0,19.5622673034668,0.0 +InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.0,6.07458591461182,0.0,2.0,0.666666686534882,1.05193173885345,5.42538833618164,205.050003051758,30.7489147186279,1.0,0.0,0.0,4.2009105682373,0.0,18.2318420410156,0.0,62.0,765.266784667969,0.0,3.55964088439941,2.0,27.9097862243652,0.0,0.331264495849609,0.0,2.40202164649963,35.0153160095215,1.0,0.0,0.0,0.0,872.808410644531,0.84684157371521,0.5,1.0,0.0,0.0,1178.14831542969,0.480059146881104,37.8123054504395,0.5,0.0,1164.56408691406,0.0,0.0,0.0,0.0,794.781677246094,0.0,1.0,0.0,0.0,0.953509449958801,0.0,6.08364343643188,0.0,1.27276432514191,0.0,0.0,0.0,1.48338282108307,0.0,0.0,0.0,8.18619728088379,0.0,0.486501425504684,4.08468055725098,0.0,0.400000005960464,0.0,3.05700969696045,0.0,0.0984921529889107,0.0,0.0,2.08938550949097,0.0,0.0,0.0,0.0,1.39634561538696,0.0,0.0,0.0,0.0,0.0,0.856650769710541,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.467190235853195,0.0,1.0,0.244910433888435,0.0,0.0,0.0,4.48148155212402,-0.171700775623322,0.100036710500717,0.447213590145111,0.0,0.0,0.0,0.0,0.0,-0.0102968225255609,1.61098504066467,0.0,4.70043992996216,2.37329196929932,-0.196363121271133,,0.0,0.020833333954215,0.0,0.0,0.0,4.11451005935669,0.0,2.26843094825745,0.160066336393356,0.0661673992872238,5.51226091384888,0.0,0.0,107.0,0.0,0.0,,0.0,1.0,0.0,0.0,226.0,0.0,0.0,46.5299987792969,0.0555555559694767,0.0,0.0,4.0,0.182469829916954,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,20.0,0.0,0.0,4.74510288238525,0.0,0.0,0.0,0.0,0.0,10.0080718994141,0.0 +InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,5.44726467132568,0.0,0.0,0.75,1.13807117938995,5.01995182037354,397.059997558594,37.2309875488281,0.0,0.0,0.0,3.35349273681641,0.0,24.8040046691895,0.0,50.0,1310.77294921875,0.0,1.19245004653931,0.0,38.0489349365234,0.0,0.471404522657394,0.0,0.799572467803955,42.8407173156738,0.0,0.0,0.0,0.0,1365.89172363281,0.607122421264648,0.0,0.0,2.0,0.0,1562.30541992188,0.222222223877907,18.3510818481445,0.0,0.0,1346.36462402344,0.0,0.0,0.200000002980232,0.0,912.896911621094,2.0,0.0,0.0,0.0,2.79835605621338,0.0,0.333333343267441,0.0,2.04103374481201,0.0,0.0,0.0,1.99655795097351,0.0,0.0,0.0,10.4639129638672,0.0,1.02779829502106,5.64440631866455,0.0,0.428571432828903,0.0,5.23244476318359,0.0,0.580584764480591,0.0,0.0,4.20304012298584,0.0,0.0,0.0,0.0,1.94427692890167,0.0,0.0,0.0,0.0,0.0,1.28772461414337,0.0,0.0,0.0,0.0,0.0,12.0,0.177577093243599,0.0,4.0,0.840137720108032,1.30139529705048,0.0,0.0,5.61224508285522,-0.155359894037247,0.224719107151031,0.0,0.0,0.0,0.0,0.0,0.0,0.0841490626335144,2.52982211112976,0.0,4.58496236801147,2.41421365737915,0.00510031124576926,,0.0,0.0,0.0,0.0,0.0,1.19245004653931,0.0,5.32544374465942,-0.070487879216671,0.0,1.2142448425293,0.0,0.0,122.0,0.0,0.0,,0.0,2.0,0.0,0.0,226.0,0.0,0.0,121.26000213623,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,9.72361469268799,0.0 +InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,0.0,10.3738040924072,0.0,0.0,1.0,3.33808398246765,10.9928312301636,1015.09997558594,31.6839733123779,0.0,0.0,0.288675129413605,7.02354145050049,0.0,27.7901458740234,0.0,116.0,1227.88500976562,0.0,5.75495624542236,2.0,45.7906455993652,0.0,1.05515933036804,0.0,4.68422794342041,46.8645324707031,4.0,0.0,0.144337564706802,3.0,1451.73327636719,3.88191843032837,1.44224953651428,0.0,0.0,0.0,2089.86694335938,1.59969186782837,55.2169647216797,0.0,0.0,2355.82861328125,0.0,5.0,0.908560276031494,0.0,2339.4501953125,0.0,0.0,0.0,0.0,1.78220582008362,0.0,6.35979080200195,0.0,2.66484522819519,0.0,0.0,1.81712055206299,2.92824816703796,0.0,0.0,0.0,12.9179286956787,0.0,1.06794381141663,6.69856309890747,0.0134987309575081,0.5,0.0,5.46984958648682,0.0,0.253803461790085,0.0,0.0,3.16128253936768,0.0,0.0,0.0,0.0,2.42342233657837,0.0,0.0,0.0,0.0,0.00449957698583603,1.3601850271225,1.0,0.0,0.0,0.0,0.0,21.043478012085,0.491885125637054,0.0,4.0,0.729861319065094,1.88988161087036,0.0,0.0,7.92000007629395,-0.162042796611786,0.331843882799149,1.60000002384186,0.0,0.0,0.0,0.0,0.0,-0.00504271406680346,7.77664518356323,0.0,5.52356195449829,5.45274448394775,0.0825981348752975,,0.571428596973419,0.020833333954215,0.0,0.0,0.0,7.7232494354248,0.0,4.9886622428894,-0.101204931735992,0.0383675172924995,11.4156951904297,0.0,0.0,275.0,0.0,0.0,,0.0,0.0,0.0,0.0,1042.0,0.0,0.0,94.879997253418,0.0555555559694767,0.0,0.0,4.0,0.124002821743488,0.0,0.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.5,39.0,0.0,0.0,5.60793161392212,0.0,1.0,1.0,0.0,0.0,18.1103668212891,0.0 +InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.0,7.64786720275879,0.0,3.0,1.0,1.18384337425232,7.0409984588623,436.070007324219,40.5782127380371,0.0,0.0,0.0,5.20134401321411,0.0,24.1846942901611,0.0,80.0,1116.095703125,0.0,4.47745370864868,4.0,38.804874420166,0.0,0.117851130664349,0.0,3.09911632537842,36.648365020752,0.0,0.0,0.0,0.0,1263.1806640625,1.99278771877289,0.0,0.0,0.0,0.0,1647.45532226562,1.12504601478577,39.5762329101562,0.0,0.0,1500.234375,0.0,0.0,0.0,0.0,1157.67102050781,0.0,0.0,0.0,0.0,0.887323915958405,0.0,3.72966551780701,0.0,1.20024490356445,0.0,0.0,0.0,1.1396152973175,0.0,0.0,0.0,10.3129959106445,0.0,0.611441671848297,5.80551862716675,0.0,0.5,0.0,4.37234592437744,0.0,0.0422577112913132,0.0,0.0,2.69405269622803,0.0,0.0,0.0,0.0,1.92209410667419,0.0,0.0,0.0,0.0,0.0,1.02991676330566,0.0,0.0,0.0,0.0,0.0,12.4567470550537,0.385863155126572,0.0,0.0,0.569130718708038,0.0,0.0,0.0,5.55765581130981,-0.334992468357086,0.248787298798561,0.0,0.0,0.0,0.0,0.0,0.0,0.322831213474274,0.0,0.0,5.0,2.01881408691406,-0.312575370073318,,0.0,0.0486111119389534,0.0,0.0,0.0,3.29462933540344,0.0,3.49519896507263,0.142923846840858,0.100482150912285,3.93014931678772,0.0,0.0,217.0,0.0,0.0,,0.0,1.0,0.0,0.0,449.0,0.0,0.0,,0.151374712586403,0.0,0.0,2.0,0.326454192399979,0.0,0.0,2.67269611358643,6.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.96540641784668,21.0,0.0,0.0,5.8085036277771,0.0,0.0,0.0,0.0,0.0,11.5436058044434,0.0 +InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,0.0,7.34333658218384,0.0,0.0,0.800000011920929,0.696923434734344,6.23109436035156,366.059997558594,23.3421745300293,0.0,0.0,0.0,4.67089414596558,0.0,21.3062553405762,0.0,72.0,898.305236816406,0.0,3.90320348739624,6.0,28.3607444763184,0.0,0.0,1.0,2.43085741996765,18.7186870574951,0.0,0.0,0.0,0.0,993.48828125,1.33397555351257,0.0,0.0,0.0,0.0,1223.16967773438,0.893950521945953,20.6632518768311,0.0,0.0,915.996765136719,0.0,2.0,0.0,0.0,806.70068359375,0.0,1.0,0.0,0.0,0.419836312532425,0.0,1.19055080413818,0.0,0.503469109535217,0.0,0.0,0.0,0.357917159795761,0.0,0.0,0.0,8.47770118713379,0.0,0.301312297582626,4.9884729385376,0.0,0.444444447755814,0.0,3.46341633796692,0.0,0.0,0.0,0.0,2.16759896278381,0.0,0.0,0.0,0.0,1.3986439704895,0.0,0.0,0.0,0.0,0.0,0.644287526607513,0.0,0.0,0.0,0.0,0.0,11.484375,0.249093428254128,0.0,0.0,0.269269406795502,0.0,0.0,0.0,5.91499996185303,-0.170019581913948,0.149924233555794,0.0,0.0,0.0,0.0,0.0,0.0,0.0931658074259758,0.0,0.0707106813788414,4.90689039230347,1.14638590812683,-0.0229811333119869,,0.0,0.067430354654789,0.0,0.0,0.0,1.91570425033569,0.0,3.81096410751343,-0.0970555245876312,0.032022051513195,1.96180355548859,0.0,0.0,228.0,0.0,0.0,,0.0,1.0,0.144337564706802,0.0,411.0,0.0,0.0,,0.20412415266037,0.0,0.0,2.0,0.131094351410866,0.0,0.0,2.16745042800903,6.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.69588470458984,15.0,0.0,0.0,5.75657844543457,2.0,0.0,0.0,0.0,0.0,10.5102252960205,0.0 +InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,0.0,6.38282871246338,0.0,0.0,1.0,2.25170421600342,6.75492286682129,394.070007324219,23.9456043243408,1.0,0.0,0.353553384542465,3.87427687644958,0.0,25.1114349365234,1.0,68.0,789.323608398438,0.0,2.77535319328308,3.0,27.7571105957031,0.0,0.117851130664349,0.0,2.10221409797668,20.8252925872803,2.0,0.0,0.0,0.0,859.956176757812,1.44199883937836,1.5,0.0,0.0,0.0,1144.84313964844,0.472422391176224,17.8306789398193,1.5,0.0,945.917175292969,0.0,1.0,0.0,0.0,681.85009765625,0.0,1.0,0.0,0.0,0.610434114933014,0.0,1.65096366405487,0.0,0.623062372207642,0.0,0.0,0.0,0.652079582214355,0.0,0.0,0.0,7.84846973419189,0.0,0.565622448921204,4.43060493469238,0.0263853166252375,0.5,0.0,3.26190948486328,0.0,0.0416666679084301,0.0,0.200000002980232,1.67259275913239,0.0,0.0,0.0,0.0,1.00856387615204,0.0,1.0,0.0,0.0,0.0,0.623534619808197,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.318284094333649,0.0,1.0,0.313660830259323,0.0,0.0,0.0,4.67999982833862,-0.23662468791008,0.0884123668074608,1.04004192352295,0.0,0.0,0.0,0.0,0.0,0.0591525845229626,1.65096366405487,0.0,4.80735492706299,2.110426902771,0.0689645409584045,,0.0,0.0240562614053488,0.0,0.0,0.0,2.52277731895447,0.0,4.3878116607666,-0.0484181232750416,0.0499732792377472,3.0443069934845,0.0,0.0,170.0,0.0,0.0,,0.0,0.0,0.0,0.0,323.0,0.0,0.0,110.029998779297,0.0680413842201233,0.0,0.0,3.0,0.184195280075073,0.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,16.0,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0,0.0,10.7675848007202,0.0 +InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,0.0,16.3164291381836,0.0,0.0,1.0,5.04432916641235,16.8730144500732,2531.10009765625,45.4522171020508,0.0,4.0,0.827350258827209,11.5512113571167,0.0,41.8478088378906,0.0,182.0,2024.63159179688,0.0,8.2292594909668,8.0,68.5800476074219,0.0,0.866025388240814,0.0,6.67625570297241,59.6956214904785,0.0,0.0,0.288675129413605,6.0,2300.72583007812,4.8347601890564,0.0,0.0,0.0,0.0,3067.30712890625,2.99500036239624,48.4770889282227,0.0,0.0,2934.60424804688,0.0,6.0,0.0,0.0,2450.2490234375,0.0,0.0,0.0,0.0,1.99808990955353,0.0,2.6993362903595,0.0,1.90088188648224,0.0,0.0,2.83667850494385,1.75991356372833,0.0,0.0,0.0,19.0046310424805,0.0,1.96494150161743,10.6457033157349,0.276997476816177,0.5,0.0,8.73727607727051,0.0,0.0714285746216774,0.0,0.0,5.05960083007812,0.0,0.0,0.0,0.0,2.97998738288879,0.0,0.0,0.0,0.0,0.00899915397167206,2.0638587474823,3.0,0.0,0.0,0.0,0.0,29.5544185638428,0.708991885185242,0.0,2.0,1.10510015487671,0.5,0.0,0.0,12.69753074646,-0.465263605117798,0.522680282592773,3.41147565841675,0.0,0.0,0.0,0.0,0.0,0.146192640066147,1.35937869548798,0.0,6.12928295135498,6.66292095184326,0.0444668717682362,,1.03291809558868,0.0835064053535461,0.0,0.0,0.0,7.65622472763062,0.0,10.0017232894897,-0.0710160285234451,0.12972991168499,8.37044811248779,0.225138455629349,0.0,923.0,0.0,0.0,,0.0,2.0,0.0,1.0,4426.0,0.0,0.0,,0.238835453987122,0.0,0.0,4.0,0.396553069353104,5.0,0.0,2.94168281555176,8.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,18.7284889221191,50.0,0.0,0.0,20.1678562164307,0.0,0.0,6.42616891860962,0.0,2.0,25.692024230957,0.0 +InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.0,9.79060173034668,0.0,2.0,1.0,2.06331372261047,9.59767055511475,805.080017089844,39.8288803100586,0.0,0.0,0.0,6.91688203811646,0.0,28.2292327880859,0.0,108.0,1388.92944335938,0.0,6.49101209640503,3.0,44.6234588623047,0.0,0.37306547164917,0.0,4.12562656402588,44.5125389099121,2.0,0.0,0.0,0.0,1622.19384765625,3.07228994369507,0.696238338947296,1.0,0.0,0.0,2274.90991210938,1.65272998809814,56.1704788208008,0.0,0.0,2192.85986328125,0.0,3.0,0.5,0.0,2039.75610351562,0.0,1.0,0.0,0.0,1.27205157279968,0.0,6.05824279785156,0.0,1.86974239349365,0.0,0.0,0.0,1.92393565177917,0.0,0.0,0.0,12.8896455764771,0.0,0.995753526687622,6.92212057113647,0.0,0.5,0.0,5.62123441696167,0.0,0.0752226859331131,0.0,0.0,3.12200856208801,0.0,0.0,0.0,0.0,2.39520812034607,0.0,0.0,0.0,0.0,0.0,1.28845059871674,0.0,0.0,0.0,0.0,0.0,17.3553714752197,0.61199963092804,0.0,2.0,0.822535634040833,0.5,0.0,0.0,7.05078125,-0.431727886199951,0.364492654800415,1.06365919113159,0.0,0.0,0.0,0.0,0.0,0.419425576925278,2.97564768791199,0.0353553406894207,5.39231729507446,3.65136551856995,-0.476954013109207,,0.0,0.0882791131734848,0.0,0.0,0.0,6.79193878173828,0.0,4.05000019073486,0.262337148189545,0.145135462284088,8.59389019012451,0.0,0.0,333.0,0.0,0.0,,0.0,3.0,0.0785674229264259,0.0,915.0,0.0,0.0,,0.315898060798645,0.0,0.0,3.0,0.603152692317963,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.98270320892334,32.0,0.0,0.0,9.84980869293213,0.0,2.0,0.0,0.0,1.0,15.7316865921021,0.0 +InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.0,12.5656108856201,0.0,0.0,0.899999976158142,0.985598564147949,9.48250579833984,3839.0400390625,29.0978755950928,2.0,0.0,0.0,6.8658275604248,0.0,26.9925518035889,0.0,106.0,1303.87524414062,0.0,4.40548419952393,0.0,31.5414905548096,0.0,0.0,0.0,3.22417974472046,32.3209190368652,2.0,0.0,0.0,0.0,1337.68701171875,2.0799458026886,0.142857149243355,2.0,0.0,0.0,1472.62731933594,1.09640455245972,31.3209190368652,1.06904494762421,0.0,1475.82543945312,0.0,6.0,0.0,0.0,1392.97229003906,0.0,0.0,0.0,0.0,1.03025674819946,0.0,1.06664621829987,0.0,1.02661406993866,0.0,0.0,0.0,0.912182211875916,0.0,0.0,0.0,17.6871891021729,0.0,0.526099443435669,10.8788709640503,0.0,0.473684221506119,0.0,7.40613651275635,0.0,0.0,0.0,0.0,5.05840015411377,0.0,0.0,0.0,0.0,2.90082335472107,0.0,0.0,0.0,0.0,0.0,1.89997231960297,0.0,0.0,0.0,0.142857149243355,0.0,26.0,0.536209285259247,0.0,4.0,1.04085147380829,0.500584125518799,0.0,0.0,18.3673477172852,-0.334569275379181,0.427991777658463,8.03979301452637,0.0,0.0,0.0,0.0,0.0,0.124197535216808,2.24943399429321,0.0,5.70043992996216,1.80209517478943,-0.0349373295903206,,0.0,0.0,0.0,0.0,0.0,1.96531772613525,0.0,15.7526750564575,0.0354279801249504,0.0,2.02986979484558,0.0,0.0,720.0,0.0,0.0,,0.0,2.0,0.0,0.0,2351.0,0.0,0.0,52.5999984741211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,16.182544708252,29.0,0.0,0.0,12.4563493728638,0.0,0.0,0.0,0.0,14.0,19.6231098175049,0.0 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,,8.68860054016113,,,0.75,0.816229462623596,6.6829719543457,1138.0400390625,27.6216793060303,,0.0,0.0,5.77849531173706,,21.446569442749,,82.0,1180.94067382812,,4.55618572235107,3.0,26.8893165588379,0.0,0.252697080373764,,3.67804598808289,35.5335540771484,,0.0,0.0,,1337.33093261719,2.2061812877655,0.0,1.0,,,1782.46008300781,1.09092390537262,36.8369598388672,0.25,,2004.66821289062,,3.0,0.0,,1867.35388183594,,,0.0,,1.07702970504761,0.0,3.30192732810974,,1.65428960323334,,0.0,0.0,2.10011291503906,,,,11.9580812454224,0.0,0.403632521629333,6.6851634979248,0.0,0.428571432828903,0.0,4.27240991592407,0.0,0.0882295519113541,,0.0,3.13706588745117,0.0,,0.0,,2.1685688495636,0.0,0.0,,,0.0,1.4793416261673,0.0,,0.0,0.0,,16.0555553436279,0.439872741699219,,3.0,0.801738023757935,0.451168537139893,0.0,0.0,8.22684288024902,-0.283845722675323,0.354189842939377,5.12322807312012,,,0.0,,,0.101935885846615,3.27953839302063,0.0,5.16992521286011,2.43504238128662,-0.0707943215966225,,0.0,0.0240562614053488,,0.0,0.0,4.17402601242065,,3.99583768844604,0.0213385242968798,0.0447789765894413,6.2009449005127,0.0,0.0,199.0,0.0,0.0,,0.0,1.0,0.0,0.0,569.0,0.0,,29.5400009155273,0.0680413842201233,0.0,,3.0,0.135508760809898,0.0,,0.0,6.0,0.0,0.0,,0.0,0.0,,,,2.0,,0.0,,,6.41050004959106,28.0,0.0,0.0,11.7720756530762,0.0,1.0,0.0,,4.0,13.5436058044434, +InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,0.0,9.79351234436035,0.0,0.0,1.0,2.66697072982788,9.84464263916016,1605.05004882812,28.9821853637695,0.0,0.0,0.353553384542465,6.59728097915649,0.0,27.0011444091797,0.0,108.0,1690.65942382812,0.0,5.98008966445923,5.0,41.3305969238281,0.0,0.377425491809845,0.0,4.33900594711304,41.669361114502,1.0,0.0,0.0,0.0,1966.28369140625,3.03930711746216,0.0,0.0,1.0,0.0,2764.02197265625,1.81222486495972,52.1485710144043,0.0,0.0,2840.16064453125,0.0,5.0,0.5,0.0,2676.76123046875,0.0,0.0,0.0,0.0,1.69068372249603,0.0,2.38110160827637,0.0,3.02158188819885,0.0,0.0,1.07456994056702,3.72413420677185,0.0,0.0,0.0,14.1458425521851,0.0,1.81046080589294,8.16397380828857,0.223606795072556,0.5,0.0,7.26056241989136,0.0,0.152476251125336,0.0,0.0,3.91461849212646,0.0,0.0,0.0,0.0,3.3371479511261,0.0,0.0,0.0,0.0,0.0,2.27676701545715,1.0,0.0,0.0,0.0,0.0,17.3553714752197,0.352511644363403,0.0,5.0,1.34954237937927,2.58640933036804,0.0,0.0,7.05078125,-0.328543245792389,0.770153105258942,4.09751462936401,0.0,0.0,0.0,0.0,0.0,0.364036232233047,5.34176588058472,0.0,5.39231729507446,3.36804533004761,-0.329528421163559,,2.62652778625488,0.0753762871026993,0.0,0.0,0.0,6.18960809707642,0.0,4.48753452301025,0.142609372735023,0.0980376005172729,8.21323013305664,0.0,0.0,328.0,0.0,0.0,,0.0,2.0,0.0,0.0,896.0,0.0,0.0,,0.157617628574371,0.0,0.0,1.0,0.217914864420891,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,6.94562911987305,32.0,0.0,0.0,6.86852598190308,0.0,2.0,0.863054394721985,0.0,1.0,15.6209554672241,0.0 +InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,0.0,8.37002754211426,0.0,2.0,1.0,2.06008291244507,8.23254680633545,478.059997558594,36.1089019775391,1.0,1.0,0.144337564706802,6.6889796257019,0.0,24.7303981781006,0.0,96.0,1218.90148925781,0.0,5.67758846282959,3.0,41.0687408447266,0.0,0.508714139461517,0.0,3.71452355384827,42.2349891662598,2.0,0.0,0.0833333358168602,0.0,1439.32897949219,2.57059955596924,0.25,2.0,0.0,0.0,2083.60327148438,1.28520858287811,46.5964393615723,0.816496610641479,0.0,1987.9072265625,0.0,1.0,0.0,0.0,1607.66259765625,0.0,0.0,0.0,0.0,1.50785207748413,0.0,3.78929138183594,0.0,2.03949403762817,0.0,0.0,1.83548891544342,2.04670238494873,0.0,0.0,0.0,10.9562530517578,1.0,1.01448941230774,5.80018472671509,0.0589255653321743,0.5,0.0,4.82022571563721,0.0,0.0951062366366386,0.0,0.0,3.0411159992218,0.0,0.0,0.0,0.0,2.11012005805969,0.0,0.0,0.0,0.0,0.0107582872733474,1.15123641490936,1.0,0.0,0.0,0.0,0.0,14.4099721908569,0.547833204269409,0.0,1.0,0.687051653862,0.333333343267441,0.0,0.0,5.17479181289673,-0.357630550861359,0.300581455230713,1.89521038532257,0.0,0.0,0.0,0.0,0.0,0.230249717831612,2.28830480575562,0.0228217728435993,5.16992521286011,4.36548757553101,-0.211741030216217,,1.41421353816986,0.0900989770889282,0.0,0.0,0.0,7.37328433990479,0.0,2.65927982330322,0.199660316109657,0.161493748426437,9.29910278320312,0.0,0.0,232.0,0.0,0.0,,0.0,2.0,0.0680413842201233,0.0,559.0,0.0,0.0,,0.359561771154404,0.0,0.0,3.0,0.773125171661377,1.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.79389321804047,30.0,0.0,0.0,8.26637077331543,0.0,1.0,1.27788615226746,0.0,0.0,13.4996356964111,0.0 +InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,6.75402021408081,0.0,0.0,0.800000011920929,0.910683631896973,6.03990364074707,1187.02001953125,14.7199764251709,0.0,0.0,0.0,4.7876935005188,0.0,15.9971113204956,0.0,70.0,944.191284179688,0.0,3.51453518867493,0.0,20.6647415161133,0.0,0.0833333358168602,0.0,3.00613451004028,18.3323707580566,0.0,0.0,0.0,0.0,1063.29992675781,1.83991479873657,0.0,0.0,0.0,0.0,1397.30212402344,1.04034233093262,12.3323707580566,0.0,0.0,1250.13012695312,0.0,4.0,0.142857149243355,0.0,823.581909179688,0.0,0.0,0.0,0.0,1.33956229686737,0.0,1.0,0.0,1.57294845581055,0.0,0.0,0.0,1.85278844833374,0.0,0.0,0.0,9.5512809753418,0.0,0.697213590145111,5.82355165481567,0.0,0.444444447755814,0.0,4.81365871429443,0.0,0.0625,0.0,0.0,3.68120312690735,0.0,0.0,0.0,0.0,2.48398947715759,0.0,0.0,0.0,0.0,0.0,1.93499660491943,0.0,0.0,0.0,0.0,0.0,10.5155553817749,0.197275653481483,0.0,2.0,1.09885156154633,0.111111111938953,0.0,0.0,4.67999982833862,-0.125174596905708,0.589834570884705,4.01577949523926,0.0,0.0,0.0,0.0,0.0,-0.022059790790081,0.894427180290222,0.0,4.80735492706299,1.75930559635162,0.0430801846086979,,0.0,0.111803397536278,0.0,0.0,0.0,2.1989119052887,0.0,2.75,0.0414571054279804,0.167705103754997,2.88035488128662,0.0,0.0,200.0,0.0,0.0,,0.0,2.0,0.0,0.0,315.0,0.0,0.0,,0.16666667163372,0.0,0.0,0.0,0.262891709804535,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.90748405456543,18.0,0.0,0.0,8.59655952453613,0.0,2.0,0.0,0.0,8.0,9.96625518798828,0.0 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,,3.78769373893738,,,0.666666686534882,0.577350258827209,3.3650438785553,140.020004272461,16.0727424621582,,0.0,0.0,2.30453038215637,,10.1179227828979,,36.0,411.37646484375,,1.4267463684082,4.0,14.2358455657959,0.0,0.0,,1.30473780632019,11.2358455657959,,0.0,0.0,,436.046875,0.333333343267441,0.0,0.0,,,513.993774414062,0.0,4.11792278289795,0.0,,341.955291748047,,0.0,0.0,,91.2741775512695,,,0.0,,0.329329013824463,0.0,0.333333343267441,,0.259733587503433,,0.0,0.0,0.316126346588135,,,,5.0206446647644,0.0,0.285207271575928,2.67698907852173,0.0,0.400000005960464,0.0,1.98798704147339,0.0,0.0,,0.0,1.12198138237,0.0,,0.0,,0.588768482208252,0.0,1.0,,,0.0,0.440440118312836,0.0,,0.0,0.0,,6.125,0.0672009140253067,,0.0,0.095069095492363,0.0,0.0,0.0,2.51999998092651,-0.0198609493672848,0.0,0.0,,,0.0,,,-0.00337254512123764,0.0,0.0,4.0,0.816496610641479,-0.00221526832319796,,0.0,0.0277777779847383,,0.0,0.0,0.760079681873322,,1.79999995231628,-0.0298122633248568,0.0475345477461815,1.13807117938995,0.0,0.0,58.0,,0.0,,0.0,0.0,0.0,0.0,62.0,0.0,,26.0200004577637,0.0833333358168602,0.0,,2.0,0.16666667163372,0.0,,0.0,6.0,0.0,0.0,,0.0,0.0,,,,0.0,,,,,3.30192732810974,7.0,0.0,0.0,5.65685415267944,,,0.0,,0.0,5.98312759399414, +InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0,10.5628814697266,0.0,0.0,0.857142865657806,1.47839784622192,9.36215782165527,1059.06005859375,25.8178520202637,2.0,0.0,0.0,6.84043979644775,0.0,25.6572933197021,0.0,106.0,1154.24035644531,0.0,5.57426118850708,8.0,35.0917282104492,0.0,0.0,0.0,4.02635478973389,31.6538467407227,0.0,0.0,0.0,0.0,1284.85107421875,2.68086767196655,0.125,0.0,0.0,0.0,1644.35974121094,1.54020321369171,31.0374031066895,1.07456994056702,0.0,1527.96325683594,0.0,1.0,0.0,0.0,1334.82568359375,0.0,2.0,0.0,0.0,0.624083042144775,0.0,3.73671245574951,0.0,0.76693993806839,0.0,0.0,0.0,0.719523727893829,0.0,0.0,0.0,12.2241535186768,0.0,0.465428918600082,6.50499582290649,0.0,0.461538463830948,0.0,4.43130016326904,0.0,0.0,0.0,0.0,2.66047382354736,0.0,0.0,0.0,0.0,1.70881175994873,0.0,0.0,0.0,0.0,0.0,1.01166152954102,0.0,0.0,0.0,0.16666667163372,0.0,18.3402652740479,0.59227979183197,0.0,2.0,0.466844409704208,0.0769230797886848,0.0,0.0,9.33333301544189,-0.530835747718811,0.20211660861969,2.5582754611969,0.0,0.0,0.0,0.0,0.0,0.41186597943306,2.26892328262329,0.0,5.45943164825439,2.29958534240723,-0.200011014938354,,0.0,0.0555555559694767,0.0,0.0,0.0,3.61627101898193,0.0,6.57439422607422,0.0774869248270988,0.0639632046222687,4.28365278244019,0.0,0.0,458.0,0.0,0.0,,0.0,2.0,0.0,0.0,1221.0,0.0,0.0,83.6399993896484,0.16666667163372,0.0,0.0,4.0,0.260110020637512,0.0,0.0,0.16666667163372,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,7.10457706451416,28.0,0.0,0.0,13.166036605835,0.0,0.0,0.0,0.0,0.0,15.9493827819824,0.0 +InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,6.1819806098938,0.0,0.0,1.0,0.926776707172394,4.76776695251465,685.059997558594,38.5826110839844,2.0,0.0,0.176776692271233,3.0909903049469,0.0,34.3139381408691,0.0,52.0,920.453491210938,0.0,2.38388347625732,0.0,44.3260612487793,0.0,0.0,0.0,1.10355341434479,34.389705657959,0.0,0.0,0.0,0.0,953.295166015625,0.728553414344788,0.0,0.0,2.0,1.0,1078.37683105469,0.25,35.8325004577637,0.0,0.0,1023.54962158203,0.0,6.0,0.0,0.0,869.674133300781,1.0,0.0,0.0,0.0,3.29203581809998,0.0,0.0,0.0,5.67750644683838,0.0,0.0,0.0,4.92355966567993,0.0,0.0,0.0,11.6607990264893,0.0,2.19089031219482,9.67852687835693,0.335410207509995,0.5,0.0,9.97224903106689,0.0,0.0,0.0,0.0,8.14529705047607,0.0,0.0,0.0,0.0,7.65718603134155,0.0,0.0,0.0,0.0,0.0,4.77620124816895,0.0,0.0,0.0,0.5,0.0,13.0,0.324194967746735,0.0,3.0,3.56829428672791,0.412740916013718,0.0,0.0,7.40816307067871,-0.25776344537735,1.16189503669739,3.34758639335632,0.0,0.0,0.0,0.0,0.0,0.207857683300972,0.0,0.0,4.70043992996216,1.43566012382507,-0.19646829366684,,0.0,0.0,0.0,0.0,0.0,2.31066012382507,0.0,6.12244892120361,0.125257968902588,0.0,1.73299515247345,0.0,0.0,146.0,0.0,0.0,,0.0,0.0,0.0,0.0,280.0,0.0,0.0,110.959999084473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.47084140777588,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,10.1568546295166,0.0 +InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.0,8.36147880554199,0.0,4.0,0.800000011920929,1.46342706680298,7.36223173141479,270.079986572266,51.9488906860352,2.0,0.0,0.0,6.68921136856079,0.0,27.7995014190674,0.0,88.0,1331.99060058594,0.0,4.97691059112549,0.0,44.4912033081055,0.0,0.635957181453705,0.0,3.45744776725769,75.1672744750977,2.0,0.0,0.0,0.0,1573.21215820312,1.65980064868927,0.142857149243355,2.0,0.0,0.0,2261.37133789062,0.983907520771027,89.1520309448242,1.06904494762421,0.0,2515.92846679688,0.0,0.0,0.0,0.0,2003.64831542969,0.0,0.0,0.0,0.0,2.17047929763794,0.0,14.2036352157593,0.0,3.04640102386475,0.0,0.0,0.0,4.23468828201294,0.0,0.0,0.0,12.1685667037964,0.0,0.775280058383942,5.90078020095825,0.0,0.444444447755814,0.0,4.50094985961914,0.0,0.323284298181534,0.0,0.0,3.74773645401001,0.0,0.0,0.0,0.0,2.35550689697266,0.0,0.0,0.0,0.0,0.0,1.4594361782074,0.0,0.0,0.0,0.142857149243355,0.0,16.0555553436279,0.760686099529266,0.0,2.0,0.593032777309418,0.111111111938953,0.0,0.0,6.43787002563477,-0.318952411413193,0.230856388807297,0.0,0.0,0.0,0.0,0.0,0.0,0.209316372871399,3.79042077064514,0.0,5.16992521286011,4.19927072525024,-0.45962581038475,,0.0,0.015625,0.0,0.0,0.0,7.08951711654663,0.0,2.96296286582947,-0.00323764956556261,0.0864933356642723,10.8117322921753,0.0,0.0,228.0,0.0,0.0,,0.0,2.0,0.0,0.0,555.0,0.0,0.0,52.5999984741211,0.0370370373129845,0.0,0.0,6.0,0.190914839506149,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,33.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0330152511597,0.0 +InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.0,4.71521425247192,0.0,0.0,0.666666686534882,0.705118358135223,4.16961240768433,199.029998779297,11.9089260101318,0.0,0.0,0.0,3.03412985801697,0.0,10.8303689956665,0.0,46.0,449.891967773438,0.0,2.33534574508667,4.0,14.7710237503052,0.0,0.232307806611061,0.0,1.34171581268311,13.8269233703613,1.0,0.0,0.0,0.0,493.364807128906,0.565641164779663,0.5,1.0,0.0,0.0,616.551086425781,0.240562617778778,10.6014852523804,0.0,0.0,511.944854736328,0.0,0.0,0.0,0.0,256.833312988281,0.0,1.0,0.0,0.0,0.373803436756134,0.0,2.38110160827637,0.0,0.38775846362114,0.0,0.0,0.0,0.304398387670517,0.0,0.0,0.0,5.24221324920654,0.0,0.20114566385746,2.79375624656677,0.0,0.400000005960464,0.0,1.89240300655365,0.0,0.0372324176132679,0.0,0.0,1.19119846820831,0.0,0.0,0.0,0.0,0.691772222518921,0.0,1.0,0.0,0.0,0.0,0.355156183242798,0.0,0.0,0.0,0.0,0.0,8.10000038146973,0.222402125597,0.0,0.0,0.104194834828377,0.0,0.0,0.0,3.40828394889832,-0.0913058817386627,0.0317815840244293,0.0,0.0,0.0,0.0,0.0,0.0,0.0159692261368036,0.0,0.0,4.32192802429199,1.49826681613922,-0.0818986743688583,,0.0,0.0277777779847383,0.0,0.0,0.0,2.17455840110779,0.0,1.99111115932465,0.046682670712471,0.0299263969063759,2.13370633125305,0.0,0.0,76.0,0.0,0.0,,0.0,1.0,0.0,0.0,114.0,0.0,0.0,63.3199996948242,0.0833333358168602,0.0,0.0,2.0,0.131445854902267,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.96540641784668,12.0,0.0,0.0,5.55315780639648,0.0,0.0,0.0,0.0,0.0,7.56047773361206,0.0 +InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,2.0,0.0,2.0,1.0,2.0,3.0,4.03999996185303,23.4295959472656,0.0,0.0,0.5,0.0,0.0,9.06704521179199,0.0,20.0,117.402870178223,0.0,0.0,0.0,29.8908538818359,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,110.674240112305,0.0,0.0,0.0,0.0,0.0,113.677749633789,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.52371573448181,0.0,0.647939085960388,1.51185786724091,0.0918367356061935,0.5,0.0,1.57142853736877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.0,0.274052321910858,0.0,0.0,0.0,0.0,0.0,0.0,1.0,-0.213030725717545,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0760045647621155,0.0,0.0,3.32192802429199,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0 +InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,8.27572727203369,0.0,6.0,0.5,2.68646693229675,9.15251350402832,535.059997558594,64.2765197753906,0.0,2.0,0.291666656732559,9.63646221160889,0.0,32.7104225158691,0.0,120.0,2413.42651367188,0.0,8.21460342407227,0.0,74.0370788574219,0.0,2.41360354423523,0.0,6.56834268569946,139.927490234375,0.0,0.0,0.857122421264648,0.0,3243.2490234375,4.79024696350098,0.0,0.0,0.0,0.0,5806.5712890625,3.16466569900513,113.313598632812,0.0,0.0,5480.29931640625,0.0,0.0,0.0,0.0,3404.0166015625,0.0,0.0,0.0,0.0,9.48432064056396,0.0,7.38313722610474,0.0,16.9049129486084,0.0,0.0,9.59415340423584,28.0790271759033,0.0,0.0,0.0,13.4745693206787,0.0,2.75688409805298,8.04552745819092,0.324377715587616,0.333333343267441,0.0,8.9014196395874,0.0,2.70829272270203,0.0,0.0,9.41585636138916,0.0,0.0,0.0,0.0,7.61427307128906,0.0,0.0,0.0,0.0,1.02878987789154,5.89081382751465,3.0,0.0,0.0,0.0,0.0,11.7959184646606,0.254131346940994,0.0,0.0,4.16053533554077,0.0,0.0,0.0,2.86127543449402,-0.00357348960824311,2.56172347068787,0.0,0.0,0.0,0.0,0.0,0.0,-0.103815689682961,0.0,0.230051502585411,5.16992521286011,9.02845096588135,-0.12751305103302,,0.0,0.845332324504852,0.0,0.0,0.0,16.5834712982178,0.0,0.855424344539642,0.0828616917133331,2.54049110412598,27.8911323547363,2.38110160827637,0.0,198.0,0.0,0.0,,0.0,2.0,0.279751896858215,0.0,448.0,0.0,0.0,0.0,0.970098853111267,0.0,0.0,0.0,2.74808025360107,4.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,1.88988161087036,43.0,0.0,0.0,7.7707200050354,0.0,0.0,2.55688285827637,0.0,1.0,13.0854215621948,0.0 +InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.0,5.51974439620972,0.0,2.0,0.5,1.16385459899902,5.28918552398682,124.059997558594,29.6944217681885,0.0,0.0,0.0,4.08701467514038,0.0,17.3427772521973,0.0,58.0,671.283203125,0.0,2.58578085899353,2.0,26.910343170166,0.0,0.438832193613052,0.0,1.98182582855225,31.6846027374268,2.0,0.0,0.0,0.0,759.587097167969,1.08014357089996,0.5,0.0,0.0,0.0,1009.60852050781,0.420854866504669,29.1615123748779,0.0,0.0,904.378234863281,0.0,0.0,0.0,0.0,485.589569091797,0.0,0.0,0.0,0.0,0.94173264503479,0.0,3.53277564048767,0.0,1.09986865520477,0.0,0.0,0.0,1.14176058769226,0.0,0.0,0.0,7.26354789733887,0.0,0.511299014091492,3.66602420806885,0.0,0.333333343267441,0.0,2.89460110664368,0.0,0.106913715600967,0.0,0.0,1.90005350112915,0.0,0.0,0.200000002980232,0.0,1.15187275409698,0.0,1.0,0.0,0.0,0.0,0.591205477714539,0.0,0.0,0.0,0.0,0.0,10.0833330154419,0.192823201417923,0.0,0.0,0.284130305051804,0.0,0.0,0.0,3.80622839927673,0.00614629266783595,0.0723724663257599,0.0,0.0,0.0,0.0,0.0,0.0,-0.038517564535141,0.0,0.0,4.58496236801147,2.66998910903931,-0.052906721830368,,0.0,0.020833333954215,0.0,0.0,0.0,2.97765898704529,0.0,2.25,-0.0900984555482864,0.0685906410217285,4.23471641540527,0.0,0.0,110.0,0.0,0.0,,0.0,0.0,0.0,0.0,188.0,0.0,0.0,71.8399963378906,0.0555555559694767,0.0,0.0,4.0,0.198741674423218,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.5,17.0,0.0,0.0,5.11154460906982,0.0,0.0,0.0,0.0,0.0,9.30096530914307,0.0 +InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,6.9696741104126,0.0,0.0,1.0,1.50412690639496,5.99574851989746,1159.05004882812,34.4548568725586,1.0,0.0,0.176776692271233,3.92992234230042,0.0,34.3120613098145,0.0,64.0,1027.95495605469,0.0,2.86220788955688,0.0,46.8755722045898,0.0,0.0,0.0,1.53402709960938,37.5733680725098,1.0,0.0,0.0,0.0,1107.3515625,0.853501558303833,0.0,0.0,2.0,1.0,1335.33129882812,0.34552201628685,36.1652183532715,0.5,0.0,1297.45678710938,0.0,6.0,0.0,0.0,1253.4677734375,0.0,0.0,0.0,0.0,3.26287221908569,0.0,0.25,0.0,5.44970560073853,0.0,0.0,0.0,6.20048666000366,0.0,0.0,0.0,12.2131633758545,0.0,2.09599328041077,7.98739242553711,0.16778901219368,0.5,0.0,7.9396915435791,0.0,0.0,0.0,0.0,6.1216926574707,0.0,0.0,0.0,0.0,5.14186000823975,0.0,0.0,0.0,0.0,0.0,3.25746941566467,0.0,0.0,0.0,0.0,0.0,15.0,0.284359306097031,0.0,5.0,2.11401557922363,1.74896919727325,0.0,0.0,7.30246925354004,-0.241308927536011,1.00390303134918,4.15736055374146,0.0,0.0,0.0,0.0,0.0,0.20266580581665,3.19577169418335,0.0,4.90689039230347,2.12605309486389,-0.0988234579563141,,0.0,0.0,0.0,0.0,0.0,3.61805701255798,0.0,6.22222232818604,-0.0204157624393702,0.0,3.96677088737488,0.0,0.0,164.0,0.0,0.0,,0.0,0.0,0.0,0.0,386.0,0.0,0.0,86.7099990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.56462162733078,18.0,0.0,0.0,2.21041893959045,0.0,0.0,0.0,0.0,3.0,11.8973407745361,0.0 +InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,1.73205077648163,0.0,1.0,1.0,0.577350258827209,1.73205077648163,4.03000020980835,98.2289352416992,0.0,0.0,0.0,0.0,0.0,16.2570877075195,0.0,12.0,284.861633300781,0.0,0.0,0.0,83.5319900512695,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,242.417053222656,0.0,0.0,0.0,0.0,0.0,168.016525268555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.6391658782959,0.0,2.5250928401947,2.92244052886963,0.0,0.5,0.0,4.79835081100464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.113729648292065,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,-0.084744393825531,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278795715421438,0.0,0.0,3.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0 +InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,8.8979959487915,0.0,0.0,0.800000011920929,1.91957592964172,8.19718456268311,1258.06994628906,33.8215484619141,3.0,0.0,0.176776692271233,5.50829362869263,0.0,33.8517189025879,0.0,90.0,1014.22424316406,0.0,4.7468409538269,1.0,43.4697799682617,0.0,0.16666667163372,0.0,3.09187316894531,41.4071273803711,0.0,0.0,0.0,0.0,1126.97888183594,2.04244256019592,0.0,0.0,0.0,1.0,1485.33422851562,1.26112627983093,41.7638168334961,0.0,0.0,1478.7646484375,0.0,9.0,0.0,0.0,1402.73681640625,1.0,0.0,0.0,0.0,1.90711963176727,0.0,2.94168281555176,0.0,2.66581845283508,0.0,0.0,0.0,2.37209272384644,0.0,0.0,0.0,13.7544717788696,0.0,1.44108521938324,8.89717674255371,0.111803397536278,0.444444447755814,0.0,7.16955280303955,0.0,0.0577350258827209,0.0,0.0,4.55974721908569,0.0,0.0,0.0,0.0,3.38412761688232,0.0,0.0,0.0,0.0,0.0,1.54264938831329,0.0,0.0,0.0,1.5,0.0,17.0526313781738,0.535009741783142,0.0,5.0,0.986797273159027,1.54871988296509,0.0,0.0,7.69526624679565,-0.466580539941788,0.517177760601044,3.25366878509521,0.0,0.0,0.0,0.0,0.0,0.441913247108459,5.53954696655273,0.0,5.24792766571045,3.01612949371338,-0.385480850934982,,0.0,0.0144337564706802,0.0,0.0,0.0,4.7674298286438,0.0,5.47919130325317,0.216204479336739,0.0286596473306417,5.52602338790894,0.0,0.0,266.0,0.0,0.0,,0.0,0.0,0.0,0.0,720.0,0.0,0.0,95.370002746582,0.0680413842201233,0.0,0.0,3.0,0.155437618494034,0.0,0.0,0.5,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.646330416202545,26.0,0.0,0.0,3.08086538314819,2.0,0.0,0.0,0.0,2.0,14.4662551879883,0.0 +InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,,0.0,0.0,0.333333343267441,,,8.01000022888184,8.35998821258545,0.0,0.0,,,0.0,8.66474056243896,0.0,38.0,,0.0,,0.0,11.3323707580566,0.0,,0.0,,7.16618537902832,0.0,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,2.0,0.0,0.0,,0.0,2.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,,0.25,0.0,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,6.125,0.113983675837517,0.0,1.0,,0.5,0.0,,2.08264470100403,-0.0817670300602913,,3.70107173919678,0.0,0.0,,0.0,0.0,0.0183147843927145,0.0,,4.0,,0.00603675283491611,,0.0,,0.0,0.0,0.0,,0.0,1.79999995231628,0.000423653342295438,,,0.0,,52.0,0.0,0.0,,,0.0,,0.0,59.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.08364343643188,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0 +InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,3.3938467502594,0.0,0.0,0.333333343267441,0.288675129413605,2.74318218231201,247.009994506836,7.77446889877319,0.0,0.0,0.0,1.89384686946869,0.0,7.33209180831909,0.0,30.0,282.326141357422,0.0,1.30671286582947,0.0,8.66418361663818,0.0,0.0,0.0,0.901047587394714,5.66418409347534,1.0,0.0,0.0,0.0,292.196197509766,0.20412415266037,0.0,0.0,0.0,0.0,321.069000244141,0.0,1.33209192752838,0.0,0.0,188.0625,0.0,0.0,0.0,0.0,27.6939754486084,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.153093114495277,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,4.44378232955933,0.0,0.102062076330185,2.91123104095459,0.0,0.25,0.0,2.09933519363403,0.0,0.0,0.0,0.0,1.4112309217453,0.0,0.0,0.0,0.0,0.946114242076874,0.0,0.0,0.0,0.0,0.0,0.632392168045044,0.0,0.0,0.0,0.0,0.0,5.14285707473755,0.119860500097275,0.0,0.0,0.0721687823534012,0.0,0.0,0.0,2.34375,-0.0240863692015409,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.0319590643048286,0.0,0.0,3.80735492706299,0.40824830532074,-0.00359773938544095,,0.0,0.0883883461356163,0.0,0.0,0.0,0.433012694120407,0.0,1.5,-0.000287080794805661,0.0360843911767006,0.40824830532074,0.0,0.0,45.0,0.0,0.0,,0.0,1.0,0.0,0.0,42.0,0.0,0.0,17.0699996948242,0.102062076330185,0.0,0.0,0.0,0.102062076330185,1.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.08364343643188,5.0,0.0,0.0,3.04182171821594,0.0,0.0,0.0,0.0,5.0,5.11288404464722,0.0 +InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,0.0,8.93817615509033,0.0,2.0,1.0,1.79397916793823,8.3843879699707,1027.05004882812,36.3344345092773,0.0,0.0,0.144337564706802,7.30508995056152,0.0,24.9000301361084,0.0,98.0,1358.80993652344,0.0,4.87365961074829,2.0,38.8552474975586,0.0,0.734156131744385,0.0,3.66019463539124,54.7174377441406,0.0,0.0,0.102062076330185,0.0,1571.0166015625,2.21019387245178,0.142857149243355,1.0,0.0,0.0,2178.38159179688,1.25035417079926,35.388484954834,0.0,0.0,2131.93432617188,0.0,1.0,0.0,0.0,1527.48059082031,0.0,2.0,0.0,0.0,2.42541885375977,0.0,4.83240985870361,0.0,2.76627659797668,0.0,0.0,1.54066956043243,2.79258990287781,0.0,0.0,0.0,12.2996616363525,0.0,1.19112622737885,7.14611101150513,0.125,0.5,0.0,6.04443788528442,0.0,0.249260321259499,0.0,0.0,4.62678146362305,0.0,0.0,0.0,0.0,2.782062292099,0.0,0.0,0.0,0.0,0.025000000372529,1.86355423927307,1.0,0.0,0.0,0.0,0.0,15.3900003433228,0.331479400396347,0.0,1.0,0.898856818675995,0.0,0.0,0.0,6.18549346923828,-0.100856214761734,0.389593929052353,2.11710906028748,0.0,0.0,0.0,0.0,0.0,-0.0744848176836967,1.13216090202332,0.0,5.24792766571045,4.62356662750244,-0.00848493538796902,,1.0,0.109221681952477,0.0,0.0,0.0,5.86200761795044,0.0,3.36596059799194,-0.0190696455538273,0.198461979627609,7.35163402557373,0.0,0.0,306.0,0.0,0.0,,0.0,1.0,0.0,1.0,706.0,0.0,0.0,52.8199996948242,0.143943905830383,0.0,0.0,4.0,0.345369756221771,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.93297576904297,31.0,0.0,0.0,8.69058513641357,0.0,0.0,3.19939494132996,0.0,5.0,14.0436058044434,0.0 +InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.0,6.66390228271484,0.0,1.0,0.75,0.846813380718231,5.60498952865601,602.030029296875,22.8472099304199,0.0,0.0,0.0,4.26497745513916,0.0,16.7823848724365,0.0,64.0,850.168762207031,0.0,3.45724487304688,5.0,21.6682224273682,0.0,0.245234087109566,0.0,2.22925329208374,25.370813369751,1.0,0.0,0.0,0.0,938.564208984375,0.95085734128952,0.0,1.0,0.0,0.0,1197.02795410156,0.589024305343628,24.3980274200439,0.0,0.0,1200.06713867188,0.0,3.0,0.0,0.0,1026.28942871094,0.0,0.0,0.0,0.0,0.842932224273682,0.0,1.5,0.0,1.24959719181061,0.0,0.0,0.0,1.35759699344635,0.0,0.0,0.0,9.16056346893311,0.0,0.461833924055099,5.13025808334351,0.0,0.428571432828903,0.0,3.59393000602722,0.0,0.104700192809105,0.0,0.0,2.16240191459656,0.0,0.0,0.0,0.0,1.51186549663544,0.0,0.0,0.0,0.0,0.0,0.900659799575806,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.261202752590179,0.0,2.0,0.289362192153931,0.5,0.0,0.0,5.77777767181396,-0.124423056840897,0.150499880313873,2.60297131538391,0.0,0.0,0.0,0.0,0.0,-0.0610718168318272,2.88449907302856,0.0,4.80735492706299,1.88995587825775,0.0872803553938866,,0.0,0.0320750139653683,0.0,0.0,0.0,3.36791276931763,0.0,3.27272725105286,-0.0215531904250383,0.0143443830311298,3.96710610389709,0.0,0.0,149.0,0.0,0.0,,0.0,1.0,0.0,0.0,296.0,0.0,0.0,20.3099994659424,0.102062076330185,0.0,0.0,1.0,0.0589255653321743,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.40992593765259,19.0,0.0,0.0,6.68071794509888,0.0,1.0,0.0,0.0,1.0,10.5520420074463,0.0 +InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.0,12.0460453033447,0.0,1.0,1.0,1.7057853937149,10.8772125244141,1249.06994628906,36.9450874328613,3.0,0.0,0.0,8.72774028778076,0.0,32.2729339599609,0.0,128.0,1380.96459960938,0.0,6.977623462677,7.0,47.5447273254395,0.0,0.25,0.0,5.49824476242065,44.9360733032227,1.0,0.0,0.0,0.0,1579.04309082031,3.54464077949524,0.0,1.0,0.0,0.0,2129.37841796875,2.67821574211121,39.0352897644043,0.854574024677277,0.0,1959.07458496094,0.0,3.0,0.0,0.0,1648.33483886719,0.0,0.0,0.0,0.0,0.999328017234802,0.0,6.3105092048645,0.0,1.17059195041656,0.0,0.0,0.0,1.23752963542938,0.0,0.0,0.0,14.4482574462891,0.0,0.651771724224091,8.09994029998779,0.0,0.5,0.0,5.61385011672974,0.0,0.0348563715815544,0.0,0.0,3.52623510360718,2.0,0.0,0.0,0.0,2.28197979927063,0.0,0.0,0.0,0.0,0.0,1.45859563350677,0.0,0.0,0.0,1.18558597564697,0.0,19.7530860900879,0.873808979988098,0.0,2.0,0.694022119045258,0.200000002980232,0.0,0.0,9.27392292022705,-0.572407722473145,0.396189570426941,2.34933185577393,0.0,0.0,0.0,0.0,0.0,0.153780445456505,2.53746485710144,0.0228217728435993,5.64385604858398,3.52281475067139,0.0434483699500561,,0.0,0.0875032991170883,0.0,0.0,0.0,4.9271297454834,0.0,5.48960304260254,-0.11062616109848,0.107756264507771,6.51821565628052,0.0,0.0,649.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,1795.0,0.0,0.0,70.7900009155273,0.355498850345612,0.0,0.0,4.0,0.55313503742218,0.0,0.0,0.0,13.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.89623022079468,35.0,0.0,0.0,15.9666213989258,1.0,0.0,0.0,1.0,1.0,17.8111896514893,0.0 +InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.0,5.36370325088501,0.0,0.0,1.0,0.40824830532074,4.08367490768433,419.010009765625,11.7744693756104,1.0,2.0,0.0,3.24060010910034,0.0,11.6641836166382,0.0,48.0,557.022033691406,0.0,2.33665585517883,4.0,13.6641836166382,0.0,0.0,0.0,1.69104409217834,12.6641836166382,0.0,0.0,0.0,0.0,593.067016601562,0.971404492855072,0.0,0.0,0.0,0.0,706.748291015625,0.554737865924835,8.33209228515625,0.0,0.0,609.726684570312,0.0,1.0,0.0,0.0,369.006317138672,0.0,0.0,0.0,0.0,0.313275456428528,0.0,0.333333343267441,0.0,0.347867757081985,0.0,0.0,0.0,0.290380626916885,0.0,0.0,0.0,6.87234973907471,0.0,0.164266422390938,3.63309836387634,0.0,0.5,0.0,2.27315974235535,0.0,0.0,0.0,0.0,1.47491872310638,0.0,0.0,0.0,0.0,0.907471597194672,0.0,0.0,0.0,0.0,0.0,0.535497665405273,0.0,0.0,0.0,0.0,0.0,9.09090900421143,0.173758447170258,0.0,2.0,0.243633925914764,0.125,0.0,0.0,4.79289960861206,-0.0953628346323967,0.118634916841984,3.32753610610962,0.0,0.0,0.0,0.0,0.0,0.000728900078684092,1.09204828739166,0.0,4.45943164825439,0.925812005996704,0.00689922086894512,,0.0,0.0277777779847383,0.0,0.0,0.0,1.17459428310394,0.0,2.84444451332092,-0.0103332456201315,0.027377737686038,1.19574868679047,0.0,0.0,125.0,0.0,0.0,,0.0,0.0,0.0,0.0,170.0,0.0,0.0,9.22999954223633,0.0833333358168602,0.0,0.0,2.0,0.117851130664349,2.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.67872285842896,12.0,0.0,0.0,7.00378656387329,0.0,0.0,0.0,0.0,0.0,8.10444831848145,0.0 +InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,0.0,13.564811706543,0.0,0.0,1.0,2.01131105422974,12.0255289077759,2608.03002929688,30.3234062194824,3.0,0.0,0.20412415266037,9.36515808105469,0.0,31.9925518035889,0.0,140.0,1737.19714355469,0.0,7.46414279937744,13.0,42.988826751709,0.0,0.348461717367172,0.0,5.6310772895813,42.6530113220215,0.0,0.0,0.102062076330185,0.0,1961.212890625,3.70964646339417,0.0,0.0,0.0,0.0,2588.88305664062,2.59251117706299,36.6567344665527,0.0,0.0,2489.35864257812,0.0,6.0,0.0,0.0,2123.67895507812,0.0,0.0,0.0,0.0,1.82908844947815,0.0,1.9222846031189,0.0,2.1013240814209,0.0,0.0,1.32402980327606,1.89715969562531,0.0,0.0,0.0,16.8516178131104,0.0,1.36241543292999,9.69602966308594,0.176776692271233,0.5,0.0,7.39659214019775,0.0,0.201184466481209,0.0,0.0,4.55578422546387,0.0,0.0,0.0,0.0,2.99976396560669,0.0,0.0,0.0,0.0,0.0589255653321743,1.84432637691498,1.0,0.0,0.0,0.400594353675842,0.0,22.6800003051758,0.490220546722412,0.0,3.0,1.02273321151733,0.595275402069092,0.0,0.0,11.4075002670288,-0.238449290394783,0.603829324245453,7.11540079116821,0.0,0.0,0.0,0.0,0.0,-0.0344650335609913,2.53436899185181,0.0,5.80735492706299,3.74524021148682,0.024492584168911,,1.56827390193939,0.087630569934845,0.0,0.0,0.0,5.30019283294678,0.0,7.33506965637207,-0.0621902793645859,0.0693057775497437,5.92872953414917,0.0,0.0,814.0,0.0,0.0,,0.0,0.0,0.0,1.0,2492.0,0.0,0.0,27.6900005340576,0.268728733062744,0.0,0.0,5.0,0.290612131357193,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,21.7277736663818,39.0,0.0,0.0,18.0246696472168,0.0,0.0,3.39004015922546,0.0,3.0,19.8217792510986,0.0 +InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,3.30806040763855,0.0,0.0,0.666666686534882,0.288675129413605,2.30209517478943,154.020004272461,8.54893779754639,1.0,1.0,0.0,1.47839784622192,0.0,6.99627590179443,0.0,24.0,200.170608520508,0.0,0.696923434734344,0.0,7.77074480056763,0.0,0.0,0.0,0.20412415266037,5.99627590179443,1.0,0.0,0.0,0.0,184.141876220703,0.0,0.0,2.0,0.0,0.0,172.791488647461,0.0,3.33209204673767,0.5,0.0,132.582962036133,0.0,2.0,0.0,0.0,74.7263870239258,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.0,0.0580769516527653,0.0,0.0,0.0,0.0240562614053488,0.0,0.0,0.0,4.30806064605713,1.0,0.0481125228106976,2.10095357894897,0.0,0.400000005960464,0.0,0.956172466278076,0.0,0.0,0.0,0.0,0.453263133764267,0.0,0.0,0.0,0.0,0.201184466481209,0.0,0.0,0.0,0.0,0.0,0.0589255653321743,0.0,0.0,0.0,0.0,0.0,7.0,0.272876739501953,0.0,1.0,0.0,0.200000002980232,0.0,0.0,4.16666650772095,-0.183973640203476,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0750105679035187,0.816496610641479,0.0,3.80735492706299,0.492799282073975,-0.0217447988688946,,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,3.83999991416931,-0.00594064220786095,0.0,0.20412415266037,0.0,0.0,45.0,0.0,0.0,,0.0,1.0,0.0,0.0,50.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,5.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,5.69867038726807,0.0 +InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,0.0,12.5399312973022,0.0,0.0,1.0,3.15124535560608,12.3443546295166,2434.05004882812,30.0433826446533,1.0,0.0,0.288675129413605,9.11788082122803,0.0,30.1869125366211,0.0,138.0,1854.10339355469,0.0,7.56900882720947,6.0,44.7647819519043,0.0,0.788837313652039,0.0,5.33018016815186,49.259334564209,1.0,0.0,0.117851130664349,0.0,2143.13427734375,3.12817430496216,0.200000002980232,2.0,0.0,0.0,3001.64086914062,2.18633794784546,49.8128623962402,0.31622776389122,0.0,3127.96044921875,0.0,6.0,0.0,0.0,2953.65161132812,0.0,1.0,0.0,0.0,2.16961765289307,0.0,7.90559387207031,0.0,2.81161236763,0.0,0.0,2.04899430274963,2.9533519744873,0.0,0.0,0.0,17.1222381591797,0.0,1.98922491073608,8.88699150085449,0.223606795072556,0.5,0.0,7.72060489654541,0.0,0.255401641130447,0.0,0.0,4.23605346679688,0.0,0.0,0.0,0.0,2.94691467285156,0.0,0.0,0.0,0.0,0.0500000007450581,1.63872146606445,1.0,0.0,0.0,0.0,0.0,23.2806129455566,0.433264553546906,0.0,7.0,0.856932818889618,3.35238170623779,0.0,0.0,9.66686534881592,-0.204556211829185,0.502073585987091,7.29578018188477,0.0,0.0,0.0,0.0,0.0,-0.0346942320466042,11.8224210739136,0.0,5.75488758087158,5.39512586593628,0.0868738144636154,,2.41319155693054,0.0481125228106976,0.0,0.0,0.0,8.64449882507324,0.0,5.9903998374939,-0.175953552126884,0.106045968830585,11.7879323959351,0.0,0.0,520.0,0.0,0.0,,0.0,2.0,0.0,0.0,1818.0,0.0,0.0,62.1300010681152,0.136082768440247,0.0,0.0,6.0,0.330804079771042,0.0,0.0,0.0,7.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,3.43386721611023,44.0,0.0,0.0,12.9147500991821,0.0,1.0,1.15010142326355,0.0,0.0,20.353006362915,0.0 +InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0,5.23638200759888,0.0,0.0,0.75,0.6910440325737,4.40548419952393,374.029998779297,12.9089260101318,0.0,0.0,0.0,3.509202003479,0.0,11.8303689956665,0.0,50.0,525.560852050781,0.0,2.18823194503784,4.0,15.494553565979,0.0,0.117851130664349,0.0,1.62847018241882,15.0480194091797,0.0,0.0,0.0,0.0,572.273376464844,0.959815144538879,0.16666667163372,0.0,0.0,0.0,705.799255371094,0.396574229001999,9.32864665985107,0.0,0.0,605.302551269531,0.0,1.0,0.0,0.0,343.897613525391,0.0,2.0,0.0,0.0,0.466365814208984,0.0,1.31037068367004,0.0,0.444766581058502,0.0,0.0,0.0,0.391290724277496,0.0,0.0,0.0,6.06563568115234,0.0,0.262047737836838,3.40834450721741,0.0,0.428571432828903,0.0,2.3430323600769,0.0,0.0304290316998959,0.0,0.0,1.50112199783325,0.0,0.0,0.0,0.0,0.832553684711456,0.0,1.0,0.0,0.0,0.0,0.497930467128754,0.0,0.0,0.0,0.0,0.0,9.09090900421143,0.192109271883965,0.0,0.0,0.210006877779961,0.0,0.0,0.0,4.13265323638916,-0.0496459119021893,0.0772735103964806,0.0,0.0,0.0,0.0,0.0,0.0,-0.0644511729478836,0.0,0.0,4.45943164825439,1.49750399589539,0.0378891564905643,,0.0,0.0277777779847383,0.0,0.0,0.0,1.6887115240097,0.0,2.5,0.0119838081300259,0.0284601077437401,1.85322630405426,0.0,0.0,113.0,0.0,0.0,,0.0,0.0,0.0,0.0,160.0,0.0,0.0,66.4800033569336,0.0833333358168602,0.0,0.0,2.0,0.131445854902267,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.25141477584839,13.0,0.0,0.0,8.42163562774658,0.0,0.0,0.0,0.0,1.0,8.26758480072021,0.0 +InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,6.9135913848877,0.0,0.0,0.5,1.5,6.71939659118652,114.089996337891,20.7267780303955,0.0,0.0,0.0,4.6449236869812,0.0,18.8193511962891,0.0,72.0,534.051452636719,0.0,3.08827424049377,3.0,26.3130702972412,0.0,0.5,0.0,2.83909130096436,25.9822158813477,6.0,0.0,0.0,0.0,616.97412109375,1.94140303134918,3.1143274307251,0.0,0.0,0.0,825.737976074219,0.856304705142975,23.5636234283447,0.0,0.0,776.669311523438,0.0,0.0,0.75,0.0,573.351501464844,0.0,0.0,0.0,0.0,0.535280406475067,0.0,1.5,0.0,0.532125055789948,0.0,0.0,0.0,0.580078661441803,0.0,0.0,0.0,7.02318143844604,0.0,0.335410207509995,3.49831628799438,0.0,0.333333343267441,0.0,2.47893881797791,0.0,0.0372678004205227,0.0,0.0,1.51975381374359,0.0,0.0,0.0,0.0,0.895774662494659,0.0,0.0,0.0,0.0,0.0,0.58013653755188,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.205692902207375,0.0,0.0,0.238571837544441,0.0,0.0,0.0,5.36507940292358,0.0526900663971901,0.0935294553637505,0.0,0.0,0.0,0.0,0.0,0.0,0.0271005295217037,0.0,0.0,4.90689039230347,2.99156379699707,-0.0309894159436226,,0.0,0.0240562614053488,0.0,0.0,0.0,2.87944531440735,0.0,3.5,-0.261232942342758,0.0322748608887196,4.55764055252075,0.0,0.0,147.0,0.0,0.0,,0.0,0.0,0.0,0.0,354.0,0.0,0.0,137.460006713867,0.0680413842201233,0.0,0.0,3.0,0.117851130664349,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.5,21.0,0.0,0.0,6.2402515411377,0.0,0.0,0.0,0.0,0.0,11.5854215621948,0.0 +InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.0,11.2469244003296,0.0,0.0,1.0,2.5618588924408,11.1320810317993,2049.05004882812,27.4578647613525,1.0,1.0,0.16666667163372,8.84245777130127,0.0,28.1590156555176,0.0,132.0,1557.65991210938,0.0,7.35265398025513,0.0,41.0956039428711,0.0,0.651942789554596,0.0,5.57721090316772,42.4799346923828,3.0,0.0,0.136082768440247,0.0,1870.37451171875,3.40310382843018,0.57235711812973,3.0,0.0,0.0,2529.75952148438,2.07975745201111,41.3605308532715,0.944940805435181,0.0,2348.41088867188,0.0,4.0,0.0,0.0,1987.71032714844,0.0,0.0,0.0,0.0,2.71335363388062,0.0,8.0873851776123,0.0,3.20906567573547,0.0,0.0,2.51193714141846,3.76379776000977,0.0,0.0,0.0,14.8477916717529,0.0,1.77415037155151,8.64708709716797,0.16666667163372,0.5,0.0,7.86386108398438,0.0,0.28924697637558,0.0,0.0,5.32120132446289,0.0,0.0,0.0,0.0,3.65830731391907,0.0,0.0,0.0,0.0,0.0962250456213951,2.60080742835999,1.0,0.0,0.0,0.0,0.0,18.7810649871826,0.584840416908264,0.0,4.0,1.26147377490997,1.62865054607391,0.0,0.16666667163372,6.95749998092651,-0.402944058179855,0.640010058879852,3.21778392791748,0.0,0.0,0.512891709804535,0.0,0.0,0.391086637973785,6.70091533660889,0.435180127620697,5.58496236801147,5.07075834274292,-0.524561107158661,,2.0,0.656768620014191,0.0,0.0,0.0,8.04023265838623,0.0,3.48559665679932,0.385595083236694,0.746890723705292,10.8286571502686,0.0,0.16666667163372,489.0,0.0,0.0,,0.547409534454346,6.0,0.560343742370605,1.0,1415.0,0.0,0.0,,1.28804743289948,0.0,0.0,0.0,1.81203305721283,1.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.20253658294678,37.0,0.0,0.0,12.2891416549683,0.0,1.0,1.01982450485229,0.0,5.0,17.6459007263184,0.0 +InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,0.0,7.7708568572998,0.0,0.0,0.800000011920929,0.811611413955688,6.64261770248413,660.039978027344,24.036678314209,1.0,0.0,0.0,5.33859014511108,0.0,21.6682167053223,0.0,78.0,1093.02758789062,0.0,4.31372308731079,5.0,29.3897457122803,0.0,0.19245009124279,0.0,3.08332085609436,31.3908805847168,0.0,0.0,0.0,0.0,1227.20629882812,1.59447717666626,0.0,1.0,1.0,0.0,1574.22058105469,0.992761492729187,21.8246440887451,0.25,0.0,1459.92895507812,0.0,3.0,0.0,0.0,1111.70959472656,0.0,1.0,0.0,0.0,0.943548083305359,0.0,3.14734530448914,0.0,1.20997631549835,0.0,0.0,0.0,1.28226053714752,0.0,0.0,0.0,9.82838535308838,0.0,0.379690766334534,6.05270099639893,0.0,0.444444447755814,0.0,4.45836496353149,0.0,0.0931186228990555,0.0,0.0,3.29184412956238,0.0,0.0,0.0,0.0,2.21097350120544,0.0,0.0,0.0,0.0,0.0,1.46519470214844,0.0,0.0,0.0,0.0,0.0,12.4567470550537,0.322891980409622,0.0,1.0,0.568450570106506,0.0,0.0,0.0,6.07438039779663,-0.164527058601379,0.28918269276619,1.25351905822754,0.0,0.0,0.0,0.0,0.0,-0.0672471523284912,1.70914804935455,0.0,5.0,1.87561523914337,0.0325915552675724,,0.0,0.0945750176906586,0.0,0.0,0.0,2.97497844696045,0.0,3.49519896507263,0.109154462814331,0.10809437930584,3.57279539108276,0.0,0.0,238.0,0.0,0.0,,0.0,3.0,0.0,0.0,459.0,0.0,0.0,,0.185395404696465,0.0,0.0,1.0,0.203614637255669,2.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.45515155792236,21.0,0.0,0.0,8.00344467163086,0.0,0.0,0.0,0.0,2.0,11.3804693222046,0.0 +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,1.73205077648163,0.0,3.0,1.0,0.577350258827209,1.73205077648163,4.03000020980835,27.1382598876953,0.0,0.0,0.0,0.0,0.0,8.85521221160889,0.0,12.0,177.885971069336,0.0,0.0,0.0,26.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,151.20263671875,0.0,0.0,0.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.841697573661804,1.96396100521088,0.0,0.5,0.0,2.22692251205444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.146240457892418,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,-0.109680347144604,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0365601144731045,0.0,0.0,3.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0 +InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.0,6.4696741104126,0.0,0.0,1.0,1.50412690639496,5.57618522644043,547.070007324219,23.8827476501465,3.0,1.0,0.176776692271233,4.05002927780151,0.0,24.4017448425293,0.0,60.0,435.819030761719,0.0,2.31682276725769,0.0,28.0992603302002,0.0,0.0,0.0,1.12076044082642,24.308967590332,1.0,0.0,0.0,0.0,450.104888916016,0.520220041275024,0.16666667163372,1.0,0.0,1.0,538.532897949219,0.343443363904953,20.3976039886475,1.85314404964447,0.0,507.818145751953,0.0,1.0,0.0,0.0,447.389221191406,0.0,1.0,0.0,0.0,0.567122519016266,0.0,0.5,0.0,0.595967471599579,0.0,0.0,0.0,0.453180849552155,0.0,0.0,0.0,8.77592658996582,0.0,0.358251690864563,4.08839130401611,0.0186432246118784,0.5,0.0,2.69294548034668,0.0,0.0,0.0,0.0,1.61650276184082,0.0,0.0,0.0,0.0,0.77428275346756,0.0,0.0,0.0,0.0,0.0,0.351152956485748,0.0,0.0,0.0,1.5,0.0,14.0,0.707244455814362,0.0,4.0,0.093300461769104,1.06486093997955,0.0,0.0,6.47750854492188,-0.682332277297974,0.0505434274673462,1.14297616481781,0.0,0.0,0.0,0.0,0.0,0.625794887542725,2.42946577072144,0.0,4.80735492706299,2.51063656806946,-0.375981628894806,,0.0,0.0,0.0,0.0,0.0,3.20971894264221,0.0,5.48096895217896,0.160854041576385,0.0,2.57801580429077,0.0,0.0,159.0,0.0,0.0,,0.0,2.0,0.0,0.0,332.0,0.0,0.0,87.1600036621094,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,17.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,11.1902341842651,0.0 +InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,8.20324802398682,0.0,7.0,0.5,2.81774926185608,9.24182987213135,370.079986572266,72.7637405395508,1.0,0.0,0.291666656732559,9.46549034118652,0.0,35.3263473510742,0.0,122.0,2325.69873046875,0.0,7.89039039611816,0.0,76.604736328125,0.0,2.49078512191772,0.0,6.4073224067688,151.378875732422,0.0,0.0,0.857122421264648,0.0,3141.54858398438,4.55419635772705,0.0,0.0,0.0,0.0,5466.4765625,2.80892705917358,126.906349182129,0.0,0.0,5422.49462890625,0.0,0.0,0.0,0.0,3179.0166015625,0.0,0.0,0.0,0.0,9.64912986755371,0.0,10.3828754425049,0.0,17.0198230743408,0.0,0.0,10.324803352356,28.459321975708,0.0,0.0,0.0,13.7322540283203,0.0,2.86007118225098,8.02175521850586,0.324377715587616,0.333333343267441,0.0,8.96680164337158,0.0,2.7668342590332,0.0,0.0,9.29954814910889,0.0,0.0,0.0,0.0,7.39456701278687,0.0,0.0,0.0,0.0,1.02878987789154,5.76122808456421,3.0,0.0,0.0,0.0,0.0,11.7959184646606,0.476218432188034,0.0,0.0,3.93559432029724,0.0,0.0,0.136082768440247,2.72000002861023,-0.0604964196681976,2.25379371643066,0.0,0.0,0.0,0.157134845852852,0.0,0.0,-0.0944367721676826,0.0,0.182427614927292,5.16992521286011,9.21731758117676,-0.0868241041898727,,0.0,1.07180058956146,0.0,0.0,0.0,16.6110553741455,0.0,0.830449819564819,-0.169190511107445,2.98768639564514,28.1779117584229,2.38110160827637,0.235702261328697,197.0,0.0,0.0,,0.272165536880493,2.0,0.226050779223442,0.0,450.0,0.0,0.0,,1.37237286567688,0.0,0.0,0.0,3.53014969825745,2.0,0.0,0.0,4.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.2485589981079,0.0 +InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,0.0,7.80354881286621,0.0,0.0,1.0,2.45199537277222,8.26281833648682,884.070007324219,26.1166439056396,0.0,0.0,0.288675129413605,6.1475887298584,0.0,23.6932239532471,0.0,92.0,1264.86157226562,0.0,4.90226936340332,0.0,39.5535697937012,0.0,0.767368495464325,1.0,3.14830327033997,37.7505989074707,1.0,0.0,0.144337564706802,0.0,1500.99938964844,2.09258341789246,0.25,0.0,0.0,0.0,2182.4951171875,1.39471399784088,34.6328277587891,0.0,0.0,1793.2412109375,0.0,6.0,0.5,0.0,1524.88513183594,0.0,1.0,0.0,0.0,2.73846316337585,0.0,2.38110160827637,0.0,2.89687371253967,0.0,0.0,1.35923540592194,2.95561647415161,0.0,0.0,0.0,11.1535177230835,0.0,1.85454320907593,6.18499040603638,0.25,0.5,0.0,6.10947704315186,0.0,0.507212281227112,0.0,0.0,3.87813925743103,0.0,0.0,0.0,0.0,2.48185706138611,0.0,0.0,0.0,0.0,0.136930644512177,1.46216881275177,1.0,0.0,0.0,0.0,0.0,13.4320983886719,0.437213122844696,0.0,4.0,0.949123322963715,1.5,0.0,0.0,4.59183692932129,-0.36409005522728,0.514373302459717,0.781589925289154,0.0,0.0,0.0,0.0,0.0,0.352739900350571,4.05589056015015,0.102062076330185,5.08746290206909,4.23862504959106,-0.344389885663986,,2.45915269851685,0.15416607260704,0.0,0.0,0.0,6.03250598907471,0.0,2.55999994277954,0.163589239120483,0.249434188008308,7.43967914581299,0.0,0.0,222.0,0.0,0.0,,0.0,1.0,0.196418553590775,1.0,499.0,0.0,0.0,,0.408030122518539,0.0,0.0,2.0,0.725299835205078,0.0,0.0,1.0,0.0,0.0,1.0,0.0,1.20855021476746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,1.70914804935455,2.0,2.0,0.16666667163372,0.0,1.0,12.7925291061401,0.0 +InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,0.0,5.94726467132568,0.0,3.0,0.5,1.28246867656708,5.69820785522461,100.069999694824,38.4071731567383,0.0,0.0,0.0,4.73185920715332,0.0,20.017951965332,0.0,64.0,850.839172363281,0.0,3.12483382225037,0.0,33.4705390930176,0.0,0.572955191135406,0.0,2.13841938972473,50.5102043151855,1.0,0.0,0.0,0.0,978.325256347656,1.10502922534943,0.5,1.0,0.0,0.0,1349.69641113281,0.431824386119843,40.6804885864258,0.0,0.0,1310.39318847656,0.0,1.0,0.0,0.0,769.060791015625,0.0,1.0,0.0,0.0,1.38045263290405,0.0,8.09800910949707,0.0,1.5317987203598,0.0,0.0,0.0,1.82233166694641,0.0,0.0,0.0,8.28170585632324,0.0,0.58396053314209,4.11445999145508,0.0,0.333333343267441,0.0,3.21195435523987,0.0,0.19560481607914,0.0,0.25,2.40994381904602,0.0,0.0,0.0,0.0,1.26207494735718,0.0,1.0,0.0,0.0,0.0,0.694724321365356,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.462700515985489,0.0,0.0,0.287960469722748,0.0,0.0,0.0,4.02216053009033,-0.132354915142059,0.0782040655612946,0.0,0.0,0.0,0.0,0.0,0.0,-0.132765337824821,0.0,0.0,4.70043992996216,3.29137468338013,0.0828823819756508,,0.0,0.0139754246920347,0.0,0.0,0.0,4.43351984024048,0.0,2.08333325386047,-0.126698091626167,0.0625963509082794,6.28542757034302,0.0,0.0,119.0,0.0,0.0,,0.0,1.0,0.0,0.0,226.0,0.0,0.0,,0.0453609228134155,0.0,0.0,5.0,0.207632824778557,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,10.1712083816528,0.0 +InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,0.0,15.9770956039429,0.0,0.0,0.857142865657806,2.02921557426453,14.0339326858521,3568.05004882812,36.043384552002,2.0,0.0,0.0,12.0767431259155,0.0,38.3251991271973,0.0,174.0,2615.98291015625,0.0,10.6349401473999,8.0,55.0962257385254,0.0,0.659648358821869,0.0,9.35653400421143,64.3180313110352,1.0,0.0,0.0,0.0,3158.73413085938,6.97695541381836,0.0,1.0,0.0,0.0,4672.23779296875,5.64126348495483,67.7602233886719,0.534522473812103,0.0,5420.6611328125,0.0,8.0,0.0,0.0,5398.64599609375,0.0,0.0,0.0,0.0,2.23819994926453,0.0,21.5527992248535,0.0,3.29401206970215,0.0,0.0,0.0,4.55084323883057,0.0,0.0,0.0,20.0422172546387,0.0,0.98686808347702,11.686375617981,0.0,0.461538463830948,0.0,8.31336688995361,0.0,0.221201434731483,0.0,0.0,6.05711126327515,0.0,0.0,0.0,0.0,4.57508230209351,0.0,0.0,0.0,0.0,0.0,3.44843506813049,0.0,0.0,0.0,0.142857149243355,0.0,26.0740737915039,0.553478896617889,0.0,5.0,2.15418767929077,1.07377099990845,0.0,0.0,11.8231449127197,-0.292473971843719,1.47931492328644,8.65117359161377,0.0,0.0,0.0,0.0,0.0,0.0298613179475069,10.6930046081543,0.0,6.04439401626587,5.43442344665527,-0.0905657336115837,,0.0,0.0841758325695992,0.0,0.0,0.0,9.21645927429199,0.0,5.55555534362793,0.210649445652962,0.174879387021065,15.0096607208252,0.0,0.0,698.0,0.0,0.0,,0.0,1.0,0.0,0.0,2882.0,0.0,0.0,,0.239805370569229,0.0,0.0,10.0,0.583110213279724,0.0,0.0,0.125,12.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,10.734148979187,60.0,0.0,0.0,33.7646026611328,0.0,0.0,0.0,0.0,3.0,23.5348052978516,0.0 +InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.0,10.8136987686157,0.0,1.0,1.0,2.38962864875793,10.3543910980225,1094.10998535156,41.7383232116699,1.0,0.0,0.20412415266037,7.44093608856201,0.0,37.339729309082,1.0,116.0,1637.87683105469,0.0,6.60300874710083,4.0,50.3307647705078,0.0,0.367851138114929,0.0,4.18325662612915,57.7764625549316,2.0,0.0,0.0833333358168602,0.0,1873.62878417969,2.72118449211121,0.944940805435181,0.0,0.0,0.0,2577.07470703125,1.4756852388382,56.3707275390625,0.412740916013718,0.0,2492.36206054688,0.0,2.0,0.0,0.0,2231.55932617188,0.0,1.0,0.0,0.0,1.56691825389862,0.0,4.09288930892944,0.0,2.12365484237671,0.0,0.0,0.0,2.04141855239868,0.0,0.0,0.0,13.5314903259277,0.0,0.887907803058624,7.69405603408813,0.0323152802884579,0.5,0.0,5.84090280532837,0.0,0.148494318127632,0.0,0.0,3.91054916381836,0.0,0.0,0.0,0.0,2.6632125377655,0.0,0.0,0.0,0.0,0.00932861771434546,1.45293772220612,0.0,0.0,0.0,0.0,0.0,19.3263893127441,0.723702609539032,0.0,2.0,0.72405070066452,0.200000002980232,0.0,0.0,8.39273357391357,-0.585367858409882,0.344167679548264,0.764521598815918,0.0,0.0,0.0,0.0,0.0,0.599701106548309,2.71335864067078,0.0,5.52356195449829,3.82744979858398,-0.73029100894928,,0.0,0.0486111119389534,0.0,0.0,0.0,7.00676155090332,0.0,5.5,0.62940901517868,0.0942388847470284,8.21118927001953,0.0,0.0,446.0,0.0,0.0,,0.0,2.0,0.0,0.0,1268.0,0.0,0.0,,0.151374712586403,0.0,0.0,2.0,0.289266437292099,0.0,0.0,3.63872194290161,6.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.96540641784668,34.0,0.0,0.0,5.2049355506897,0.0,0.0,0.0,0.0,0.0,17.0351696014404,0.0 +InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,5.96632671356201,0.0,0.0,0.75,0.333333343267441,4.7961802482605,397.0,12.0,0.0,0.0,0.0,3.96632647514343,0.0,13.0,0.0,58.0,707.348266601562,0.0,3.21114253997803,10.0,16.0,0.0,0.0833333358168602,0.0,2.55807828903198,14.0,0.0,0.0,0.0,0.0,789.162780761719,1.17851126194,0.0,0.0,0.0,0.0,987.413391113281,0.833333313465118,10.0,0.0,0.0,853.910400390625,0.0,0.0,0.0,0.0,564.817626953125,0.0,0.0,0.0,0.0,0.38490018248558,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.513200223445892,0.0,0.0,0.0,6.77350282669067,0.0,0.16666667163372,4.07136726379395,0.0,0.428571432828903,0.0,2.73205089569092,0.0,0.0277777779847383,0.0,0.0,1.88091146945953,0.0,0.0,0.0,0.0,1.26120591163635,0.0,0.0,0.0,0.0,0.0,0.829344630241394,0.0,0.0,0.0,0.0,0.0,8.59171581268311,0.0,0.0,0.0,0.320750147104263,0.0,0.0,0.0,4.296875,0.0,0.185185179114342,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,0.942809045314789,0.0,,0.0,0.0641500279307365,0.0,0.0,0.0,1.5,0.0,2.25,0.0,0.0320750139653683,1.88561809062958,0.0,0.0,140.0,0.0,0.0,,0.0,0.0,0.0,0.0,198.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,2.0,0.117851130664349,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,15.6903028488159,14.0,0.0,0.0,9.49020576477051,0.0,0.0,0.0,0.0,0.0,8.22576808929443,0.0 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.0,11.163722038269,0.0,1.0,1.0,2.8900158405304,11.1928215026855,744.090026855469,39.6767501831055,2.0,0.0,0.288675129413605,8.01730346679688,0.0,31.0220146179199,0.0,122.0,1198.35754394531,0.0,5.52457904815674,6.0,50.8040962219238,0.0,0.786566078662872,0.0,4.73503637313843,50.5209350585938,1.0,0.0,0.144337564706802,3.0,1370.56530761719,2.91460776329041,0.5,1.0,0.0,0.0,1847.66040039062,2.07380795478821,41.1273612976074,0.816496610641479,0.0,1801.35620117188,0.0,4.0,0.0,0.0,1485.61352539062,0.0,1.0,0.0,0.0,1.11066746711731,0.0,5.04042720794678,0.0,1.081822514534,0.0,0.0,1.38199138641357,1.20987808704376,0.0,0.0,0.0,12.9284105300903,0.0,0.733419120311737,6.94492292404175,0.0134987309575081,0.5,0.0,5.08771133422852,0.0,0.0871115773916245,0.0,0.0,3.10441184043884,0.0,0.0,0.0,0.0,1.81282818317413,0.0,0.0,0.0,0.0,0.00449957698583603,1.19936168193817,1.0,0.0,0.0,0.200000002980232,0.0,20.3136005401611,0.908812165260315,0.0,1.0,0.543087422847748,0.0,0.0,0.0,8.58950614929199,-0.449799120426178,0.304241746664047,1.02598559856415,0.0,0.0,0.0,0.0,0.0,-0.0846801474690437,1.61683428287506,0.0,5.58496236801147,4.80073833465576,0.127908900380135,,0.0833333358168602,0.0464116781949997,0.0,0.0,0.0,5.08550453186035,0.0,6.04640102386475,-0.0975609719753265,0.0607335232198238,7.05280017852783,0.0,0.0,535.0,0.0,0.0,,0.0,1.0,0.0,0.0,1565.0,0.0,0.0,,0.151374712586403,0.0,0.0,5.0,0.268025726079941,0.0,0.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.55375957489014,35.0,0.0,0.0,12.6744508743286,1.0,0.0,1.24473977088928,0.0,0.0,17.9054126739502,0.0 +InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,0.0,6.50290775299072,0.0,2.0,1.0,1.26007962226868,6.11259078979492,302.049987792969,31.7489147186279,1.0,0.0,0.0,4.42175436019897,0.0,19.2318420410156,0.0,66.0,776.630920410156,0.0,2.827956199646,3.0,29.5739707946777,0.0,0.353553384542465,0.0,2.205730676651,31.6162414550781,1.0,0.0,0.0,0.0,861.397155761719,1.2748931646347,0.5,1.0,0.0,0.0,1109.24572753906,0.5791956782341,27.5642414093018,0.666666686534882,0.0,1002.97418212891,0.0,1.0,0.0,0.0,695.629150390625,0.0,1.0,0.0,0.0,0.849579513072968,0.0,3.87917613983154,0.0,0.923094213008881,0.0,0.0,0.0,1.03878808021545,0.0,0.0,0.0,8.84089851379395,0.0,0.582126975059509,4.60551023483276,0.0,0.5,0.0,3.51669716835022,0.0,0.0600924119353294,0.0,0.0,2.07590556144714,0.0,0.0,0.0,0.0,1.26468169689178,0.0,0.0,0.0,0.0,0.0,0.750403881072998,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.467611819505692,0.0,1.0,0.359954923391342,0.0,0.0,0.0,5.18559551239014,-0.176379501819611,0.132234662771225,0.646330416202545,0.0,0.0,0.0,0.0,0.0,-0.197625368833542,1.85053586959839,0.0,4.80735492706299,2.51532387733459,0.207911029458046,,0.0,0.0240562614053488,0.0,0.0,0.0,2.44182443618774,0.0,3.59183669090271,-0.048010740429163,0.0643754005432129,3.46788930892944,0.0,0.0,168.0,0.0,0.0,,0.0,1.0,0.0,0.0,316.0,0.0,0.0,46.5299987792969,0.0680413842201233,0.0,0.0,3.0,0.184195280075073,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,18.0,0.0,0.0,6.58555555343628,0.0,0.0,0.0,0.0,0.0,10.7151784896851,0.0 +InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.0,8.723876953125,0.0,0.0,1.0,1.03025674819946,7.42801809310913,783.059997558594,26.7566547393799,1.0,0.0,0.0,5.9191722869873,0.0,24.3329582214355,0.0,88.0,1135.09240722656,0.0,4.6585807800293,3.0,33.6354637145996,0.0,0.0833333358168602,0.0,3.6934642791748,30.5012989044189,0.0,0.0,0.0,0.0,1282.41857910156,2.60328769683838,0.0,0.0,1.0,0.0,1688.60900878906,1.99047183990479,26.6618537902832,0.5,0.0,1527.87890625,0.0,2.0,0.0,0.0,1268.828125,0.0,1.0,0.0,0.0,0.758933067321777,0.0,3.74492192268372,0.0,0.987316846847534,0.0,0.0,0.0,1.12768065929413,0.0,0.0,0.0,11.0681123733521,0.0,0.418769776821136,6.601158618927,0.0,0.5,0.0,4.78941869735718,0.0,0.0166666675359011,0.0,0.0,3.43849205970764,2.0,0.0,0.0,0.0,2.21775245666504,0.0,0.0,0.0,0.0,0.0,1.56664395332336,0.0,0.0,0.0,0.0,0.0,14.4099721908569,0.451993227005005,0.0,2.0,0.92439740896225,0.0833333358168602,0.0,0.0,6.96320009231567,-0.425990223884583,0.581095576286316,1.94455397129059,0.0,0.0,0.0,0.0,0.0,0.377840638160706,1.78201687335968,0.025000000372529,5.16992521286011,2.09335231781006,-0.336973071098328,,0.0,0.0641041174530983,0.0,0.0,0.0,3.1781849861145,0.0,3.99583768844604,0.277598798274994,0.0933630168437958,4.05087852478027,0.0,0.0,326.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,676.0,0.0,0.0,,0.272165536880493,0.0,0.0,2.0,0.415355086326599,0.0,0.0,1.5,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.76916909217834,23.0,2.0,0.0,7.94180536270142,2.0,0.0,0.0,0.0,2.0,12.9578189849854,0.0 +InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.0,5.27602100372314,0.0,3.0,0.666666686534882,2.31294894218445,5.44885015487671,229.080001831055,43.8865509033203,2.0,0.0,0.433012694120407,3.95977830886841,0.0,26.7360820770264,0.0,56.0,528.940979003906,0.0,1.90775752067566,0.0,56.8170166015625,0.0,0.709305644035339,0.0,0.61237245798111,51.2801818847656,1.0,0.0,0.216506347060204,0.0,579.542602539062,0.0,0.333333343267441,0.0,0.0,1.0,764.9052734375,0.0,41.0520553588867,1.63299322128296,0.0,659.521057128906,0.0,2.0,0.0,0.0,464.619964599609,0.0,1.0,0.0,0.0,2.17930173873901,0.0,0.0,0.0,2.579829454422,0.0,0.0,1.0,2.66908669471741,0.0,0.0,0.0,8.82214546203613,0.0,2.16845107078552,4.27369785308838,0.447214275598526,0.400000005960464,0.0,4.76484298706055,0.0,0.377528458833694,0.0,0.0,2.31156826019287,0.0,0.0,0.0,0.0,1.21872746944427,0.0,0.0,0.0,0.0,0.132213309407234,0.538121998310089,1.0,0.0,0.0,0.5,0.0,12.0,0.704494714736938,0.0,2.0,0.0,0.25,0.0,0.0,3.80622839927673,-0.361801147460938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.00805314723402262,0.666666686534882,0.0,4.58496236801147,4.10631465911865,-0.225631818175316,,0.5,0.0,0.0,0.0,0.0,5.50168991088867,0.0,2.77777767181396,0.352173954248428,0.0,5.88670253753662,0.0,0.0,86.0,0.0,0.0,,0.0,0.0,0.0,0.0,185.0,0.0,0.0,65.5699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.99156379699707,0.0 +InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.0,12.7623872756958,0.0,1.0,1.0,2.52571153640747,11.806921005249,1147.11999511719,46.9272727966309,2.0,0.0,0.20412415266037,8.6237850189209,0.0,42.0036354064941,1.0,134.0,1819.01489257812,0.0,7.60611152648926,5.0,56.650691986084,0.0,0.428855359554291,0.0,5.2673864364624,60.8938331604004,3.0,0.0,0.0833333358168602,0.0,2090.83178710938,3.36389565467834,1.42381393909454,1.0,0.0,0.0,2892.99145507812,2.05769515037537,70.6746368408203,1.35477125644684,0.0,2955.3232421875,0.0,4.0,0.0,0.0,2851.91528320312,0.0,1.0,0.0,0.0,1.43145215511322,0.0,5.50270652770996,0.0,1.94524192810059,0.0,0.0,0.0,2.07078218460083,0.0,0.0,0.0,15.4249572753906,0.0,0.854319393634796,8.62839984893799,0.0361295826733112,0.5,0.0,6.10556173324585,0.0,0.120112083852291,0.0,0.0,3.94491815567017,0.0,0.0,0.0,0.0,2.69532346725464,0.0,0.0,0.0,0.0,0.0104297120124102,1.61581027507782,0.0,0.0,0.0,0.0909090936183929,0.0,23.2806129455566,0.944847941398621,0.0,2.0,0.833499372005463,0.0714285746216774,0.0,0.0,10.6837606430054,-0.649244427680969,0.437546759843826,1.77243030071259,0.0,0.0,0.0,0.0,0.0,0.571836233139038,2.2487781047821,0.0,5.75488758087158,4.28867101669312,-0.724467992782593,,0.0,0.0422115363180637,0.0,0.0,0.0,7.63889122009277,0.0,6.77953815460205,0.385619163513184,0.0666891485452652,10.0953178405762,0.0,0.0,594.0,0.0,0.0,,0.0,2.0,0.0,0.0,1958.0,0.0,0.0,,0.151374712586403,0.0,0.0,5.0,0.254045605659485,0.0,0.0,2.38110160827637,6.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.80727863311768,41.0,0.0,0.0,9.51453399658203,2.0,0.0,0.0,0.0,1.0,20.0267333984375,0.0 +InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,11.2195453643799,0.0,0.0,1.0,0.947694182395935,9.14390182495117,1430.0400390625,26.0978755950928,2.0,0.0,0.0,7.35468292236328,0.0,25.9925518035889,0.0,108.0,1245.00085449219,0.0,5.72011423110962,9.0,33.5414886474609,0.0,0.248005643486977,0.0,4.47736597061157,35.317195892334,2.0,0.0,0.0,0.0,1384.1923828125,2.55774283409119,0.200000002980232,2.0,0.0,0.0,1746.57409667969,1.6691118478775,34.645565032959,1.26491105556488,0.0,1744.67468261719,0.0,3.0,0.0,0.0,1535.60217285156,0.0,0.0,0.0,0.0,0.689586639404297,0.0,4.32963848114014,0.0,0.850783288478851,0.0,0.0,0.0,0.878518044948578,0.0,0.0,0.0,13.1575727462769,0.0,0.34552201628685,7.69254112243652,0.0,0.5,0.0,5.09678745269775,0.0,0.0448895953595638,0.0,0.0,3.31069374084473,0.0,0.0,0.0,0.0,2.02693772315979,0.0,0.0,0.0,0.0,0.0,1.26641654968262,0.0,0.0,0.0,0.200000002980232,0.0,19.3263893127441,0.536359548568726,0.0,1.0,0.595686554908752,0.0,0.0,0.0,10.7799997329712,-0.325208693742752,0.328884333372116,1.88038718700409,0.0,0.0,0.0,0.0,0.0,0.175141334533691,0.70085734128952,0.0,5.52356195449829,2.37849545478821,-0.0776350423693657,,0.0,0.0598527938127518,0.0,0.0,0.0,3.67015910148621,0.0,6.42804956436157,-0.296077460050583,0.050458237528801,5.07293701171875,0.0,0.0,492.0,0.0,0.0,,0.0,2.0,0.0,0.0,1340.0,0.0,0.0,52.5999984741211,0.185395404696465,0.0,0.0,3.0,0.168393835425377,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,16.0009994506836,31.0,0.0,0.0,16.7202339172363,0.0,0.0,0.0,0.0,4.0,16.4933528900146,0.0 +InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.0,10.6478672027588,0.0,0.0,1.0,1.44411730766296,9.62622547149658,1563.0400390625,24.268913269043,1.0,0.0,0.0,7.57332277297974,0.0,25.6610164642334,0.0,114.0,1412.19372558594,0.0,6.40833139419556,7.0,35.8237571716309,0.0,0.224513411521912,0.0,5.58174180984497,35.4872283935547,0.0,0.0,0.0,0.0,1650.27575683594,3.70253801345825,0.0,0.0,0.0,0.0,2297.6376953125,2.8053081035614,32.0997619628906,0.333333343267441,0.0,2196.08129882812,0.0,4.0,0.0,0.0,1889.8310546875,0.0,1.0,0.0,0.0,1.10991561412811,0.0,6.93978643417358,0.0,1.44795954227448,0.0,0.0,0.0,1.76727616786957,0.0,0.0,0.0,12.9130411148071,0.0,0.740468382835388,7.63300466537476,0.0,0.5,0.0,5.80700349807739,0.0,0.0675449147820473,0.0,0.0,3.61147141456604,4.0,0.0,0.0,0.0,2.53264951705933,0.0,0.0,0.0,0.0,0.0,1.82270169258118,0.0,0.0,0.0,0.0,0.0,16.84375,0.389921903610229,0.0,2.0,0.951323926448822,0.5,0.0,0.0,7.71349859237671,-0.142808616161346,0.594167828559875,2.21143198013306,0.0,0.0,0.0,0.0,0.0,-0.159188434481621,2.48244976997375,0.0279508493840694,5.45943164825439,2.86255145072937,0.0538622811436653,,0.0,0.114221759140491,0.0,0.0,0.0,4.70696258544922,0.0,4.11033010482788,0.146746397018433,0.152800843119621,7.01792287826538,0.0,0.0,445.0,0.0,0.0,,0.0,0.0,0.0785674229264259,0.0,1127.0,0.0,0.0,,0.363402307033539,0.0,0.0,1.0,0.63862419128418,0.0,0.0,0.125,12.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,9.50418376922607,32.0,1.0,0.0,18.2741298675537,1.0,0.0,0.0,0.0,2.0,15.5267333984375,0.0 +InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.0,7.18154048919678,0.0,0.0,1.0,0.901047587394714,6.1696605682373,690.049987792969,16.7999401092529,0.0,0.0,0.0,3.90781426429749,0.0,16.1632976531982,0.0,66.0,780.186218261719,0.0,3.15339183807373,5.0,20.3261127471924,0.0,0.0,0.0,1.91163158416748,16.1632976531982,0.0,0.0,0.0,0.0,824.640808105469,1.05016076564789,0.0,0.0,0.0,0.0,956.5380859375,0.652908384799957,15.1046934127808,0.0,0.0,815.356872558594,0.0,1.0,0.0,0.0,658.674743652344,0.0,0.0,0.0,0.0,0.330944657325745,0.0,0.825481832027435,0.0,0.378841519355774,0.0,0.0,0.0,0.292058408260345,0.0,0.0,0.0,8.37831497192383,0.0,0.252519905567169,4.65646553039551,0.0,0.5,0.944940805435181,3.07605028152466,0.0,0.0,0.0,2.38110160827637,1.8179452419281,0.0,0.0,0.0,0.0,1.15537774562836,0.0,1.0,0.0,0.0,0.0,0.664107263088226,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.180375337600708,0.0,0.0,0.312156647443771,0.0,0.0,0.0,7.30246925354004,-0.163920104503632,0.160451516509056,0.0,0.0,0.0,0.0,0.0,0.0,0.143495753407478,0.0,0.0,4.90689039230347,1.03950572013855,-0.122690118849277,,0.0,0.0320750139653683,0.0,0.0,0.0,1.61026334762573,0.0,6.22222232818604,0.0697840452194214,0.0226804614067078,1.32316255569458,0.0,0.0,235.0,0.0,0.0,,0.0,2.0,0.0,0.0,450.0,2.0,0.0,97.7799987792969,0.102062076330185,0.0,0.0,1.0,0.0721687823534012,0.0,0.0,0.5,6.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.56307411193848,15.0,0.0,0.0,5.81609010696411,0.0,0.0,0.0,0.0,2.0,11.0960121154785,0.0 +InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,3.8938467502594,0.0,0.0,0.333333343267441,0.288675129413605,3.09673547744751,305.019989013672,9.13445663452148,0.0,0.0,0.0,2.1438467502594,0.0,8.66446208953857,0.0,34.0,349.253570556641,0.0,1.48348951339722,0.0,10.2179288864136,0.0,0.0,0.0,1.02604758739471,9.99655437469482,0.0,0.0,0.0,0.0,359.273864746094,0.709305644035339,0.0,1.0,0.0,0.0,390.70556640625,0.144337564706802,2.66418385505676,0.0,0.0,391.257781982422,0.0,1.0,0.0,0.0,65.222282409668,0.0,1.0,0.0,0.0,0.100000001490116,0.0,0.0,0.0,0.106066018342972,0.0,0.0,0.0,0.100000001490116,0.0,0.0,0.0,4.92996120452881,0.0,0.0707106813788414,3.11699485778809,0.0,0.25,0.0,2.10860872268677,0.0,0.0,0.0,0.0,1.35281479358673,0.0,0.0,0.0,0.0,0.858864784240723,0.0,0.0,0.0,0.0,0.0,0.538210809230804,0.0,0.0,0.0,0.0,0.0,6.125,0.149716675281525,0.0,0.0,0.341227769851685,0.0,0.0,0.0,3.11111116409302,-0.0923533365130424,0.0353553406894207,0.0,0.0,0.0,0.0,0.0,0.0,0.0312913693487644,0.0,0.0,4.0,0.40824830532074,-0.00867316219955683,,0.0,0.0,0.0,0.0,0.0,0.433012694120407,0.0,2.22222232818604,-0.00512320687994361,0.0,0.40824830532074,0.0,0.0,53.0,0.0,0.0,,0.0,1.0,0.0,0.0,61.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.84190702438354,9.0,0.0,0.0,2.44179677963257,0.0,0.0,0.0,0.0,5.0,5.81999111175537,0.0 +InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,6.10906076431274,0.0,0.0,0.666666686534882,1.22222220897675,5.9759464263916,420.049987792969,16.8723449707031,1.0,0.0,0.0,4.58645439147949,0.0,15.9925518035889,0.0,70.0,627.574523925781,0.0,4.35798358917236,0.0,25.2056732177734,0.0,0.370370358228683,0.0,3.11465167999268,20.3209190368652,2.0,0.0,0.0,0.0,765.050476074219,1.64103031158447,1.62865054607391,2.0,0.0,0.0,1135.61486816406,0.913166761398315,25.0829792022705,1.0,0.0,792.574035644531,0.0,0.0,0.0,0.0,622.208129882812,0.0,2.0,0.0,0.0,1.16286623477936,0.0,8.71337413787842,0.0,1.84171080589294,0.0,0.0,0.0,1.98326551914215,0.0,0.0,0.0,6.84278678894043,0.0,0.490309447050095,4.22071313858032,0.0,0.400000005960464,0.0,3.51837849617004,0.0,0.118469752371311,0.0,0.0,2.84357500076294,0.0,0.0,0.0,0.0,2.30530047416687,0.0,0.0,0.0,0.0,0.0,1.4118937253952,0.0,0.0,0.0,0.0,0.0,9.55102062225342,0.562406480312347,0.0,0.0,0.658945024013519,0.0,0.0,0.0,3.2925169467926,-0.202841833233833,0.268353790044785,0.0,0.0,0.0,0.0,0.0,0.0,0.0747957304120064,0.0,0.113402299582958,4.70043992996216,2.59816718101501,-0.230471298098564,,0.0,0.243633925914764,0.0,0.0,0.0,4.75414896011353,0.0,1.42687273025513,-0.0651848763227463,0.390577763319016,6.67388343811035,0.0,0.0,114.0,0.0,0.0,,0.0,2.0,0.196418553590775,0.0,219.0,0.0,0.0,,0.393471270799637,0.0,0.0,0.0,0.792919993400574,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,17.0,0.0,0.0,5.24148273468018,0.0,0.0,0.0,0.0,2.0,9.58542156219482,0.0 +InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,7.07891750335693,0.0,0.0,0.800000011920929,1.10028660297394,6.1132230758667,690.039978027344,23.036678314209,1.0,0.0,0.0,4.7760705947876,0.0,19.6682167053223,0.0,70.0,985.820251464844,0.0,3.79110765457153,2.0,25.8851547241211,0.0,0.19245009124279,0.0,2.12644124031067,29.505786895752,0.0,0.0,0.0,0.0,1092.86328125,1.65587031841278,0.0,0.0,1.0,0.0,1440.13098144531,0.803497314453125,21.6626148223877,0.5,0.0,1408.74438476562,0.0,2.0,0.0,0.0,1048.8349609375,0.0,1.0,0.0,0.0,1.44158387184143,0.0,4.38093566894531,0.0,2.15218544006348,0.0,0.0,0.0,1.83192503452301,0.0,0.0,0.0,10.1821212768555,0.0,0.550634443759918,5.79449319839478,0.0,0.444444447755814,0.0,4.01505756378174,0.0,0.176776692271233,0.0,0.0,3.09059166908264,0.0,0.0,0.0,0.0,2.20429730415344,0.0,0.0,0.0,0.0,0.0,0.854770064353943,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.325101345777512,0.0,4.0,0.55296003818512,1.08738040924072,0.0,0.0,5.91499996185303,-0.285648286342621,0.246362522244453,2.24936532974243,0.0,0.0,0.0,0.0,0.0,0.216314017772675,6.31559371948242,0.0,4.90689039230347,2.28725790977478,-0.102162793278694,,0.0,0.020833333954215,0.0,0.0,0.0,3.68419766426086,0.0,3.5,-0.0231543816626072,0.0756873562932014,3.985595703125,0.0,0.0,197.0,0.0,0.0,,0.0,1.0,0.0,0.0,380.0,0.0,0.0,67.120002746582,0.0555555559694767,0.0,0.0,4.0,0.189678534865379,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.5,21.0,0.0,0.0,5.60977554321289,0.0,0.0,0.0,0.0,0.0,11.4222850799561,0.0 +InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.0,12.9981498718262,0.0,0.0,1.0,3.88125324249268,13.2365217208862,1645.13000488281,43.5317001342773,1.0,0.0,0.557677507400513,8.503662109375,0.0,42.1333465576172,1.0,142.0,1792.52465820312,0.0,7.32618808746338,4.0,60.6787757873535,0.0,0.343443363904953,0.0,5.22646951675415,56.4076271057129,2.0,0.0,0.0833333358168602,3.0,2064.19897460938,3.52724003791809,0.944940805435181,0.0,0.0,0.0,2864.96875,2.29579472541809,58.3582572937012,0.412740916013718,0.0,2855.40844726562,0.0,3.0,0.0,0.0,2720.92529296875,0.0,1.0,0.0,0.0,1.56826853752136,0.0,4.09288930892944,0.0,2.12781453132629,0.0,0.0,0.893854260444641,2.28614616394043,0.0,0.0,0.0,15.445704460144,0.0,1.00482678413391,8.90116310119629,0.0514053702354431,0.5,0.0,6.72618103027344,0.0,0.117655076086521,0.0,0.0,4.36311006546021,0.0,0.0,0.0,0.0,3.00996017456055,0.0,0.0,0.0,0.0,0.00932861771434546,1.8994026184082,1.0,0.0,0.0,0.0,0.0,24.2711067199707,0.929478108882904,0.0,2.0,1.02089488506317,0.200000002980232,0.0,0.0,10.3469390869141,-0.751040160655975,0.545308649539948,1.12862730026245,0.0,0.0,0.0,0.0,0.0,0.643270552158356,2.71335864067078,0.0,5.80735492706299,4.5286340713501,-0.619710266590118,,0.160128146409988,0.0486111119389534,0.0,0.0,0.0,7.57611083984375,0.0,7.98676729202271,0.596190690994263,0.0823836997151375,9.38411235809326,0.0,0.0,625.0,0.0,0.0,,0.0,2.0,0.0,0.0,2205.0,0.0,0.0,,0.151374712586403,0.0,0.0,2.0,0.264858663082123,0.0,0.0,3.63872194290161,7.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,6.63197565078735,40.0,0.0,0.0,7.6848201751709,0.0,0.0,1.84057867527008,0.0,2.0,20.9493827819824,0.0 +InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,0.0,8.43265342712402,0.0,0.0,0.800000011920929,0.673540234565735,7.12720727920532,817.02001953125,18.5489387512207,2.0,0.0,0.0,5.5771541595459,0.0,20.3283672332764,0.0,88.0,991.711364746094,0.0,4.51613330841064,9.0,23.3283672332764,0.0,0.136082768440247,0.0,3.6579647064209,24.1028366088867,0.0,0.0,0.0,0.0,1143.8251953125,2.20410180091858,0.0,0.0,0.0,0.0,1430.64184570312,1.59567737579346,21.3283672332764,0.0,0.0,1411.93298339844,0.0,2.0,0.0,0.0,1191.47009277344,0.0,0.0,0.0,0.0,0.569417059421539,0.0,2.70160007476807,0.0,0.771231472492218,0.0,0.0,0.0,0.882834792137146,0.0,0.0,0.0,9.50421237945557,0.0,0.332278817892075,5.82170724868774,0.0,0.444444447755814,0.0,4.12853097915649,0.0,0.0410666055977345,0.0,0.0,2.63228487968445,0.0,0.0,0.0,0.0,1.72765398025513,0.0,0.0,0.0,0.0,0.0,1.16826987266541,0.0,0.0,0.0,0.333333343267441,0.0,12.055401802063,0.352309942245483,0.0,0.0,0.582435548305511,0.0,0.0,0.16666667163372,5.76000022888184,-0.15626522898674,0.350567132234573,0.0,0.0,0.0,0.117851130664349,0.0,0.0,-0.0902649834752083,0.0,0.0,5.08746290206909,1.52501964569092,0.0892426297068596,,0.0,0.0839090570807457,0.0,0.0,0.0,2.49691033363342,0.0,3.26326751708984,-0.00903285481035709,0.067183643579483,3.47511506080627,0.0,0.288675129413605,264.0,0.0,0.0,,0.20412415266037,0.0,0.0,0.0,533.0,0.0,0.0,,0.268728733062744,0.0,0.0,3.0,0.273001730442047,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,15.2205934524536,22.0,0.0,0.0,15.0520544052124,0.0,0.0,0.0,0.0,2.0,11.5017890930176,0.0 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,,0.0,1.0,1.0,,,6.01999998092651,15.0727415084839,0.0,0.0,,,0.0,8.61647796630859,0.0,28.0,,0.0,,0.0,10.1179227828979,0.0,,0.0,,6.44227266311646,0.0,0.0,,0.0,,,0.0,0.0,0.0,0.0,,,8.85521221160889,0.0,0.0,,0.0,2.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,,0.5,0.0,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,7.0,0.164992839097977,0.0,0.0,,1.5,0.0,,2.34375,-0.106648869812489,,2.44948983192444,0.0,0.0,,0.0,0.0,-0.0220172274857759,0.0,,3.80735492706299,,0.0825010687112808,,0.0,,0.0,0.0,0.0,,0.0,6.0,-0.0363313965499401,,,0.0,,38.0,0.0,0.0,,,0.0,,0.0,46.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,,0.0 +InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,2.0,0.0,0.0,1.0,2.0,3.0,4.05000019073486,46.0090942382812,0.0,0.0,0.5,0.0,0.0,33.2377510070801,0.0,20.0,15.4143323898315,0.0,0.0,0.0,10.6468143463135,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,15.0307598114014,0.0,3.0,0.0,0.0,0.0,14.0874357223511,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.73203825950623,0.0,0.0,0.948683321475983,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,1127.91345214844,0.0,0.0,0.0,0.0,0.0,0.0,1.0,-902.330749511719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,338.374053955078,0.0,0.0,3.32192802429199,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,,0.0,0.0,0.0,0.0,16.0,0.0,0.0,86.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0 +InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,1.41421353816986,0.0,1.0,1.0,0.0,0.70710676908493,19.0100002288818,10.7127532958984,0.0,1.0,0.0,0.0,0.0,3.95173740386963,0.0,6.0,81.0053176879883,0.0,0.0,0.0,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.6020469665527,0.0,0.0,2.0,0.0,0.0,23.3460159301758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.41835045814514,1.0,0.0,1.06290197372437,0.0,0.5,0.0,0.462910056114197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0278811901807785,0.0,0.0,0.0,0.0,0.0,0.0,2.0,-0.0112892696633935,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-0.00265132472850382,0.0,0.0,2.58496260643005,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0 +InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.0,11.3591918945312,0.0,0.0,0.833333313465118,2.59698700904846,11.1511268615723,1384.05004882812,29.640588760376,0.0,0.0,0.288675129413605,8.50010204315186,0.0,28.5760021209717,0.0,128.0,1554.7275390625,0.0,6.98111391067505,9.0,45.2480430603027,0.0,0.726230323314667,0.0,6.01499891281128,44.3176345825195,1.0,0.0,0.144337564706802,3.0,1845.10021972656,3.6217052936554,0.0,0.0,0.0,0.0,2608.62280273438,2.75215911865234,43.0372848510742,0.0,0.0,2713.142578125,0.0,3.0,0.0,0.0,2445.97290039062,0.0,0.0,0.0,0.0,1.70571434497833,0.0,6.63197565078735,0.0,2.31763672828674,0.0,0.0,1.62648916244507,3.09368753433228,0.0,0.0,0.0,13.2544221878052,0.0,0.905696094036102,7.80398797988892,0.0134987309575081,0.454545468091965,0.0,6.26265668869019,0.0,0.15186819434166,0.0,0.0,4.49364709854126,0.0,0.0,0.0,0.0,3.27712106704712,0.0,0.0,0.0,0.0,0.00449957698583603,2.46219682693481,1.0,0.0,0.0,0.0,0.0,18.7810649871826,0.470447689294815,0.0,1.0,1.35810506343842,0.0,0.0,0.0,7.70914125442505,-0.239530935883522,0.859463512897491,2.32601118087769,0.0,0.0,0.0,0.0,0.0,0.0169706456363201,1.54308187961578,0.0,5.58496236801147,4.52014017105103,-0.0679262056946754,,0.142857149243355,0.0971205905079842,0.0,0.0,0.0,6.60102605819702,0.0,4.41145849227905,0.13972245156765,0.138195022940636,9.81948852539062,0.0,0.0,436.0,0.0,0.0,,0.0,1.0,0.0,0.0,1293.0,0.0,0.0,,0.240950956940651,0.0,0.0,3.0,0.323965907096863,1.0,0.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,13.6788625717163,39.0,0.0,0.0,20.3938236236572,0.0,1.0,2.08726143836975,0.0,2.0,17.3196258544922,0.0 +InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,0.0,9.93475914001465,0.0,0.0,0.833333313465118,1.48614585399628,8.70516872406006,1101.06994628906,25.592321395874,1.0,0.0,0.0,6.29864454269409,0.0,23.4911079406738,0.0,96.0,1079.50805664062,0.0,4.43089580535889,5.0,31.5937900543213,0.0,0.284517794847488,0.0,3.27975034713745,31.8435859680176,2.0,0.0,0.0,0.0,1191.82666015625,1.8135826587677,1.19526600837708,3.0,0.0,0.0,1499.11328125,1.16413712501526,30.926685333252,0.79527074098587,0.0,1488.15100097656,0.0,0.0,0.0,0.0,1375.42578125,0.0,2.0,0.0,0.0,0.782690763473511,0.0,5.09290552139282,0.0,0.855425953865051,0.0,0.0,0.0,0.858027040958405,0.0,0.0,0.0,11.599401473999,0.0,0.497386634349823,6.29461050033569,0.0,0.454545468091965,0.0,4.42033433914185,0.0,0.0387847423553467,0.0,0.333333343267441,2.75942301750183,0.0,0.0,0.0,0.0,1.68989014625549,0.0,1.0,0.0,0.0,0.0,1.01620769500732,0.0,0.0,0.0,0.0,0.0,19.0476188659668,0.688178718090057,0.0,1.0,0.507524609565735,0.0,0.0,0.0,9.90397834777832,-0.3380286693573,0.283667802810669,1.11061310768127,0.0,0.0,0.0,0.0,0.0,-0.00926894415169954,1.36540818214417,0.0,5.39231729507446,2.76513528823853,0.120779871940613,,0.0,0.0320750139653683,0.0,0.0,0.0,3.41562271118164,0.0,7.19999980926514,-0.311735987663269,0.0226804614067078,4.54822540283203,0.0,0.0,352.0,0.0,0.0,,0.0,3.0,0.0,0.0,1000.0,0.0,0.0,122.209999084473,0.102062076330185,0.0,0.0,1.0,0.0721687823534012,0.0,0.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,7.43776512145996,27.0,0.0,0.0,10.9513111114502,0.0,0.0,0.0,0.0,2.0,15.8280630111694,0.0 +InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,0.0,11.2203464508057,0.0,1.0,1.0,1.23537516593933,9.78701305389404,1610.0400390625,32.2071990966797,0.0,0.0,0.0,7.90702104568481,0.0,28.1147556304932,0.0,116.0,1568.93249511719,0.0,6.34805154800415,9.0,39.2013206481934,0.0,0.164266422390938,0.0,4.84985828399658,36.3954162597656,0.0,0.0,0.0,0.0,1792.39013671875,2.9264874458313,0.0,0.0,0.0,0.0,2364.8056640625,1.97881758213043,33.9416809082031,0.0,0.0,2204.17333984375,0.0,1.0,0.0,0.0,2097.15576171875,0.0,1.0,0.0,0.0,1.20494639873505,0.0,2.63399767875671,0.0,1.55750012397766,0.0,0.0,0.0,1.7655074596405,0.0,0.0,0.0,13.7845706939697,0.0,0.646476864814758,8.43790149688721,0.0,0.5,0.0,6.37643671035767,0.0,0.063900962471962,0.0,0.0,4.52580499649048,0.0,0.0,0.0,0.0,3.17376780509949,0.0,0.0,0.0,0.0,0.0,1.91517984867096,0.0,0.0,0.0,0.0,0.0,17.8111991882324,0.255128741264343,0.0,0.0,1.04157376289368,0.0,0.0,0.0,8.90909099578857,-0.213979959487915,0.609499275684357,0.0,0.0,0.0,0.0,0.0,0.0,0.165028288960457,0.0,0.144337564706802,5.52356195449829,2.61323666572571,-0.0664055198431015,,0.0,0.124402515590191,0.0,0.0,0.0,3.92775464057922,0.0,5.23497915267944,-0.0219809729605913,0.143401682376862,5.35637760162354,0.0,0.0,446.0,0.0,0.0,,0.0,1.0,0.144337564706802,0.0,1237.0,0.0,0.0,35.8300018310547,0.268728733062744,0.0,0.0,3.0,0.321465760469437,0.0,0.0,0.0,16.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,19.9065036773682,30.0,0.0,0.0,18.7114505767822,0.0,1.0,0.0,0.0,5.0,16.0707035064697,0.0 +InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,1.0,0.0,0.0,0.0,0.0,0.0,7.01000022888184,2.77446913719177,0.0,0.0,0.0,0.0,0.0,1.33209192752838,0.0,2.0,11.6959047317505,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,5.77306795120239,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.11535501480103,1.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.156959161162376,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.0784795805811882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,6.54091262817383,0.0,0.0,0.75,1.1721693277359,5.92217874526978,659.030029296875,15.9089260101318,1.0,0.0,0.0,4.52245235443115,0.0,15.3286466598511,0.0,66.0,754.083374023438,0.0,3.13601088523865,2.0,21.5455856323242,0.0,0.232307806611061,0.0,2.29663586616516,21.1587371826172,0.0,0.0,0.0,0.0,836.395935058594,1.4146283864975,0.0,0.0,0.0,0.0,1108.66821289062,0.544369041919708,16.9928302764893,0.5,0.0,1050.65808105469,0.0,3.0,0.0,0.0,751.185119628906,0.0,1.0,0.0,0.0,0.984261572360992,0.0,4.61053943634033,0.0,1.09240770339966,0.0,0.0,0.0,1.30468988418579,0.0,0.0,0.0,8.95737648010254,0.0,0.5357546210289,4.45737600326538,0.0,0.428571432828903,0.0,3.31319856643677,0.0,0.101631566882133,0.0,0.0,2.15657901763916,0.0,0.0,0.0,0.0,1.25079143047333,0.0,0.0,0.0,0.0,0.0,0.765044212341309,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.29770827293396,0.0,4.0,0.35068091750145,1.17598414421082,0.0,0.0,5.18559551239014,-0.271495282649994,0.106692261993885,2.52730369567871,0.0,0.0,0.0,0.0,0.0,0.212137222290039,6.95548009872437,0.0,4.80735492706299,2.35258316993713,-0.0975996255874634,,0.0,0.020833333954215,0.0,0.0,0.0,3.14557766914368,0.0,3.27272725105286,0.000479439739137888,0.0710051730275154,4.39773416519165,0.0,0.0,155.0,0.0,0.0,,0.0,1.0,0.0,0.0,304.0,0.0,0.0,41.8199996948242,0.0555555559694767,0.0,0.0,4.0,0.205950379371643,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.5,19.0,0.0,0.0,5.33041000366211,0.0,0.0,0.0,0.0,0.0,10.7151784896851,0.0 +InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,,3.3938467502594,,,0.333333343267441,0.288675129413605,2.74318218231201,127.01000213623,7.77446889877319,,0.0,0.0,1.89384686946869,,7.33209180831909,,30.0,270.770050048828,,1.30671286582947,5.0,8.66418361663818,0.0,0.0,,0.901047587394714,5.66418409347534,,0.0,0.0,,280.435668945312,0.20412415266037,0.0,0.0,,,309.035888671875,0.0,1.33209192752838,0.0,,183.180419921875,,0.0,0.0,,28.9534301757812,,,0.0,,0.086066298186779,0.0,0.0,,0.0745356008410454,,0.0,0.0,0.0573775321245193,,,,3.83396482467651,0.0,0.0745356008410454,2.13429045677185,0.0,0.25,0.0,1.33554911613464,0.0,0.0,,0.0,0.756193578243256,0.0,,0.0,,0.427994102239609,0.0,0.0,,,0.0,0.242140486836433,0.0,,0.0,0.0,,5.14285707473755,0.0754449218511581,,0.0,0.0286887660622597,0.0,0.0,0.0,2.34375,-0.023737970739603,0.0,0.0,,,0.0,,,-0.0129378978163004,0.0,0.0,3.80735492706299,0.40824830532074,-0.00100534723605961,,0.0,0.0320750139653683,,0.0,0.0,0.433012694120407,,1.5,-4.12444060202688e-05,0.0143443830311298,0.40824830532074,0.0,0.0,45.0,,,,0.0,0.0,0.0,0.0,42.0,,,20.2299995422363,0.102062076330185,0.0,,1.0,0.102062076330185,0.0,,0.0,6.0,,0.0,,0.0,0.0,,,,0.0,,,,,6.08364343643188,5.0,,0.0,3.04182171821594,,,0.0,,0.0,5.11288404464722, +InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.0,5.10906076431274,0.0,0.0,1.0,0.993793487548828,4.80337953567505,851.010009765625,11.7744693756104,0.0,0.0,0.0,3.35415959358215,0.0,11.3320922851562,0.0,52.0,642.672729492188,0.0,2.6792049407959,0.0,15.6641836166382,0.0,0.232307806611061,0.0,1.46274888515472,14.9962759017944,0.0,0.0,0.0,0.0,708.489624023438,1.04373681545258,0.0,0.0,0.0,0.0,915.533935546875,0.196418553590775,11.3283681869507,0.0,0.0,795.748779296875,0.0,3.0,0.0,0.0,469.149505615234,0.0,1.0,0.0,0.0,1.52066850662231,0.0,3.14734530448914,0.0,1.88056206703186,0.0,0.0,0.0,1.93211650848389,0.0,0.0,0.0,7.87793493270874,0.0,0.863500475883484,4.78990936279297,0.0,0.5,0.0,4.39344358444214,0.0,0.179115906357765,0.0,0.0,2.98719000816345,0.0,0.0,0.0,0.0,2.15188241004944,0.0,0.0,0.0,0.0,0.0,1.3444105386734,0.0,0.0,0.0,0.0,0.0,9.09090900421143,0.0752622708678246,0.0,3.0,0.915320217609406,0.721124768257141,0.0,0.0,3.59999990463257,-0.0240425206720829,0.174703046679497,2.88884544372559,0.0,0.0,0.0,0.0,0.0,-0.0120851658284664,4.83966255187988,0.0,4.45943164825439,1.83847367763519,-0.00141777843236923,,0.0,0.0680413842201233,0.0,0.0,0.0,2.72335362434387,0.0,2.21453285217285,-8.63958412082866e-05,0.137754127383232,2.77096581459045,0.0,0.0,95.0,0.0,0.0,,0.0,0.0,0.0,0.0,150.0,0.0,0.0,20.2299995422363,0.0680413842201233,0.0,0.0,0.0,0.175366476178169,0.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.65096366405487,14.0,0.0,0.0,6.83080291748047,0.0,0.0,0.0,0.0,3.0,8.43072128295898,0.0 +InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,0.0,9.061279296875,0.0,1.0,1.0,1.09599566459656,7.38270711898804,1339.0400390625,28.6216793060303,1.0,0.0,0.0,6.10669851303101,0.0,22.446569442749,0.0,88.0,1295.8232421875,0.0,4.96095943450928,3.0,29.0003128051758,0.0,0.328294843435287,0.0,3.70714950561523,37.5887413024902,1.0,0.0,0.0,0.0,1475.65734863281,2.11238074302673,0.0,1.0,0.0,0.0,1995.96520996094,1.07599794864655,39.3945808410645,0.200000002980232,0.0,2248.52416992188,0.0,5.0,0.0,0.0,2160.61840820312,0.0,0.0,0.0,0.0,1.34450352191925,0.0,4.88359355926514,0.0,2.09784436225891,0.0,0.0,0.0,2.8262927532196,0.0,0.0,0.0,12.8283252716064,0.0,0.613974988460541,7.05207300186157,0.0,0.5,0.0,4.90519046783447,0.0,0.135511517524719,0.0,0.0,3.4034059047699,0.0,0.0,0.0,0.0,2.44951915740967,0.0,0.0,0.0,0.0,0.0,1.62706816196442,0.0,0.0,0.0,0.0,0.0,17.0526313781738,0.442368924617767,0.0,4.0,0.77486264705658,1.05623698234558,0.0,0.0,8.32320022583008,-0.232093393802643,0.346379935741425,5.685631275177,0.0,0.0,0.0,0.0,0.0,-0.0854052975773811,6.07466793060303,0.0,5.24792766571045,2.84527063369751,0.214281484484673,,0.0,0.0240562614053488,0.0,0.0,0.0,5.04876184463501,0.0,4.23140478134155,-0.169930160045624,0.0518248938024044,7.59963750839233,0.0,0.0,231.0,0.0,0.0,,0.0,1.0,0.0,0.0,656.0,0.0,0.0,29.5400009155273,0.0680413842201233,0.0,0.0,3.0,0.155437618494034,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.37048530578613,30.0,0.0,0.0,11.2832078933716,0.0,1.0,0.0,0.0,3.0,14.4138488769531,0.0 +InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,0.0,7.34111166000366,0.0,0.0,0.5,1.63128232955933,7.15036106109619,289.079986572266,20.9523086547852,0.0,0.0,0.0,5.15594100952148,0.0,19.0445117950439,0.0,78.0,737.714416503906,0.0,3.84511208534241,2.0,27.5937900543213,0.0,0.595967054367065,0.0,2.87405204772949,29.4842166900635,4.0,0.0,0.0,0.0,857.123779296875,2.1725332736969,2.07621812820435,1.0,0.0,0.0,1187.60485839844,0.786863386631012,28.8404808044434,0.0,0.0,1204.37585449219,0.0,1.0,0.25,0.0,920.047607421875,0.0,1.0,0.0,0.0,0.9360431432724,0.0,5.45069169998169,0.0,1.07178688049316,0.0,0.0,0.0,1.15734958648682,0.0,0.0,0.0,8.12933444976807,0.0,0.46669140458107,4.05581760406494,0.0,0.333333343267441,0.0,3.00028252601624,0.0,0.107677571475506,0.0,0.0,2.02767515182495,0.0,0.0,0.400000005960464,0.0,1.22511601448059,0.0,0.0,0.0,0.0,0.0,0.715298771858215,0.0,0.0,0.0,0.0,0.0,14.0625,0.229285836219788,0.0,1.0,0.334464758634567,0.0,0.0,0.0,5.55765581130981,-0.0142590627074242,0.112344652414322,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0269505456089973,2.30526971817017,0.0,5.0,3.47864675521851,0.0311915669590235,,0.0,0.020833333954215,0.0,0.0,0.0,4.55761384963989,0.0,3.25,-0.199449062347412,0.0498838983476162,6.33161878585815,0.0,0.0,158.0,0.0,0.0,,0.0,1.0,0.0,0.0,408.0,1.0,0.0,135.720001220703,0.0555555559694767,0.0,0.0,4.0,0.151780605316162,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,0.5,25.0,0.0,0.0,5.67623996734619,0.0,0.0,0.0,0.0,0.0,12.4556655883789,0.0 +InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0,23.7607192993164,0.0,0.0,1.0,5.20675182342529,22.8451671600342,6959.10986328125,67.9822845458984,0.0,4.0,0.577350258827209,17.6946544647217,0.0,74.1736373901367,2.0,264.0,4259.51806640625,0.0,14.1782999038696,16.0,92.9803619384766,0.0,1.36602544784546,0.0,11.7683525085449,95.3260955810547,4.0,0.0,0.288675129413605,0.0,4974.62109375,7.80030679702759,1.77920365333557,0.0,0.0,0.0,7014.72900390625,6.47599363327026,93.8275375366211,0.0,0.0,7452.73193359375,0.0,6.0,0.300000011920929,0.0,7174.6376953125,0.0,2.0,0.0,0.0,3.86987400054932,0.0,9.47722816467285,0.0,4.62934112548828,0.0,0.0,0.0,5.17037343978882,0.0,0.0,0.0,29.5560646057129,0.0,2.14458537101746,17.9908847808838,0.0646305605769157,0.5,0.0,13.9675970077515,0.0,0.376815944910049,0.0,0.0,9.73105144500732,0.0,0.0,0.0,0.0,6.65281009674072,0.0,0.0,0.0,0.0,0.0215435195714235,4.62295722961426,0.0,0.0,0.0,0.0,0.0,41.1694107055664,0.671934485435486,0.0,4.0,2.68895220756531,0.622772395610809,0.0,0.0,18.5562133789062,-0.374342381954193,1.8893837928772,11.5299348831177,0.0,0.0,0.0,0.0,0.0,0.0679733380675316,5.55773210525513,0.0,6.64385604858398,9.18268394470215,-0.00578275648877025,,0.0,0.143186122179031,0.0,0.0,0.0,12.594898223877,0.0,11.2753019332886,-0.0533469580113888,0.170461356639862,16.6603031158447,0.0,0.0,1794.0,0.0,0.0,,0.0,2.0,0.0,0.0,11070.0,0.0,0.0,135.220001220703,0.416666656732559,0.0,0.0,8.0,0.489859610795975,4.0,0.0,0.0,21.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,83.0,0.0,0.0,47.9925193786621,0.0,3.0,0.0,0.0,4.0,36.053466796875,0.0 +InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,0.0,9.66823387145996,0.0,0.0,1.0,1.06423509120941,8.04805374145508,1384.03002929688,21.9089260101318,1.0,0.0,0.0,7.08762788772583,0.0,22.4948310852051,0.0,98.0,1244.41906738281,0.0,5.5533618927002,7.0,30.7124824523926,0.0,0.368390560150146,0.0,3.96349763870239,34.4866714477539,1.0,0.0,0.0,0.0,1415.408203125,2.37198972702026,0.0,1.0,0.0,0.0,1886.74060058594,1.69774210453033,29.8229217529297,0.333333343267441,0.0,1945.18884277344,0.0,5.0,0.0,0.0,1607.04577636719,0.0,0.0,0.0,0.0,1.15595817565918,0.0,4.50879764556885,0.0,1.55945336818695,0.0,0.0,0.0,1.59715485572815,0.0,0.0,0.0,12.2967262268066,0.0,0.496786832809448,7.10161924362183,0.0,0.5,0.0,4.74789190292358,0.0,0.0889354944229126,0.0,0.0,3.47625875473022,2.0,0.0,0.0,0.0,2.33170771598816,0.0,0.0,0.0,0.0,0.0,1.35410368442535,0.0,0.0,0.0,0.0,0.0,16.3718814849854,0.371000707149506,0.0,3.0,0.606803238391876,0.646330416202545,0.0,0.0,7.85204076766968,-0.197746261954308,0.360864609479904,4.75412082672119,0.0,0.0,0.0,0.0,0.0,-0.0819025114178658,3.60365414619446,0.0,5.32192802429199,3.0638473033905,0.192443504929543,,0.0,0.0518340393900871,0.0,0.0,0.0,4.69571876525879,0.0,4.02337455749512,-0.0918501615524292,0.0675251036882401,6.01356649398804,0.0,0.0,327.0,0.0,0.0,,0.0,1.0,0.0,0.0,832.0,0.0,0.0,29.5400009155273,0.151374712586403,0.0,0.0,1.0,0.251375645399094,0.0,0.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,9.66308879852295,31.0,0.0,0.0,14.1664810180664,0.0,1.0,0.0,0.0,2.0,14.5351696014404,0.0 +InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.0,9.66594505310059,0.0,0.0,0.833333313465118,1.46423423290253,8.35203170776367,989.080017089844,35.1815376281738,3.0,0.0,0.176776692271233,6.38686609268188,1.0,36.3778915405273,0.0,98.0,1016.7138671875,0.0,5.5659065246582,6.0,46.0511436462402,0.0,0.0833333358168602,0.0,3.55050802230835,41.8908805847168,0.0,0.0,0.0,0.0,1146.91918945312,2.33011746406555,0.0,0.0,0.0,1.0,1509.578125,1.62145793437958,42.8579940795898,0.0,0.0,1378.34643554688,0.0,4.0,0.0,0.0,1304.236328125,1.0,0.0,0.0,0.0,1.60358762741089,0.0,0.333333343267441,0.0,2.40371131896973,0.0,0.0,0.0,1.82829809188843,0.0,0.0,0.0,13.0110864639282,0.0,1.08596634864807,8.77992534637451,0.111803397536278,0.454545468091965,0.0,6.61635208129883,0.0,0.0192450098693371,0.0,0.0,4.65126705169678,0.0,0.0,0.0,0.0,3.4295482635498,0.0,0.0,0.0,0.0,0.0,1.41346919536591,0.0,0.0,0.0,1.5,0.0,16.3718814849854,0.574377179145813,0.0,2.0,0.798641860485077,0.16666667163372,0.0,0.0,7.85204076766968,-0.53152734041214,0.421827346086502,2.46817970275879,0.0,0.0,0.0,0.0,0.0,0.469614386558533,0.63245552778244,0.0258198883384466,5.32192802429199,2.63327765464783,-0.369226336479187,,0.0,0.0555258840322495,0.0,0.0,0.0,4.59542989730835,0.0,4.76470565795898,0.20316718518734,0.0486641004681587,4.79465436935425,0.0,0.0,352.0,0.0,0.0,,0.0,0.0,0.117851130664349,0.0,876.0,0.0,0.0,,0.253436774015427,0.0,0.0,2.0,0.244929805397987,0.0,0.0,0.5,6.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.14792346954346,26.0,3.0,0.0,5.09195375442505,3.0,0.0,0.0,0.0,2.0,14.4244394302368,0.0 +InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,1.73205077648163,0.0,2.0,1.0,0.577350258827209,1.73205077648163,4.03000020980835,62.6835975646973,0.0,0.0,0.0,0.0,0.0,12.5561504364014,0.0,12.0,228.361831665039,0.0,0.0,0.0,47.9866561889648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,194.132553100586,0.0,0.0,0.0,0.0,0.0,135.155410766602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80909824371338,0.0,1.4578629732132,2.4432008266449,0.0,0.5,0.0,3.31373596191406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.129209727048874,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,-0.0963552892208099,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.031750425696373,0.0,0.0,3.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0 +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.0,5.25321865081787,0.0,0.0,1.0,0.607487261295319,4.31112766265869,251.029998779297,13.3234071731567,1.0,0.0,0.0,3.55267763137817,0.0,12.3283681869507,0.0,50.0,471.500305175781,0.0,2.49305462837219,4.0,16.1028366088867,0.0,0.19245009124279,0.0,1.62917327880859,16.6567363739014,1.0,0.0,0.0,0.0,517.327819824219,0.672679245471954,0.25,1.0,0.0,0.0,646.600219726562,0.319417029619217,13.2093982696533,0.70710676908493,0.0,574.255432128906,0.0,0.0,0.0,0.0,341.733489990234,0.0,1.0,0.0,0.0,0.367900490760803,0.0,2.38110160827637,0.0,0.404318660497665,0.0,0.0,0.0,0.365237325429916,0.0,0.0,0.0,6.07311105728149,0.0,0.17838516831398,3.11745357513428,0.0,0.5,0.0,2.00873064994812,0.0,0.0306620299816132,0.0,0.0,1.30935895442963,0.0,0.0,0.0,0.0,0.756208419799805,0.0,0.0,0.0,0.0,0.0,0.424472123384476,0.0,0.0,0.0,0.0,0.0,9.09090900421143,0.359248101711273,0.0,1.0,0.131597489118576,0.0,0.0,0.0,4.13265323638916,-0.187159210443497,0.0500529184937477,0.80820620059967,0.0,0.0,0.0,0.0,0.0,0.0839360430836678,1.04004192352295,0.0,4.45943164825439,1.5687084197998,-0.179671317338943,,0.0,0.0277777779847383,0.0,0.0,0.0,2.29240942001343,0.0,2.21453285217285,0.139156699180603,0.0263114888221025,2.61361408233643,0.0,0.0,99.0,0.0,0.0,,0.0,1.0,0.0,0.0,152.0,0.0,0.0,46.5299987792969,0.0833333358168602,0.0,0.0,2.0,0.131445854902267,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.96540641784668,14.0,0.0,0.0,5.55315780639648,0.0,0.0,0.0,0.0,0.0,8.26758480072021,0.0 +InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,,7.13022899627686,,,1.0,1.03025674819946,6.18328762054443,690.039978027344,17.6833953857422,,0.0,0.0,4.24269247055054,,16.9928302764893,,68.0,714.447998046875,,3.19405055046082,4.0,22.8739528656006,0.0,0.0833333358168602,,2.59349179267883,21.2652988433838,,0.0,0.0,,777.054504394531,1.43630719184875,0.0,0.0,,,975.557006835938,0.910551369190216,19.3249225616455,0.63245552778244,,925.726928710938,,2.0,0.0,,807.041687011719,,,0.0,,0.426767140626907,0.0,2.52506470680237,,0.534531712532043,,0.0,0.0,0.584307789802551,,,,9.09767532348633,0.0,0.394378215074539,4.72455263137817,0.0,0.5,0.0,3.22158408164978,0.0,0.0138888889923692,,0.0,1.60436177253723,0.0,,0.0,,1.02977311611176,0.0,0.0,,,0.0,0.661624610424042,0.0,,0.0,0.333333343267441,,13.0666666030884,0.46699532866478,,3.0,0.280906409025192,0.595275402069092,0.0,0.0,6.55401659011841,-0.338857740163803,0.140148222446442,2.27924919128418,,,0.0,,,0.122897125780582,3.67871379852295,0.0,4.90689039230347,1.59060096740723,0.0457232184708118,,0.0,0.0277777779847383,,0.0,0.0,2.25120639801025,,4.57142877578735,-0.160570949316025,0.0226804614067078,3.15562224388123,0.0,0.0,181.0,0.0,0.0,,0.0,1.0,0.0,0.0,384.0,0.0,,51.0499992370605,0.0833333358168602,0.0,,2.0,0.117851130664349,0.0,,0.0,7.0,0.0,1.0,,0.0,0.0,,,,0.0,,1.0,,,3.96540641784668,18.0,0.0,0.0,5.91147565841675,0.0,,0.0,,0.0,11.2591485977173, +InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.0,4.21521425247192,0.0,0.0,0.333333343267441,0.663854598999023,3.74458813667297,289.010009765625,9.77446937561035,0.0,0.0,0.0,3.11406874656677,0.0,9.33209228515625,0.0,42.0,443.674011230469,0.0,1.84842574596405,3.0,12.6641836166382,0.0,0.272165536880493,0.0,1.07210290431976,12.3283681869507,0.0,0.0,0.0,0.0,481.422241210938,0.526099443435669,0.0,0.0,0.0,0.0,608.240539550781,0.136082768440247,4.33209180831909,0.0,0.0,489.168029785156,0.0,2.0,0.0,0.0,159.095596313477,0.0,1.0,0.0,0.0,0.616456806659698,0.0,2.38110160827637,0.0,0.658118009567261,0.0,0.0,0.0,0.579869508743286,0.0,0.0,0.0,5.67926454544067,0.0,0.344576835632324,2.96762371063232,0.0,0.25,0.0,2.24041557312012,0.0,0.0645497217774391,0.0,0.0,1.43949389457703,0.0,0.0,0.0,0.0,0.805660843849182,0.0,0.0,0.0,0.0,0.0,0.366929084062576,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.0750829502940178,0.0,2.0,0.165854141116142,0.25,0.0,0.0,2.72222232818604,-0.0243298206478357,0.0215165745466948,2.0800838470459,0.0,0.0,0.0,0.0,0.0,-0.0111623406410217,3.30192732810974,0.0,4.16992521286011,1.73396909236908,-0.00203018961474299,,0.0,0.0240562614053488,0.0,0.0,0.0,1.97939205169678,0.0,1.4693877696991,-1.91247854672838e-05,0.0588708110153675,2.19038987159729,0.0,0.0,63.0,0.0,0.0,,0.0,0.0,0.0,0.0,82.0,0.0,0.0,20.2299995422363,0.0680413842201233,0.0,0.0,3.0,0.20412415266037,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.38110160827637,11.0,0.0,0.0,4.58575630187988,0.0,0.0,0.0,0.0,0.0,6.85337114334106,0.0 +InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,3.12132024765015,0.0,0.0,1.0,1.20710682868958,2.87132024765015,214.009994506836,7.77446889877319,0.0,0.0,0.25,1.91421353816986,0.0,6.33209180831909,0.0,28.0,256.9697265625,0.0,0.25,0.0,8.99627590179443,0.0,0.0,0.0,0.0,6.66418409347534,0.0,1.0,0.0,0.0,253.423736572266,0.0,0.0,0.0,0.0,0.0,292.965393066406,0.0,1.0,0.0,0.0,174.417388916016,0.0,2.0,0.0,0.0,24.9295864105225,0.0,1.0,1.0,0.0,0.626202881336212,0.0,0.0,0.0,0.272406101226807,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.73167085647583,0.0,0.525750935077667,2.32294201850891,0.079056940972805,0.5,0.0,1.77174508571625,0.0,0.0,0.0,0.0,0.999393343925476,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,7.0,0.0844352319836617,0.0,2.0,0.0,0.908560276031494,1.0,0.0,2.34375,-0.0301410686224699,0.0,3.30192732810974,0.0,0.0,0.0,0.0,0.0,-0.0126671520993114,0.0,0.0,3.80735492706299,1.70710682868958,0.000635935924947262,,1.88988161087036,0.0,0.0,0.0,0.0,1.0,0.0,2.66666674613953,-4.53322791145183e-05,0.0,0.0,0.0,0.0,34.0,0.0,0.0,,0.0,0.0,0.0,0.0,44.0,0.0,0.0,20.2299995422363,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.5,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,5.91421365737915,0.0 +InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,0.0,7.18507051467896,0.0,0.0,1.0,0.811611413955688,5.88675594329834,1234.0400390625,16.8544330596924,0.0,0.0,0.0,4.45997476577759,0.0,16.3292026519775,0.0,68.0,874.467224121094,0.0,3.71103000640869,0.0,21.6302623748779,0.0,0.19245009124279,0.0,2.44783616065979,22.3257579803467,0.0,0.0,0.0,0.0,963.383728027344,1.82431471347809,0.0,0.0,0.0,0.0,1234.15881347656,0.743387579917908,20.9344120025635,0.0,0.0,1230.81616210938,0.0,5.0,0.0,0.0,967.309692382812,0.0,1.0,0.0,0.0,0.963741898536682,0.0,3.53277564048767,0.0,1.29813599586487,0.0,0.0,0.0,1.38711190223694,0.0,0.0,0.0,9.95490550994873,0.0,0.433186739683151,5.9418625831604,0.0,0.5,0.0,4.15121936798096,0.0,0.0984704121947289,0.0,0.0,2.90400981903076,0.0,0.0,0.0,0.0,1.98200595378876,0.0,0.0,0.0,0.0,0.0,1.24642074108124,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.266136974096298,0.0,3.0,0.787663698196411,0.421716332435608,0.0,0.0,6.55401659011841,-0.200005933642387,0.294696837663651,3.18555998802185,0.0,0.0,0.0,0.0,0.0,0.186295419931412,3.28384494781494,0.0,4.90689039230347,1.81854486465454,-0.198853492736816,,0.0,0.0240562614053488,0.0,0.0,0.0,3.08989310264587,0.0,3.81096410751343,0.0895030573010445,0.0625831782817841,3.77645373344421,0.0,0.0,207.0,0.0,0.0,,0.0,1.0,0.0,0.0,390.0,0.0,0.0,,0.0555555559694767,0.0,0.0,0.0,0.189678534865379,0.0,0.0,1.5,4.0,2.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.02732348442078,20.0,0.0,0.0,5.19102096557617,0.0,0.0,0.0,0.0,4.0,11.2591485977173,0.0 +InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.0,10.6200456619263,0.0,1.0,0.800000011920929,1.52712869644165,9.52598857879639,834.049987792969,32.7092437744141,0.0,0.0,0.0962250456213951,8.29075717926025,0.0,27.5303554534912,0.0,116.0,1611.14599609375,0.0,6.78583812713623,11.0,40.7556800842285,0.0,0.688258171081543,0.0,5.46850252151489,47.6760749816895,0.0,0.0,0.135508760809898,1.0,1928.28247070312,3.35092282295227,0.0,0.0,0.0,0.0,2782.587890625,2.2491466999054,50.4690246582031,0.0,0.0,3068.13061523438,0.0,2.0,0.0,0.0,2841.2275390625,0.0,1.0,0.0,0.0,1.61544716358185,0.0,3.5395290851593,0.0,2.35777282714844,0.0,0.0,3.29876971244812,2.92925190925598,0.0,0.0,0.0,12.2043514251709,0.0,0.695698022842407,6.98839902877808,0.0279508493840694,0.444444447755814,0.0,5.23150253295898,0.0,0.213764876127243,0.0,0.0,3.83358073234558,0.0,0.0,0.0,0.0,2.68179655075073,0.0,0.0,0.0,0.0,0.0267026145011187,1.79920256137848,1.0,0.0,0.0,0.0,0.0,16.84375,0.330005824565887,0.0,0.0,0.895973384380341,0.0,0.0,0.0,7.2664361000061,-0.143782719969749,0.503219425678253,0.0,0.0,0.0,0.0,0.0,0.0,0.0508280731737614,0.0,0.0,5.45943164825439,4.19486522674561,-0.130702957510948,,0.0,0.0748005658388138,0.0,0.0,0.0,7.2463264465332,0.0,3.44047069549561,0.132883161306381,0.0793963372707367,10.7125568389893,0.0,0.0,333.0,0.0,0.0,,0.0,0.0,0.0,0.0,942.0,0.0,0.0,,0.268728733062744,0.0,0.0,5.0,0.301031023263931,0.0,0.0,0.5,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,14.0052347183228,38.0,0.0,0.0,18.0313930511475,2.0,0.0,4.18404912948608,0.0,0.0,15.5791397094727,0.0 +InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.0,6.4696741104126,0.0,0.0,1.0,1.50412690639496,5.57618522644043,494.070007324219,24.2972278594971,4.0,1.0,0.176776692271233,4.05002927780151,0.0,24.7335586547852,0.0,60.0,395.755310058594,0.0,2.31682276725769,0.0,28.4861698150635,0.0,0.0,0.0,1.12076044082642,24.47487449646,2.0,0.0,0.0,0.0,409.79345703125,0.520220041275024,0.16666667163372,1.0,0.0,1.0,493.082916259766,0.343443363904953,20.7845134735107,2.42946577072144,0.0,467.021514892578,0.0,1.0,0.0,0.0,411.927642822266,0.0,0.0,0.0,0.0,0.552688717842102,0.0,0.5,0.0,0.579788684844971,0.0,0.0,0.0,0.43774488568306,0.0,0.0,0.0,8.69799613952637,0.0,0.348629206418991,4.01046085357666,0.0186432246118784,0.5,0.0,2.63429951667786,0.0,0.0,0.0,0.0,1.57733941078186,0.0,0.0,0.0,0.0,0.75281822681427,0.0,0.0,0.0,0.0,0.0,0.340150713920593,0.0,0.0,0.0,1.85314404964447,0.0,14.0,0.831988573074341,0.0,4.0,0.0879847630858421,1.06486093997955,0.0,0.0,6.47750854492188,-0.763272225856781,0.0461396239697933,1.14297616481781,0.0,0.0,0.0,0.0,0.0,0.666885256767273,2.42946577072144,0.0,4.80735492706299,2.51063656806946,-0.412969946861267,,0.0,0.0,0.0,0.0,0.0,3.20971894264221,0.0,5.48096895217896,0.215046420693398,0.0,2.57801580429077,0.0,0.0,159.0,0.0,0.0,,0.0,2.0,0.0,0.0,332.0,0.0,0.0,80.870002746582,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,11.1902341842651,0.0 +InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.0,6.41323232650757,0.0,0.0,1.0,1.7990380525589,5.9423942565918,779.049987792969,22.3966674804688,1.0,0.0,0.288675129413605,3.56673288345337,0.0,18.0557765960693,0.0,60.0,809.082336425781,0.0,2.04865097999573,0.0,21.3818340301514,0.0,0.433012694120407,0.0,1.37197804450989,22.5236263275146,0.0,0.0,0.144337564706802,0.0,842.775024414062,0.794627845287323,0.0,0.0,1.0,0.0,1037.52941894531,0.377961158752441,23.3926792144775,0.5,0.0,945.833984375,0.0,4.0,0.0,0.0,783.345153808594,0.0,1.0,0.0,0.0,1.29109275341034,0.0,0.333333343267441,0.0,1.64220476150513,0.0,0.0,1.0,1.80019319057465,0.0,0.0,0.0,10.1817407608032,0.0,1.36988174915314,5.69905614852905,0.25,0.5,0.0,4.68448734283447,0.0,0.237170830368996,0.0,0.0,2.13768196105957,0.0,0.0,0.0,0.0,1.41240847110748,0.0,0.0,0.0,0.0,0.079056940972805,0.906262099742889,1.0,0.0,0.0,0.0,0.0,14.0,0.290184408426285,0.0,5.0,0.160761013627052,2.27070951461792,0.0,0.0,6.47750854492188,-0.211660414934158,0.0836516320705414,1.57347917556763,0.0,0.0,0.0,0.0,0.0,0.0710713490843773,2.98176050186157,0.0,4.80735492706299,2.35468101501465,0.0193056203424931,,2.64805960655212,0.0,0.0,0.0,0.0,2.44177794456482,0.0,6.1875,0.00876501575112343,0.0,2.54156088829041,0.0,0.0,159.0,0.0,0.0,,0.0,2.0,0.0,1.0,332.0,0.0,0.0,79.4800033569336,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,16.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,1.0,11.1902341842651,0.0 +InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.0,6.01974439620972,0.0,0.0,0.75,1.20511829853058,5.70230436325073,205.059997558594,16.8178520202637,0.0,0.0,0.0,4.07534074783325,0.0,15.1034860610962,0.0,62.0,555.133056640625,0.0,3.05712747573853,3.0,21.5420475006104,0.0,0.398974478244781,0.0,1.92928433418274,21.4876613616943,3.0,0.0,0.0,0.0,628.626892089844,1.22185516357422,1.30139529705048,1.0,0.0,0.0,830.966979980469,0.868330419063568,18.4560260772705,0.0,0.0,761.833862304688,0.0,0.0,0.0,0.0,480.485900878906,0.0,1.0,0.0,0.0,0.551549732685089,0.0,3.14734530448914,0.0,0.561210513114929,0.0,0.0,0.0,0.494060397148132,0.0,0.0,0.0,6.42857313156128,0.0,0.312949061393738,3.29319500923157,0.0,0.428571432828903,0.0,2.33381581306458,0.0,0.0496550165116787,0.0,0.0,1.4763765335083,0.0,0.0,0.25,0.0,0.858450591564178,0.0,1.0,0.0,0.0,0.0,0.466823786497116,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.289923340082169,0.0,0.0,0.211075484752655,0.0,0.0,0.0,4.48148155212402,-0.077063113451004,0.0781631097197533,0.0,0.0,0.0,0.0,0.0,0.0,0.0167217925190926,0.0,0.0,4.70043992996216,2.486496925354,-0.0839345157146454,,0.0,0.0240562614053488,0.0,0.0,0.0,3.18600940704346,0.0,2.72108840942383,0.036517295986414,0.0366753078997135,3.51411080360413,0.0,0.0,135.0,0.0,0.0,,0.0,1.0,0.0,0.0,246.0,0.0,0.0,109.139999389648,0.0680413842201233,0.0,0.0,3.0,0.146608799695969,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.65096366405487,18.0,0.0,0.0,6.83080291748047,0.0,0.0,0.0,0.0,0.0,10.0080718994141,0.0 +InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,0.0,7.57582759857178,0.0,0.0,0.833333313465118,1.215451836586,5.98407554626465,849.080017089844,37.3637847900391,2.0,0.0,0.176776692271233,4.6312837600708,0.0,34.5287055969238,0.0,66.0,846.255432128906,0.0,2.20580697059631,0.0,38.7902221679688,0.0,0.0,0.0,1.25796437263489,33.8709602355957,1.0,0.0,0.0,0.0,864.719360351562,0.801126778125763,0.111111111938953,1.0,2.0,1.0,946.649291992188,0.507341325283051,26.2208728790283,0.942809045314789,0.0,897.845947265625,0.0,3.0,0.0,0.0,728.679748535156,0.0,1.0,0.0,0.0,1.0506591796875,0.0,0.0,0.0,1.03830122947693,0.0,0.0,0.0,0.658185184001923,0.0,0.0,0.0,11.568244934082,0.0,0.527374505996704,7.30654335021973,0.05592967197299,0.454545468091965,0.0,5.81087112426758,0.0,0.0,0.0,0.0,4.6453914642334,0.0,0.0,0.0,0.0,3.03185987472534,0.0,0.0,0.0,0.0,0.0,2.16668128967285,0.0,0.0,0.0,0.5,0.0,16.0,0.619730472564697,0.0,3.0,1.51986491680145,0.382096260786057,0.0,0.0,9.07407379150391,-0.526826977729797,0.960879385471344,2.21705102920532,0.0,0.0,0.0,0.0,0.0,0.434124976396561,0.550321221351624,0.0,5.0,2.32490611076355,-0.296094715595245,,0.0,0.0,0.0,0.0,0.0,2.19573354721069,0.0,7.86419773101807,0.043993778526783,0.0,1.00084137916565,0.0,0.0,260.0,0.0,0.0,,0.0,1.0,0.0,0.0,572.0,0.0,0.0,128.529998779297,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.94168281555176,18.0,0.0,0.0,1.59054148197174,0.0,0.0,0.0,0.0,4.0,12.4413108825684,0.0 +InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,12.4355611801147,0.0,0.0,1.0,2.31368446350098,12.3126316070557,2054.07006835938,30.9054145812988,0.0,0.0,0.0,10.5243587493896,0.0,33.0737266540527,0.0,154.0,1899.03576660156,0.0,9.19651889801025,2.0,49.426815032959,0.0,0.810043215751648,0.0,7.54474592208862,52.0220603942871,2.0,0.0,0.0,1.0,2385.31518554688,5.85086727142334,0.944940805435181,1.0,0.0,0.0,3531.7734375,4.29583835601807,52.8895721435547,0.0,0.0,3513.37939453125,0.0,3.0,0.685006737709045,0.0,3237.10498046875,0.0,1.0,0.0,0.0,2.77030611038208,0.0,13.5745048522949,0.0,3.90453624725342,0.0,0.0,0.0,4.88445854187012,0.0,0.0,0.0,14.6900577545166,0.0,1.22196161746979,9.27833366394043,0.0,0.5,0.0,8.09466457366943,0.0,0.324476182460785,0.0,0.0,6.15674209594727,0.0,0.0,0.0,0.0,4.78015518188477,0.0,0.0,0.0,0.0,0.0,3.37702131271362,0.0,0.0,0.0,0.0,0.0,18.0555553436279,0.705996990203857,0.0,1.0,2.20120310783386,0.0,0.0,0.288675129413605,6.51878690719604,-0.249033972620964,1.32801043987274,1.49277532100677,0.0,0.0,0.129099443554878,0.0,0.0,-0.153088137507439,1.60201346874237,0.149071201682091,5.70043992996216,5.76719188690186,-0.136484116315842,,0.0,0.483115047216415,0.0,0.0,0.0,9.28699684143066,0.0,2.9512140750885,0.286885917186737,0.755220532417297,13.8408708572388,0.0,0.288675129413605,534.0,0.0,0.0,,0.16666667163372,2.0,0.19245009124279,0.0,1537.0,0.0,0.0,,0.747084856033325,0.0,0.0,4.0,1.42468857765198,1.0,0.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,6.56171941757202,46.0,0.0,0.0,23.052490234375,0.0,3.0,0.0,0.0,5.0,18.1624069213867,0.0 +InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.0,6.16390228271484,0.0,0.0,1.0,0.696923434734344,4.92570400238037,868.039978027344,15.2689142227173,1.0,0.0,0.0,2.77887463569641,0.0,13.8272018432617,0.0,50.0,523.710693359375,0.0,1.74230861663818,0.0,15.5458631515503,0.0,0.0,0.0,1.17099392414093,12.8269233703613,0.0,0.0,0.0,0.0,512.449829101562,0.555325210094452,0.0,0.0,0.0,0.0,528.439453125,0.449384272098541,11.5224494934082,0.5,0.0,451.86328125,0.0,4.0,0.0,0.0,403.141906738281,0.0,1.0,0.0,0.0,0.281341820955276,0.0,0.0,0.0,0.219351127743721,0.0,0.0,0.0,0.134424358606339,0.0,0.0,0.0,8.78542327880859,0.0,0.357052594423294,4.67400217056274,0.0,0.5,0.0,3.16958594322205,0.0,0.0,0.0,0.0,1.44579076766968,0.0,0.0,0.0,0.0,0.800631642341614,0.0,0.0,0.0,0.0,0.0,0.400243699550629,0.0,0.0,0.0,0.0,0.0,13.0,0.393509566783905,0.0,3.0,0.178874224424362,0.512992799282074,0.0,0.0,8.59171581268311,-0.335675239562988,0.109655700623989,3.59689259529114,0.0,0.0,0.0,0.0,0.0,0.228386446833611,0.57235711812973,0.0,4.70043992996216,0.696923434734344,-0.133871123194695,,0.0,0.0,0.0,0.0,0.0,0.637136876583099,0.0,9.91735553741455,0.0970382541418076,0.0,0.594861328601837,0.0,0.0,182.0,0.0,0.0,,0.0,1.0,0.0,0.0,326.0,0.0,0.0,45.060001373291,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.38654565811157,11.0,0.0,0.0,1.85053586959839,0.0,1.0,0.0,0.0,5.0,10.1044483184814,0.0 +InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,0.0,13.7344188690186,0.0,2.0,0.875,2.70853662490845,13.0147409439087,1589.06994628906,48.6109466552734,2.0,1.0,0.16666667163372,9.94031429290771,0.0,37.3119049072266,0.0,152.0,1826.70385742188,0.0,7.96026802062988,8.0,58.3771896362305,0.0,0.483302026987076,0.0,6.40257167816162,52.5467910766602,1.0,1.0,0.136082768440247,1.0,2142.56469726562,3.88840484619141,0.0,2.0,0.0,0.0,2762.05981445312,2.62241744995117,55.7862701416016,0.534522473812103,0.0,2703.07104492188,0.0,2.0,0.0,0.0,2595.4443359375,0.0,0.0,1.0,0.0,2.49684023857117,0.0,9.42908191680908,0.0,2.70376133918762,0.0,0.0,2.6482093334198,3.17473649978638,0.0,0.0,0.0,17.2459125518799,0.0,1.84618031978607,9.64611625671387,0.16666667163372,0.466666668653488,0.0,8.33999919891357,0.0,0.225947737693787,0.0,0.0,5.13575649261475,0.0,0.0,0.0,0.0,3.31092739105225,0.0,0.0,0.0,0.0,0.0962250456213951,2.31452298164368,1.0,0.0,0.0,0.200000002980232,0.0,23.6586894989014,0.691733181476593,0.0,2.0,1.10724103450775,0.5,0.0,0.16666667163372,10.0799999237061,-0.303800404071808,0.525345504283905,2.40250897407532,0.0,0.0,0.512891709804535,0.0,0.0,-0.0860584229230881,3.86244177818298,0.407229274511337,5.85798120498657,4.8864049911499,0.189115270972252,,2.0,0.576754927635193,0.0,0.0,0.0,7.09278106689453,0.0,5.82579278945923,-0.155193790793419,0.640931010246277,9.59420013427734,0.0,0.16666667163372,703.0,0.0,1.0,,0.547409534454346,2.0,0.496193736791611,1.0,2425.0,0.0,0.0,59.3199996948242,1.1016058921814,0.0,0.0,4.0,1.40459990501404,1.0,0.0,0.0,12.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,10.2044124603271,42.0,0.0,0.0,19.6294040679932,0.0,0.0,1.39207708835602,0.0,0.0,21.1814346313477,0.0 +InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,,9.09346580505371,,,1.0,1.58864283561707,7.96138000488281,814.090026855469,40.3092918395996,2.0,0.0,0.176776692271233,7.12082433700562,0.0,40.5249900817871,,96.0,1307.13879394531,,4.87221908569336,4.0,54.220458984375,0.0,0.242833852767944,,3.68945693969727,48.3471717834473,1.0,0.0,0.0,0.0,1506.0458984375,2.57483100891113,0.0,1.0,,,2035.63879394531,1.72535836696625,37.1948661804199,0.333333343267441,,2011.57348632812,,0.0,0.0,,1496.37646484375,,0.0,0.0,,4.74324178695679,0.0,2.38110160827637,,4.57761096954346,,0.0,0.0,2.79526042938232,0.0,,,12.9795970916748,0.0,2.45992827415466,9.60921859741211,0.335410207509995,0.5,0.0,10.0795593261719,0.0,0.0501469224691391,,0.0,8.13727188110352,0.0,,0.0,,4.12775993347168,0.0,0.0,,,0.0,2.71691417694092,0.0,0.0,0.0,0.5,,15.3900003433228,0.512502491474152,,2.0,1.82020795345306,0.25,0.0,0.0,6.63520431518555,-0.342750877141953,1.13288271427155,1.31000518798828,0.0,0.0,0.0,,0.0,0.282223701477051,0.863054394721985,0.0,5.24792766571045,3.80316400527954,-0.3719162940979,,0.0,0.0417532026767731,,0.0,0.0,4.96548461914062,,3.55555558204651,0.265297025442123,0.0595027692615986,5.25096607208252,0.0,0.0,306.0,0.0,0.0,,0.0,1.0,0.0,0.0,728.0,0.0,,130.029998779297,0.138888895511627,0.0,,2.0,0.280444771051407,0.0,0.0,1.0,5.0,2.0,0.0,0.0,1.41421353816986,0.0,,,,1.0,,0.0,,0.0,4.11402320861816,30.0,0.0,0.0,6.5518536567688,0.0,1.0,0.0,0.0,1.0,13.8804693222046, +InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,2.94337558746338,0.0,2.0,0.5,1.65470051765442,3.52072596549988,58.0400009155273,23.9744453430176,0.0,0.0,0.288675129413605,1.73205077648163,0.0,10.5676584243774,0.0,30.0,305.804504394531,0.0,0.0,0.0,25.9583568572998,0.0,0.866025388240814,0.0,0.0,18.392126083374,1.0,0.0,0.288675129413605,0.0,312.799285888672,0.0,0.5,1.0,0.0,0.0,369.142578125,0.0,0.0,0.0,0.0,178.629241943359,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.909124553203583,0.0,0.0,0.0,0.274969905614853,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.12324857711792,0.0,1.57687592506409,2.31162428855896,0.321428567171097,0.333333343267441,0.0,2.89884972572327,0.0,0.162194401025772,0.0,0.0,0.698866784572601,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0586845614016056,0.0,1.0,0.0,0.0,0.0,0.0,7.0,0.310190379619598,0.0,1.0,0.0,0.0,0.0,0.0,1.85185182094574,-0.100523799657822,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.135374665260315,0.5,0.0,3.80735492706299,2.5980761051178,0.0808032751083374,,1.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,2.66666674613953,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,,0.0,1.0,0.0,0.0,42.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.07735013961792,0.0 +InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.0,6.9135913848877,0.0,0.0,0.5,1.5,6.71939659118652,231.119995117188,21.8067417144775,0.0,0.0,0.0,4.6449236869812,0.0,20.3978710174561,0.0,72.0,512.030212402344,0.0,3.08827424049377,0.0,28.7212791442871,0.0,0.5,0.0,2.83909130096436,27.6435871124268,6.0,0.0,0.0,0.0,590.584045410156,1.94140303134918,3.1143274307251,0.0,0.0,0.0,793.209838867188,0.856304705142975,26.2201118469238,0.0,0.0,745.153259277344,0.0,0.0,6.37712240219116,0.0,545.465576171875,0.0,0.0,0.0,0.0,0.654698491096497,0.0,0.0,0.0,0.652071237564087,0.0,0.0,0.0,0.734403192996979,0.0,0.0,0.0,7.25409173965454,0.0,0.400000005960464,3.59281182289124,0.0,0.333333343267441,0.0,2.65711736679077,0.0,0.0500000007450581,0.0,0.0,1.6722936630249,0.0,0.0,0.0,0.0,1.00931572914124,0.0,0.0,0.0,0.0,0.0,0.667389750480652,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.263083457946777,0.0,0.0,0.266233772039413,0.0,0.0,0.0,5.36507940292358,-0.214691951870918,0.113099835813046,0.0,0.0,0.0,0.0,0.0,0.0,0.38452285528183,0.0,0.0,4.90689039230347,2.99156379699707,-0.391737699508667,,0.0,0.0316227748990059,0.0,0.0,0.0,2.87944531440735,0.0,3.5,0.226417884230614,0.0424264073371887,4.55764055252075,0.0,0.0,147.0,0.0,0.0,,0.0,0.0,0.0,0.0,354.0,0.0,0.0,,0.0680413842201233,0.0,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.5,21.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,3.0,11.5854215621948,0.0 +InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,5.03782272338867,0.0,2.0,1.0,1.33502495288849,4.45028877258301,179.070007324219,35.1737976074219,3.0,1.0,0.176776692271233,3.03234791755676,0.0,24.6407566070557,0.0,46.0,341.682891845703,0.0,1.24069023132324,0.0,34.3316535949707,0.0,0.0,0.0,0.901047587394714,22.4316387176514,1.0,0.0,0.0,0.0,340.519897460938,0.40824830532074,0.0,2.0,0.0,1.0,375.244720458984,0.0,22.2203903198242,1.5,0.0,310.168304443359,0.0,0.0,0.0,0.0,243.106704711914,0.0,0.0,0.0,0.0,0.504617691040039,0.0,0.0,0.0,0.386088639497757,0.0,0.0,0.0,0.272350877523422,0.0,0.0,0.0,7.6492862701416,0.0,0.553819298744202,3.57076072692871,0.0186432246118784,0.5,0.0,2.79270768165588,0.0,0.0,0.0,0.0,1.21125984191895,0.0,0.0,0.0,0.0,0.517270445823669,0.0,0.0,0.0,0.0,0.0,0.284269422292709,0.0,0.0,0.0,1.5,0.0,11.0,0.62253075838089,0.0,2.0,0.146458253264427,0.25,0.0,0.0,4.79289960861206,-0.606948912143707,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.545852959156036,0.400000005960464,0.0,4.45943164825439,2.12078189849854,-0.253500878810883,,0.0,0.0,0.0,0.0,0.0,1.92951393127441,0.0,4.44444465637207,-0.153742998838425,0.0,1.3216780424118,0.0,0.0,94.0,0.0,0.0,,0.0,1.0,0.0,0.0,168.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,8.90577697753906,0.0 +InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,0.0,8.69837760925293,0.0,0.0,1.0,0.970227897167206,7.4766640663147,990.02001953125,19.1344566345215,0.0,0.0,0.0,6.04701137542725,0.0,19.8306484222412,0.0,88.0,1192.95935058594,0.0,4.72607946395874,10.0,26.0517425537109,0.0,0.367711216211319,0.0,3.88240218162537,27.660737991333,1.0,0.0,0.0,0.0,1365.228515625,2.071697473526,0.0,1.0,0.0,0.0,1817.49609375,1.43432748317719,27.9931087493896,0.0,0.0,1875.41162109375,0.0,0.0,0.0,0.0,1727.71813964844,0.0,0.0,0.0,0.0,1.02157700061798,0.0,4.24264049530029,0.0,1.30304384231567,0.0,0.0,0.0,1.68163049221039,0.0,0.0,0.0,10.7063150405884,0.0,0.540930271148682,6.00955057144165,0.0,0.5,0.0,4.48704481124878,0.0,0.113993309438229,0.0,0.0,2.95353531837463,0.0,0.0,0.0,0.0,2.02678084373474,0.0,0.0,0.0,0.0,0.0,1.42042076587677,0.0,0.0,0.0,0.0,0.0,14.4099721908569,0.196146294474602,0.0,2.0,0.662008166313171,0.5,0.0,0.0,6.96320009231567,-0.131935000419617,0.376480937004089,3.47665739059448,0.0,0.0,0.0,0.0,0.0,0.079178974032402,2.55577230453491,0.0,5.16992521286011,2.47874140739441,-0.0480073280632496,,0.0,0.0641500279307365,0.0,0.0,0.0,3.66945195198059,0.0,3.75,0.00232276786118746,0.0370370373129845,5.67989349365234,0.0,0.0,231.0,0.0,0.0,,0.0,1.0,0.0,0.0,575.0,0.0,0.0,20.3099994659424,0.20412415266037,0.0,0.0,2.0,0.117851130664349,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,13.9952611923218,26.0,0.0,0.0,14.2708406448364,0.0,1.0,0.0,0.0,0.0,12.9578189849854,0.0 +InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.0,11.0585508346558,0.0,1.0,0.857142865657806,1.5705144405365,10.0502815246582,1610.06005859375,39.1094207763672,0.0,0.0,0.0,8.33642578125,0.0,31.7864189147949,0.0,120.0,1824.99157714844,0.0,7.12530994415283,4.0,49.5980377197266,0.0,0.367893666028976,0.0,5.19036340713501,48.5722770690918,1.0,0.0,0.0,0.0,2147.73315429688,3.22558522224426,0.25,0.0,1.0,0.0,3001.85205078125,2.25192809104919,46.444953918457,0.0,0.0,2868.939453125,0.0,1.0,0.0,0.0,2497.15112304688,0.0,1.0,0.0,0.0,2.31317949295044,0.0,6.71446418762207,0.0,3.3968391418457,0.0,0.0,0.0,3.8081693649292,0.0,0.0,0.0,14.6855134963989,0.0,0.988576531410217,9.33859729766846,0.0,0.461538463830948,0.0,7.71669626235962,0.0,0.241781085729599,0.0,0.0,6.12692928314209,0.0,0.0,0.0,0.0,4.58054256439209,0.0,0.0,0.0,0.0,0.0,3.05255317687988,0.0,0.0,0.0,0.0,0.0,17.8111991882324,0.384245842695236,0.0,1.0,1.60999727249146,0.0,0.0,0.0,7.92000007629395,-0.313186436891556,1.00985050201416,1.59977662563324,0.0,0.0,0.0,0.0,0.0,0.291895747184753,2.43554353713989,0.0912870913743973,5.52356195449829,3.59075164794922,-0.252695679664612,,0.0,0.349681824445724,0.0,0.0,0.0,6.22367143630981,0.0,4.15879011154175,0.118481002748013,0.375352025032043,8.03916931152344,0.0,0.0,478.0,0.0,0.0,,0.0,2.0,0.0785674229264259,0.0,1238.0,0.0,0.0,,0.433252096176147,0.0,0.0,2.0,0.63140082359314,0.0,0.0,0.0,13.0,0.0,3.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,8.24514579772949,35.0,0.0,0.0,14.9977378845215,0.0,1.0,0.0,0.0,5.0,16.3969764709473,0.0 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,,6.01974439620972,,,1.0,1.20511829853058,5.70230436325073,205.059997558594,16.8178520202637,,0.0,0.0,4.09772968292236,,15.5462341308594,,62.0,520.869018554688,,2.92551803588867,3.0,21.5420475006104,0.0,0.398974478244781,,2.08057975769043,21.4876613616943,,0.0,0.0,,590.211669921875,1.45856332778931,1.44224953651428,0.0,,,780.119567871094,0.481853455305099,18.0132789611816,0.0,,712.9287109375,,1.0,0.25,,442.694610595703,,,0.0,,0.642356038093567,0.0,1.65096366405487,,0.643627762794495,,0.0,0.0,0.635187149047852,,,,6.75947093963623,0.0,0.357958495616913,3.41554427146912,0.0,0.5,0.0,2.48500919342041,0.0,0.0604486875236034,,0.0,1.60023438930511,0.0,,0.0,,0.908044517040253,0.0,0.0,,,0.0,0.545857548713684,0.0,,0.0,0.0,,11.0769233703613,0.133698925375938,,1.0,0.23871710896492,0.0,0.0,0.0,4.48148155212402,0.0242672506719828,0.0595029816031456,1.14471423625946,,,0.0,,,-0.0137828672304749,1.5,0.0,4.70043992996216,2.49942326545715,-0.0253615994006395,,0.0,0.0240562614053488,,0.0,0.0,3.04623436927795,,2.72108840942383,-0.0885291174054146,0.0455728359520435,3.673011302948,0.0,0.0,123.0,,,,0.0,0.0,0.0,0.0,240.0,0.0,,91.6399993896484,0.0680413842201233,0.0,,3.0,0.146608799695969,0.0,,0.0,5.0,,0.0,,0.0,0.0,,,,1.0,,,,,1.65096366405487,18.0,,0.0,5.85380077362061,,,0.0,,0.0,10.0080718994141, +InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,0.0,13.1177234649658,0.0,1.0,0.875,1.50066709518433,11.202486038208,1507.07995605469,38.8905944824219,3.0,0.0,0.0,9.61874580383301,1.0,34.6886711120605,0.0,136.0,1587.32385253906,0.0,7.59929370880127,10.0,48.3285636901855,0.0,0.303155303001404,0.0,5.8189582824707,50.1582832336426,1.0,0.0,0.0,0.0,1825.17578125,3.78682804107666,0.0,0.0,0.0,0.0,2452.90087890625,2.50060105323792,45.8195114135742,0.908560276031494,0.0,2398.44848632812,0.0,3.0,0.142857149243355,0.0,2138.45581054688,0.0,0.0,0.0,0.0,1.18795454502106,0.0,3.24218940734863,0.0,1.43893468379974,0.0,0.0,0.0,1.52704727649689,0.0,0.0,0.0,15.5891370773315,0.0,0.623480618000031,8.44397068023682,0.0,0.466666668653488,0.0,5.87576866149902,0.0,0.0663807392120361,0.0,0.0,4.0167407989502,0.0,0.0,0.0,0.0,2.58465337753296,0.0,0.0,0.0,0.0,0.0,1.67517840862274,0.0,0.0,0.0,0.669432938098907,0.0,21.7027339935303,0.73579478263855,0.0,2.0,0.863944292068481,0.200000002980232,0.0,0.0,10.6837606430054,-0.445151776075363,0.441908895969391,2.77119731903076,0.0,0.0,0.0,0.0,0.0,0.0523038171231747,2.05043816566467,0.0333333350718021,5.75488758087158,3.73083829879761,0.137028053402901,,0.0,0.0858305022120476,0.0,0.0,0.0,5.7233247756958,0.0,5.75778532028198,-0.170764043927193,0.111655749380589,7.30600070953369,0.0,0.0,665.0,0.0,0.0,,0.0,1.0,0.117851130664349,0.0,2067.0,0.0,0.0,,0.318041384220123,0.0,0.0,5.0,0.441747069358826,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,12.3567848205566,40.0,2.0,0.0,16.3070964813232,2.0,1.0,0.0,0.0,1.0,19.2254047393799,0.0 +InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.0,10.6284465789795,0.0,1.0,0.800000011920929,2.72697305679321,10.2648763656616,790.109985351562,39.3967247009277,0.0,0.0,0.288675129413605,6.90275955200195,0.0,29.7418823242188,0.0,112.0,1184.12048339844,0.0,5.49538612365723,2.0,45.4100112915039,0.0,0.851455628871918,0.0,4.86656904220581,47.4729919433594,4.0,0.0,0.144337564706802,3.0,1376.68359375,3.78215932846069,1.44224953651428,0.0,0.0,0.0,1908.01538085938,2.03072142601013,56.1204414367676,0.0,0.0,2167.85717773438,0.0,5.0,0.908560276031494,0.0,2153.13745117188,0.0,0.0,0.0,0.0,1.13761103153229,0.0,3.53277564048767,0.0,1.60648703575134,0.0,0.0,1.63299322128296,2.05003142356873,0.0,0.0,0.0,12.7255487442017,0.0,0.588813781738281,7.01411056518555,0.0134987309575081,0.444444447755814,0.0,4.92907810211182,0.0,0.114049226045609,0.0,0.0,3.12361669540405,0.0,0.0,0.0,0.0,2.28157877922058,0.0,0.0,0.0,0.0,0.00449957698583603,1.5752956867218,1.0,0.0,0.0,0.0,0.0,21.043478012085,0.544643223285675,0.0,1.0,0.927684962749481,0.0,0.0,0.0,8.90909099578857,-0.18773090839386,0.411104530096054,1.78549027442932,0.0,0.0,0.0,0.0,0.0,-0.0354810021817684,0.777652323246002,0.0,5.52356195449829,4.56718683242798,0.165213361382484,,0.125,0.020833333954215,0.0,0.0,0.0,6.19432258605957,0.0,5.5,-0.086608499288559,0.0383675172924995,9.86476612091064,0.0,0.0,309.0,0.0,0.0,,0.0,0.0,0.0,0.0,1082.0,0.0,0.0,94.879997253418,0.0555555559694767,0.0,0.0,4.0,0.124002821743488,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,4.84461307525635,37.0,0.0,0.0,8.86262512207031,0.0,1.0,1.37001347541809,0.0,4.0,17.7840919494629,0.0 +InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,4.19837713241577,0.0,0.0,0.666666686534882,0.760079681873322,3.87279200553894,217.029998779297,10.4944448471069,0.0,0.0,0.0,2.86036610603333,0.0,9.66446208953857,0.0,42.0,417.245635986328,0.0,1.81676292419434,3.0,13.3289251327515,0.0,0.16666667163372,0.0,1.33160018920898,11.8823909759521,0.0,0.0,0.0,0.0,452.955139160156,0.504473328590393,0.0,0.0,0.0,0.0,567.394409179688,0.0680413842201233,5.02445030212402,0.0,0.0,430.126800537109,0.0,0.0,0.0,0.0,150.62841796875,0.0,1.0,0.0,0.0,0.342518478631973,0.0,1.65096366405487,0.0,0.306271016597748,0.0,0.0,0.0,0.298112750053406,0.0,0.0,0.0,4.83396482467651,0.0,0.244108095765114,2.53899097442627,0.0,0.400000005960464,0.25,1.81825315952301,0.0,0.0215165745466948,0.0,0.0,1.05158722400665,0.0,0.0,0.0,0.0,0.572996973991394,0.0,2.0,0.0,0.0,0.0,0.32458508014679,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.140576645731926,0.0,0.0,0.0909610167145729,0.0,0.0,0.0,2.72222232818604,-0.027377100661397,0.00621129991486669,0.0,0.0,0.0,0.0,0.0,0.0,-0.0404568575322628,0.0,0.0,4.16992521286011,1.47827804088593,-0.00325649743899703,,0.0,0.0240562614053488,0.0,0.0,0.0,1.55802857875824,0.0,1.70414197444916,-0.0288540609180927,0.0385360643267632,2.07593297958374,0.0,0.0,67.0,0.0,0.0,,0.0,0.0,0.0,0.0,84.0,0.0,0.0,72.2699966430664,0.0680413842201233,0.0,0.0,3.0,0.20412415266037,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,10.0,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0,0.0,6.85337114334106,0.0 +InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.0,7.09222412109375,0.0,2.0,0.75,1.27157127857208,6.71815967559814,231.050003051758,32.3344345092773,0.0,0.0,0.0,5.21746969223022,0.0,20.9000301361084,0.0,78.0,1003.21527099609,0.0,4.60364437103271,4.0,32.7441596984863,0.0,0.303080826997757,0.0,3.54362607002258,36.2423324584961,1.0,0.0,0.0,0.0,1179.29602050781,2.18626070022583,0.5,1.0,0.0,0.0,1657.2158203125,1.60719788074493,37.762939453125,0.0,0.0,1635.85534667969,0.0,1.0,0.0,0.0,1195.46789550781,0.0,1.0,0.0,0.0,1.02386450767517,0.0,7.03056669235229,0.0,1.37711954116821,0.0,0.0,0.0,1.59996509552002,0.0,0.0,0.0,8.87986373901367,0.0,0.600024223327637,4.82013893127441,0.0,0.428571432828903,0.0,3.79642915725708,0.0,0.0849360674619675,0.0,0.0,2.50419282913208,2.0,0.0,0.0,0.0,1.75336956977844,0.0,0.0,0.0,0.0,0.0,1.15106785297394,0.0,0.0,0.0,0.0,0.0,11.484375,0.351704865694046,0.0,0.0,0.612984657287598,0.0,0.0,0.0,4.47258996963501,-0.120316907763481,0.373950779438019,0.0,0.0,0.0,0.0,0.0,0.0,-0.022724574431777,0.0,0.0,4.90689039230347,2.62310361862183,-0.166245371103287,,0.0,0.0394672341644764,0.0,0.0,0.0,4.58098888397217,0.0,2.24000000953674,0.231123596429825,0.0965886190533638,6.3558669090271,0.0,0.0,169.0,0.0,0.0,,0.0,1.0,0.0,0.0,334.0,0.0,0.0,50.189998626709,0.12359693646431,0.0,0.0,3.0,0.321635603904724,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.40685200691223,24.0,0.0,0.0,10.3580589294434,1.0,0.0,0.0,0.0,0.0,10.9996356964111,0.0 +InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,0.0,10.1587028503418,0.0,0.0,0.875,2.48138046264648,9.52166557312012,2563.03002929688,24.3234062194824,2.0,3.0,0.25,5.57994174957275,0.0,22.6604595184326,0.0,96.0,1209.50207519531,0.0,3.77066683769226,0.0,30.0991134643555,0.0,0.0,0.0,1.82325112819672,25.3283672332764,1.0,0.0,0.0,0.0,1262.01391601562,1.63641583919525,0.0,1.0,0.0,0.0,1494.00817871094,0.734201729297638,25.3246440887451,0.40824830532074,0.0,1338.05395507812,0.0,6.0,0.0,0.0,1264.48999023438,0.0,0.0,0.0,0.0,1.66695773601532,0.0,1.57367265224457,0.0,1.53779053688049,0.0,0.0,0.508132755756378,0.939179301261902,0.0,0.0,0.0,15.439923286438,0.0,1.58550930023193,8.26603126525879,0.144337564706802,0.466666668653488,0.0,6.97328424453735,0.0,0.0,0.0,0.0,3.64492082595825,0.0,0.0,0.0,0.0,2.08273434638977,0.0,0.0,0.0,0.0,0.0,1.06205248832703,1.0,0.0,0.0,0.0833333358168602,0.0,22.0,0.437928080558777,0.0,7.0,0.934358060359955,2.83274626731873,0.0,0.0,11.5226335525513,-0.264170497655869,0.353515654802322,9.20641326904297,0.0,0.0,0.0,0.0,0.0,0.0441020168364048,5.29394674301147,0.0,5.45943164825439,2.8051815032959,0.0228212457150221,,1.76868712902069,0.0,0.0,0.0,0.0,3.30327105522156,0.0,13.1944446563721,-0.031683687120676,0.0,2.23771119117737,0.0,0.0,486.0,0.0,0.0,,0.0,2.0,0.0,0.0,1414.0,0.0,0.0,35.5299987792969,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,5.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,7.21301317214966,24.0,0.0,0.0,7.7428503036499,0.0,0.0,1.84445309638977,0.0,4.0,17.1733627319336,0.0 +InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.0,6.93265295028687,0.0,0.0,0.75,0.666666686534882,6.08063745498657,302.040008544922,21.2077178955078,0.0,0.0,0.0,5.34399080276489,0.0,20.3366813659668,0.0,76.0,942.926696777344,0.0,4.59271669387817,6.0,27.4727191925049,0.0,0.16666667163372,1.0,3.23723077774048,20.3868732452393,0.0,0.0,0.0,0.0,1100.95739746094,2.26744174957275,0.0,0.0,0.0,0.0,1514.82629394531,1.57757937908173,19.2240390777588,0.0,0.0,1133.76025390625,0.0,2.0,0.0,0.0,938.746154785156,0.0,0.0,0.0,0.0,0.546643912792206,0.0,3.30192732810974,0.0,0.791548907756805,0.0,0.0,0.0,0.747368335723877,0.0,0.0,0.0,8.03048706054688,0.0,0.243649169802666,5.15647172927856,0.0,0.428571432828903,0.0,3.62829732894897,0.0,0.0295766107738018,0.0,0.0,2.58232569694519,2.0,0.0,0.0,0.0,1.87438797950745,0.0,0.0,0.0,0.0,0.0,1.00992166996002,0.0,0.0,0.0,0.0,0.0,9.2421875,0.221294462680817,0.0,0.0,0.572900295257568,0.0,0.0,0.0,3.86776852607727,-0.142238110303879,0.354048550128937,0.0,0.0,0.0,0.0,0.0,0.0,-0.0147510850802064,0.0,0.116287089884281,4.80735492706299,1.79911375045776,0.0740155726671219,,0.0,0.114788837730885,0.0,0.0,0.0,2.91918921470642,0.0,1.75999999046326,-0.0287579540163279,0.117910832166672,3.5646960735321,0.0,0.0,177.0,0.0,0.0,,0.0,0.0,0.240562617778778,0.0,293.0,0.0,0.0,,0.358304977416992,0.0,0.0,2.0,0.537174642086029,0.0,0.0,1.14471423625946,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.68483638763428,17.0,2.0,0.0,8.68047523498535,3.0,0.0,0.0,0.0,0.0,9.38046932220459,0.0 +InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,0.0,8.1850700378418,0.0,0.0,0.800000011920929,0.833333313465118,6.62176561355591,689.070007324219,21.592321395874,1.0,0.0,0.0,4.98015975952148,0.0,19.9338550567627,0.0,76.0,775.865539550781,0.0,3.63474225997925,3.0,24.9300384521484,0.0,0.25,0.0,3.00026297569275,26.5386943817139,2.0,0.0,0.0,0.0,862.949523925781,2.12685418128967,0.890898704528809,0.0,0.0,0.0,1093.81860351562,1.35029375553131,23.7087574005127,0.868474066257477,0.0,1106.29382324219,0.0,4.0,0.0,0.0,916.787536621094,0.0,2.0,0.0,0.0,0.482632219791412,0.0,1.65096366405487,0.0,0.582626938819885,0.0,0.0,0.0,0.633457720279694,0.0,0.0,0.0,9.12686347961426,0.0,0.242897748947144,5.05559730529785,0.0,0.444444447755814,0.0,3.16002416610718,0.0,0.0294329449534416,0.0,0.0,1.95212042331696,0.0,0.0,0.0,0.0,1.23621702194214,0.0,0.0,0.0,0.0,0.0,0.820564091205597,0.0,0.0,0.0,0.0,0.0,15.0588235855103,0.49668949842453,0.0,0.0,0.435204148292542,0.0,0.0,0.0,8.16326522827148,-0.148325145244598,0.221346363425255,0.0,0.0,0.0,0.0,0.0,0.0,-0.222518816590309,0.0,0.0,5.08746290206909,1.93999695777893,0.211797297000885,,0.0,0.0240562614053488,0.0,0.0,0.0,2.45438528060913,0.0,5.01760005950928,-0.118028365075588,0.0326073467731476,3.31736469268799,0.0,0.0,233.0,0.0,0.0,,0.0,0.0,0.0,0.0,556.0,0.0,0.0,107.540000915527,0.0680413842201233,0.0,0.0,3.0,0.135508760809898,0.0,0.0,0.0,6.0,1.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.00548505783081,22.0,0.0,0.0,8.56995296478271,0.0,0.0,0.0,0.0,4.0,12.6733617782593,0.0 +InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,0.0,11.4498138427734,0.0,0.0,1.0,3.19125032424927,11.3352613449097,1081.09997558594,46.6746520996094,0.0,0.0,0.288675129413605,7.78815793991089,0.0,35.5846214294434,0.0,124.0,1743.94201660156,0.0,6.19296550750732,0.0,55.6983947753906,0.0,0.822137475013733,0.0,5.5895562171936,59.3024444580078,2.0,0.0,0.117851130664349,5.0,2043.37536621094,4.26201963424683,0.16666667163372,2.0,2.0,0.0,2912.5986328125,2.69234395027161,78.2380828857422,0.0,0.0,3431.77954101562,0.0,4.0,0.0,0.0,3610.36108398438,0.0,0.0,0.0,0.0,1.84358870983124,0.0,15.1628198623657,0.0,2.78801798820496,0.0,0.0,2.9691801071167,3.97697925567627,0.0,0.0,0.0,15.4648294448853,0.0,1.16746771335602,9.48825645446777,0.0134987309575081,0.5,0.0,7.01187181472778,0.0,0.169986292719841,0.0,0.0,4.34520292282104,0.0,0.0,0.0,0.0,3.13783168792725,0.0,0.0,0.0,0.0,0.00301840808242559,2.4225537776947,1.0,0.0,0.0,0.0,0.0,23.0400009155273,0.823087930679321,0.0,4.0,1.64914071559906,1.03291809558868,0.0,0.0,9.27392292022705,-0.370503008365631,0.941136837005615,1.26491105556488,0.0,0.0,0.0,0.0,0.0,-0.0247925110161304,8.76601886749268,0.0,5.64385604858398,5.19197750091553,0.205460876226425,,0.671378374099731,0.0139754246920347,0.0,0.0,0.0,8.1011791229248,0.0,5.48960304260254,-0.190164968371391,0.03891396895051,13.5869464874268,0.0,0.0,315.0,0.0,0.0,,0.0,2.0,0.0,0.0,1278.0,0.0,0.0,,0.0453609228134155,0.0,0.0,5.0,0.133322894573212,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,43.0,0.0,0.0,4.05879878997803,1.0,0.0,0.25,0.0,1.0,19.5245800018311,0.0 +InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,0.0,6.50290775299072,0.0,3.0,1.0,1.28202176094055,6.1345329284668,179.059997558594,39.4616661071777,1.0,0.0,0.0,4.30905485153198,0.0,21.1835803985596,0.0,66.0,836.866333007812,0.0,2.90312910079956,2.0,33.1453514099121,0.0,0.284517794847488,0.0,2.36031723022461,42.568286895752,1.0,0.0,0.0,0.0,937.42529296875,1.38072717189789,0.5,1.0,0.0,0.0,1227.66320800781,0.611921787261963,32.4479637145996,0.666666686534882,0.0,1117.76635742188,0.0,1.0,0.0,0.0,712.489624023438,0.0,1.0,0.0,0.0,1.16525530815125,0.0,3.87917613983154,0.0,1.13314759731293,0.0,0.0,0.0,1.51129293441772,0.0,0.0,0.0,9.02719783782959,0.0,0.614465534687042,4.62962436676025,0.0,0.5,0.0,3.60075283050537,0.0,0.145718693733215,0.0,0.0,2.34347581863403,0.0,0.0,0.0,0.0,1.34579718112946,0.0,0.0,0.0,0.0,0.0,0.911625981330872,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.533700227737427,0.0,0.0,0.406637728214264,0.0,0.0,0.0,5.18559551239014,-0.183720529079437,0.13314488530159,0.0,0.0,0.0,0.0,0.0,0.0,-0.231979578733444,0.0,0.0,4.80735492706299,2.33358860015869,0.197733610868454,,0.0,0.020833333954215,0.0,0.0,0.0,2.55570721626282,0.0,3.59183669090271,-0.016570046544075,0.0793735086917877,3.85326457023621,0.0,0.0,168.0,0.0,0.0,,0.0,1.0,0.0,0.0,318.0,0.0,0.0,46.5299987792969,0.0555555559694767,0.0,0.0,4.0,0.205950379371643,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.908560276031494,18.0,0.0,0.0,7.42111539840698,0.0,0.0,0.0,0.0,1.0,10.7151784896851,0.0 +InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0,6.96923446655273,0.0,1.0,1.0,1.51341998577118,6.80342769622803,879.059997558594,24.5126934051514,0.0,0.0,0.0,3.74754691123962,0.0,18.6135902404785,0.0,70.0,905.2041015625,0.0,3.61638426780701,0.0,28.0692024230957,0.0,0.0,0.0,2.24336266517639,22.7315120697021,0.0,0.0,0.0,0.0,991.804870605469,1.91054344177246,0.0,0.0,0.0,0.0,1260.39147949219,0.716638624668121,27.7362632751465,0.0,0.0,1138.63293457031,0.0,4.0,0.0,0.0,1047.705078125,0.0,0.0,0.0,0.0,0.606863439083099,0.0,3.39504766464233,0.0,0.843474149703979,0.0,0.0,0.0,0.767728567123413,0.0,0.0,0.0,10.2603712081909,0.0,0.791864573955536,5.5050163269043,0.0,0.5,0.0,4.35557508468628,0.0,0.0,0.0,0.0,1.75650143623352,0.0,0.0,0.0,0.0,1.32265496253967,0.0,0.0,0.0,0.0,0.0,0.715730845928192,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.357147037982941,0.0,4.0,0.528456151485443,1.19055080413818,0.0,0.0,5.91499996185303,-0.330898225307465,0.155965015292168,0.0,0.0,0.0,0.0,0.0,0.0,0.350153028964996,5.71476173400879,0.0,4.90689039230347,1.51184463500977,-0.387172669172287,,0.0,0.0180421955883503,0.0,0.0,0.0,2.84965133666992,0.0,5.03999996185303,0.27184471487999,0.0365953594446182,3.07304763793945,0.0,0.0,181.0,0.0,0.0,,0.0,2.0,0.0,0.0,386.0,0.0,0.0,,0.0680413842201233,0.0,0.0,0.0,0.164266422390938,0.0,0.0,4.0612621307373,2.0,3.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.4222850799561,0.0 +InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,6.69961881637573,0.0,0.0,1.0,1.13090085983276,5.62237358093262,659.039978027344,32.6803894042969,1.0,0.0,0.176776692271233,4.21332597732544,0.0,31.7858638763428,0.0,64.0,1015.64862060547,0.0,3.11491703987122,5.0,41.3203964233398,0.0,0.0,0.0,2.0809338092804,34.0891990661621,0.0,0.0,0.0,0.0,1125.796875,0.985598564147949,0.0,0.0,1.0,1.0,1407.27368164062,0.594861328601837,27.1707897186279,0.0,0.0,1269.15893554688,0.0,4.0,0.0,0.0,1019.22009277344,1.0,0.0,0.0,0.0,5.49251508712769,0.0,0.0,0.0,7.34266519546509,0.0,0.0,0.0,6.21160078048706,0.0,0.0,0.0,11.0003433227539,0.0,3.39741611480713,9.00868606567383,0.580947518348694,0.5,0.0,10.2958879470825,0.0,0.0,0.0,0.0,8.20757389068604,0.0,0.0,0.0,0.0,5.65989065170288,0.0,0.0,0.0,0.0,0.0,3.38220000267029,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.158335566520691,0.0,2.0,1.82041966915131,0.200000002980232,0.0,0.0,5.77777767181396,-0.0874686762690544,1.00565886497498,3.10698246955872,0.0,0.0,0.0,0.0,0.0,0.021433224901557,0.447213590145111,0.0,4.80735492706299,1.93680453300476,-0.0211861170828342,,0.0,0.0320750139653683,0.0,0.0,0.0,2.85430860519409,0.0,3.96000003814697,0.00161043833941221,0.039283711463213,2.7887110710144,0.0,0.0,170.0,0.0,0.0,,0.0,0.0,0.0,0.0,316.0,0.0,0.0,76.4300003051758,0.102062076330185,0.0,0.0,1.0,0.0721687823534012,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.15874099731445,17.0,0.0,0.0,3.44160127639771,0.0,0.0,0.0,0.0,2.0,10.4413108825684,0.0 +InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,3.78769373893738,0.0,0.0,0.666666686534882,0.577350258827209,3.3650438785553,169.020004272461,9.13445663452148,0.0,0.0,0.0,2.30453038215637,0.0,8.49827766418457,0.0,36.0,339.597503662109,0.0,1.4267463684082,4.0,10.9965543746948,0.0,0.0,0.0,1.30473780632019,7.99655437469482,0.0,0.0,0.0,0.0,360.166748046875,0.333333343267441,0.0,0.0,0.0,0.0,425.971496582031,0.0,2.49827718734741,0.0,0.0,281.844970703125,0.0,0.0,0.0,0.0,71.7566528320312,0.0,1.0,0.0,0.0,0.197177410125732,0.0,0.333333343267441,0.0,0.155508920550346,0.0,0.0,0.0,0.163530826568604,0.0,0.0,0.0,4.33396482467651,0.0,0.17076064646244,2.33364915847778,0.0,0.400000005960464,0.0,1.5915322303772,0.0,0.0,0.0,0.0,0.893088161945343,0.0,0.0,0.0,0.0,0.474321842193604,0.0,1.0,0.0,0.0,0.0,0.308288514614105,0.0,0.0,0.0,0.0,0.0,6.125,0.102899387478828,0.0,0.0,0.0569202154874802,0.0,0.0,0.0,2.51999998092651,-0.0301777310669422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.0066748782992363,0.0,0.0,4.0,0.816496610641479,-0.00360225094482303,,0.0,0.0277777779847383,0.0,0.0,0.0,0.760079681873322,0.0,1.79999995231628,-0.0408786088228226,0.0284601077437401,1.13807117938995,0.0,0.0,58.0,0.0,0.0,,0.0,0.0,0.0,0.0,62.0,0.0,0.0,46.25,0.0833333358168602,0.0,0.0,2.0,0.16666667163372,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,7.0,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0,0.0,5.98312759399414,0.0 +InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.0,10.16823387146,0.0,0.0,0.833333313465118,1.10490465164185,8.50371170043945,1180.06994628906,24.7633590698242,1.0,0.0,0.0,6.93421602249146,1.0,24.8240356445312,0.0,102.0,1187.54809570312,0.0,5.66351318359375,4.0,34.2592124938965,0.0,0.247525274753571,0.0,4.46563529968262,34.4853324890137,0.0,0.0,0.0,0.0,1368.10009765625,3.27417540550232,0.16666667163372,0.0,0.0,0.0,1875.81811523438,2.29967975616455,36.3665313720703,0.577350258827209,0.0,1862.04187011719,0.0,2.0,0.0,0.0,1730.94567871094,0.0,2.0,0.0,0.0,0.690880596637726,0.0,4.17979383468628,0.0,0.969801187515259,0.0,0.0,0.0,1.08270239830017,0.0,0.0,0.0,12.0222511291504,0.0,0.315268695354462,6.69912528991699,0.0,0.454545468091965,0.0,4.36970376968384,0.0,0.0551647767424583,0.0,0.0,2.88619589805603,2.0,0.0,0.0,0.0,1.82451009750366,0.0,0.0,0.0,0.0,0.0,1.15252065658569,0.0,0.0,0.0,0.0,0.0,17.3553714752197,0.583032608032227,0.0,2.0,0.64755767583847,0.0909090936183929,0.0,0.0,8.58501815795898,-0.584334313869476,0.374658435583115,2.31448364257812,0.0,0.0,0.0,0.0,0.0,0.59386932849884,1.78482556343079,0.025000000372529,5.39231729507446,2.64256739616394,-0.55213874578476,,0.0,0.0803256332874298,0.0,0.0,0.0,4.56873512268066,0.0,4.48753452301025,0.476005554199219,0.0995495840907097,6.4831428527832,0.0,0.0,360.0,0.0,0.0,,0.0,2.0,0.0785674229264259,0.0,944.0,0.0,0.0,,0.295360922813416,0.0,0.0,1.0,0.509192645549774,0.0,0.0,0.944940805435181,8.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.97891187667847,30.0,2.0,0.0,9.36579990386963,2.0,0.0,0.0,0.0,3.0,15.2422761917114,0.0 +InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,0.0,14.2056159973145,0.0,2.0,0.875,2.45419096946716,13.2317790985107,1246.07995605469,268.971740722656,0.0,0.0,0.0,10.968523979187,0.0,56.198055267334,0.0,156.0,2923.73510742188,0.0,8.81335258483887,8.0,94.2851104736328,0.0,0.648548364639282,0.0,7.25026226043701,115.252990722656,1.0,1.0,0.0,0.0,3390.27392578125,4.27510929107666,0.25,1.0,0.0,0.0,4695.83251953125,2.86817073822021,211.303253173828,0.0,0.0,4906.7021484375,0.0,1.0,0.0,2.0,4270.23974609375,0.0,1.0,1.0,0.0,3.00793099403381,0.0,16.0930500030518,0.0,4.55041551589966,0.0,0.0,0.0,5.61816167831421,0.0,0.0,0.0,21.3375396728516,0.0,1.78852033615112,11.5674877166748,0.0,0.466666668653488,0.0,9.79166793823242,0.0,0.25381126999855,0.0,0.142857149243355,6.53256034851074,0.0,0.0,0.0,0.0,5.21079063415527,0.0,0.0,0.0,0.0,0.0,3.13977861404419,0.0,0.0,0.0,0.0,0.0,24.638671875,0.452696859836578,0.0,1.0,1.79381608963013,0.0,0.0,0.0,10.7448015213013,-0.129112735390663,0.836691796779633,1.74820065498352,0.0,0.0,0.0,0.0,0.0,0.00613530445843935,2.92665958404541,0.0,5.90689039230347,5.61352157592773,-0.140680804848671,,0.0,0.0694444477558136,0.0,0.0,0.0,8.47328948974609,0.0,5.88000011444092,0.0179626364260912,0.239813357591629,12.9008884429932,0.0,0.0,730.0,0.0,1.0,,0.0,1.0,0.0,0.0,2601.0,0.0,0.0,73.120002746582,0.194444447755814,0.0,0.0,10.0,0.512657344341278,0.0,0.0,0.0,14.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,7.36047554016113,51.0,0.0,0.0,25.0875625610352,0.0,0.0,0.0,0.0,0.0,21.9992713928223,0.0 +InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,0.0,14.0230941772461,0.0,1.0,1.0,3.24673223495483,13.5483522415161,1066.11999511719,48.0001564025879,3.0,0.0,0.288675129413605,9.75496673583984,0.0,38.6269454956055,0.0,150.0,1492.07922363281,0.0,7.43822765350342,6.0,60.7958450317383,0.0,0.838727176189423,0.0,5.98611402511597,63.0229530334473,4.0,0.0,0.144337564706802,3.0,1724.41589355469,3.86503672599792,1.19526600837708,2.0,0.0,0.0,2355.9091796875,2.7624499797821,60.5966949462891,2.51648926734924,0.0,2448.91479492188,0.0,4.0,0.0,0.0,2200.4296875,0.0,0.0,0.0,0.0,1.33146333694458,0.0,7.40534687042236,0.0,1.50493860244751,0.0,0.0,1.52960360050201,1.65050780773163,0.0,0.0,0.0,15.9510536193848,0.0,0.782682538032532,8.56147193908691,0.0134987309575081,0.5,0.0,5.96944141387939,0.0,0.115710437297821,0.0,0.0,3.79345273971558,0.0,0.0,0.0,0.0,2.41224527359009,0.0,0.0,0.0,0.0,0.00449957698583603,1.51451098918915,1.0,0.0,0.0,0.608220219612122,0.0,26.2539024353027,1.10996675491333,0.0,1.0,0.757214725017548,0.0,0.0,0.0,11.7438020706177,-0.531631350517273,0.423099100589752,1.14099156856537,0.0,0.0,0.0,0.0,0.0,0.0219180695712566,1.00009059906006,0.0,5.90689039230347,5.52587032318115,0.190656736493111,,0.0666666701436043,0.0481125228106976,0.0,0.0,0.0,7.19236278533936,0.0,7.82840251922607,-0.642768204212189,0.0817336365580559,9.98253154754639,0.0,0.0,737.0,0.0,0.0,,0.0,2.0,0.0,0.0,2719.0,0.0,0.0,107.650001525879,0.136082768440247,0.0,0.0,6.0,0.276854544878006,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,5.83003234863281,46.0,0.0,0.0,17.3613338470459,0.0,0.0,1.48112416267395,0.0,2.0,22.4743270874023,0.0 +InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0,4.99901866912842,0.0,4.0,0.666666686534882,1.7990380525589,5.33472633361816,86.0500030517578,42.2110023498535,0.0,0.0,0.288675129413605,3.16114091873169,0.0,19.1393203735352,0.0,54.0,804.498657226562,0.0,2.22068309783936,3.0,49.8860397338867,0.0,0.433012694120407,0.0,1.76329302787781,30.2516899108887,0.0,0.0,0.144337564706802,0.0,897.134826660156,0.662478983402252,0.0,0.0,0.0,0.0,1164.98779296875,0.426776707172394,24.613899230957,0.0,0.0,922.461059570312,0.0,2.0,0.0,0.0,591.478454589844,0.0,0.0,0.0,0.0,1.43480038642883,0.0,0.5,0.0,1.4123170375824,0.0,0.0,1.15470051765442,1.61534452438354,0.0,0.0,0.0,8.2148380279541,0.0,1.90415191650391,4.20901727676392,0.364465743303299,0.400000005960464,0.0,4.51179122924805,0.0,0.248977497220039,0.0,0.0,1.79692077636719,0.0,0.0,0.0,0.0,1.04569065570831,0.0,0.0,0.0,0.0,0.0941046476364136,0.757674813270569,1.0,0.0,0.0,0.0,0.0,9.09090900421143,0.23510205745697,0.0,0.0,0.24280709028244,0.0,0.0,0.0,3.1640625,-0.136930301785469,0.165980935096741,0.0,0.0,0.0,0.0,0.0,0.0,-0.019929226487875,0.0,0.0,4.45943164825439,2.21394371986389,0.102000117301941,,0.0,0.0215165745466948,0.0,0.0,0.0,2.48772692680359,0.0,2.5,-0.0972896292805672,0.035155788064003,3.2981743812561,0.0,0.0,89.0,0.0,0.0,,0.0,0.0,0.0,0.0,148.0,0.0,0.0,,0.0833333358168602,0.0,0.0,2.0,0.125,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,13.0,0.0,0.0,3.30192732810974,1.0,0.0,1.04004192352295,0.0,0.0,8.48312759399414,0.0 +InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,0.0,9.43395805358887,0.0,0.0,1.0,1.35748136043549,8.05078029632568,1301.05004882812,23.4578647613525,2.0,0.0,0.0,6.62723159790039,0.0,22.4911079406738,0.0,94.0,1216.58874511719,0.0,5.11328125,3.0,30.4872283935547,0.0,0.472972095012665,0.0,3.59598755836487,36.760066986084,2.0,0.0,0.0,0.0,1395.40124511719,2.13680672645569,0.200000002980232,2.0,0.0,0.0,1912.32104492188,1.07108044624329,38.1515693664551,1.09204828739166,0.0,2129.93041992188,0.0,4.0,0.0,0.0,2010.90954589844,0.0,0.0,0.0,0.0,1.35819792747498,0.0,6.67872285842896,0.0,2.019127368927,0.0,0.0,0.0,2.47780919075012,0.0,0.0,0.0,12.5967149734497,0.0,0.65088826417923,6.38655233383179,0.0,0.5,0.0,4.63630247116089,0.0,0.153112486004829,0.0,0.0,3.14649605751038,0.0,0.0,0.0,0.0,2.18896913528442,0.0,0.0,0.0,0.0,0.0,1.27129185199738,0.0,0.0,0.0,0.16666667163372,0.0,18.0499992370605,0.681960821151733,0.0,5.0,0.611510455608368,1.71250033378601,0.0,0.0,8.44444465637207,-0.413653641939163,0.249587744474411,4.37438154220581,0.0,0.0,0.0,0.0,0.0,-0.0511464811861515,8.94667816162109,0.0,5.32192802429199,3.47563576698303,0.390430182218552,,0.0,0.0240562614053488,0.0,0.0,0.0,5.68105602264404,0.0,4.4963264465332,-0.373253405094147,0.0588708110153675,8.44493675231934,0.0,0.0,244.0,0.0,0.0,,0.0,2.0,0.0,0.0,754.0,0.0,0.0,55.8400001525879,0.0680413842201233,0.0,0.0,3.0,0.175366476178169,0.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.31898379325867,32.0,0.0,0.0,8.05601978302002,0.0,1.0,0.0,0.0,1.0,15.2840929031372,0.0 +InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,8.41483306884766,0.0,3.0,0.800000011920929,1.80055010318756,7.67812013626099,535.090026855469,55.5998229980469,3.0,0.0,0.176776692271233,5.65634155273438,0.0,38.3745613098145,0.0,86.0,1106.89392089844,0.0,4.40707874298096,1.0,53.8121948242188,0.0,0.284517794847488,0.0,3.02868127822876,63.9124336242676,0.0,0.0,0.0,0.0,1246.5859375,1.80924606323242,0.0,0.0,0.0,1.0,1668.18408203125,1.007479429245,60.8240852355957,0.0,0.0,1652.80627441406,0.0,6.0,0.0,0.0,1389.486328125,1.0,0.0,0.0,0.0,2.22813415527344,0.0,3.30192732810974,0.0,3.04332137107849,0.0,0.0,0.0,3.2469265460968,0.0,0.0,0.0,13.6315879821777,0.0,1.41261446475983,8.70742702484131,0.111803397536278,0.444444447755814,0.0,7.02948188781738,0.0,0.112873218953609,0.0,0.0,4.97243309020996,0.0,0.0,0.0,0.0,3.59452939033508,0.0,0.0,0.0,0.0,0.0,1.83714950084686,0.0,0.0,0.0,1.5,0.0,16.0555553436279,0.628862202167511,0.0,2.0,1.00972270965576,0.16666667163372,0.0,0.0,6.96320009231567,-0.456081628799438,0.558323085308075,1.83426427841187,0.0,0.0,0.0,0.0,0.0,0.32477480173111,1.24957597255707,0.0,5.16992521286011,3.35823965072632,-0.257371574640274,,0.0,0.0161374304443598,0.0,0.0,0.0,4.78171539306641,0.0,4.56599283218384,0.0186040233820677,0.0614824593067169,6.22201204299927,0.0,0.0,247.0,0.0,0.0,,0.0,0.0,0.0,0.0,612.0,0.0,0.0,82.4800033569336,0.0555555559694767,0.0,0.0,4.0,0.205950379371643,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.57235711812973,26.0,0.0,0.0,3.48040437698364,1.0,0.0,0.0,0.0,2.0,13.7591485977173,0.0 +InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.0,4.19837713241577,0.0,0.0,0.666666686534882,0.760079681873322,3.87279200553894,289.010009765625,9.77446937561035,0.0,0.0,0.0,2.86036610603333,0.0,9.33209228515625,0.0,42.0,441.837127685547,0.0,1.81676292419434,3.0,12.6641836166382,0.0,0.16666667163372,0.0,1.33160018920898,10.6641836166382,0.0,0.0,0.0,0.0,477.986541748047,0.504473328590393,0.0,0.0,0.0,0.0,601.582214355469,0.0680413842201233,4.66418409347534,0.0,0.0,459.842041015625,0.0,2.0,0.0,0.0,155.813430786133,0.0,1.0,0.0,0.0,0.69114488363266,0.0,1.65096366405487,0.0,0.549603521823883,0.0,0.0,0.0,0.577073276042938,0.0,0.0,0.0,5.67926454544067,0.0,0.363210737705231,2.96164059638977,0.0,0.400000005960464,0.0,2.26856184005737,0.0,0.0833333358168602,0.0,0.0,1.49049186706543,0.0,0.0,0.0,0.0,0.725598752498627,0.0,0.0,0.0,0.0,0.0,0.430706411600113,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.0754443556070328,0.0,2.0,0.136375516653061,0.333333343267441,0.0,0.0,2.72222232818604,-0.0237409435212612,0.0240562614053488,2.18224716186523,0.0,0.0,0.0,0.0,0.0,-0.012948646210134,3.14734530448914,0.0,4.16992521286011,1.47827804088593,-0.00097448006272316,,0.0,0.0240562614053488,0.0,0.0,0.0,1.55802857875824,0.0,1.70414197444916,-5.75063968426548e-05,0.0588708110153675,2.07593297958374,0.0,0.0,67.0,0.0,0.0,,0.0,0.0,0.0,0.0,84.0,0.0,0.0,20.2299995422363,0.0680413842201233,0.0,0.0,3.0,0.20412415266037,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.65096366405487,10.0,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0,0.0,6.85337114334106,0.0 +InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.0,6.23638200759888,0.0,0.0,0.800000011920929,0.6910440325737,5.13946437835693,469.029998779297,15.3234071731567,1.0,0.0,0.0,3.87827062606812,0.0,14.3283681869507,0.0,58.0,577.852966308594,0.0,2.6167004108429,4.0,18.434928894043,0.0,0.117851130664349,0.0,2.04807662963867,17.6567363739014,1.0,0.0,0.0,0.0,622.098754882812,1.20447516441345,0.16666667163372,1.0,0.0,0.0,752.699890136719,0.514425337314606,12.9925518035889,0.577350258827209,0.0,669.858520507812,0.0,2.0,0.0,0.0,463.675109863281,0.0,1.0,0.0,0.0,0.327908039093018,0.0,1.31037068367004,0.0,0.329024136066437,0.0,0.0,0.0,0.336629718542099,0.0,0.0,0.0,7.48732471466064,0.0,0.199535593390465,4.19900417327881,0.0,0.444444447755814,0.0,2.68279314041138,0.0,0.0138888889923692,0.0,0.0,1.54028749465942,0.0,0.0,0.0,0.0,0.875606000423431,0.0,0.0,0.0,0.0,0.0,0.562857329845428,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.341999262571335,0.0,1.0,0.239338234066963,0.0,0.0,0.0,5.671875,-0.191099390387535,0.0983586758375168,1.53778803348541,0.0,0.0,0.0,0.0,0.0,0.0650213584303856,0.552604734897614,0.0,4.70043992996216,1.42846834659576,-0.00680392840877175,,0.0,0.0277777779847383,0.0,0.0,0.0,1.67441380023956,0.0,3.70370364189148,-0.0178734958171844,0.0263114888221025,2.04430079460144,0.0,0.0,172.0,0.0,0.0,,0.0,1.0,0.0,0.0,274.0,0.0,0.0,46.5299987792969,0.0833333358168602,0.0,0.0,2.0,0.131445854902267,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.03405094146729,15.0,0.0,0.0,8.10121250152588,0.0,0.0,0.0,0.0,2.0,9.68179798126221,0.0 +InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.0,8.86501026153564,0.0,0.0,1.0,2.26496386528015,8.93297672271729,814.070007324219,28.1166439056396,0.0,0.0,0.20412415266037,6.21194410324097,0.0,29.893159866333,1.0,98.0,1386.31140136719,0.0,5.23253726959229,5.0,38.7982025146484,0.0,0.348461717367172,0.0,3.46826529502869,37.8885307312012,2.0,0.0,0.102062076330185,0.0,1584.63977050781,2.79305267333984,0.5,0.0,0.0,0.0,2203.11694335938,1.05802440643311,34.2134399414062,0.0,0.0,2059.61181640625,0.0,2.0,0.0,0.0,1731.83532714844,0.0,0.0,0.0,0.0,1.23224484920502,0.0,2.60639142990112,0.0,1.48014712333679,0.0,0.0,0.0,1.45091581344604,0.0,0.0,0.0,11.0421352386475,0.0,0.870458662509918,6.40692186355591,0.0361295826733112,0.5,0.0,5.09433889389038,0.0,0.0830857455730438,0.0,0.412740916013718,3.15368890762329,0.0,0.0,0.0,0.0,2.12812280654907,0.0,1.0,0.0,0.0,0.0120431939139962,1.27753162384033,0.0,0.0,0.0,0.0,0.0,15.3900003433228,0.335223644971848,0.0,2.0,0.815415441989899,0.25,0.0,0.0,6.18549346923828,-0.219245165586472,0.335400491952896,1.73987793922424,0.0,0.0,0.0,0.0,0.0,0.170980125665665,2.90183520317078,0.0,5.24792766571045,3.43296551704407,-0.182246401906013,,0.0,0.0422115363180637,0.0,0.0,0.0,5.32456398010254,0.0,4.23140478134155,0.129513010382652,0.0762082859873772,6.08337831497192,0.0,0.0,306.0,0.0,0.0,,0.0,0.0,0.0,0.0,722.0,0.0,0.0,106.349998474121,0.151374712586403,0.0,0.0,5.0,0.309195280075073,0.0,0.0,1.5,9.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.12415194511414,27.0,0.0,0.0,7.8993673324585,2.0,0.0,0.0,0.0,0.0,14.0436058044434,0.0 +InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.0,9.9520378112793,0.0,3.0,1.0,2.20383214950562,9.26991653442383,949.049987792969,45.687198638916,2.0,0.0,0.288675129413605,6.95325899124146,0.0,29.1835803985596,0.0,106.0,1633.5625,0.0,5.71030807495117,8.0,61.3218421936035,0.0,0.38490018248558,0.0,4.30807209014893,45.0387916564941,0.0,0.0,0.0962250456213951,0.0,1902.03674316406,2.70415639877319,0.0,0.0,0.0,0.0,2643.697265625,2.21941924095154,56.085033416748,0.0,0.0,2704.96557617188,0.0,1.0,0.0,0.0,2513.65771484375,0.0,0.0,0.0,0.0,2.23351287841797,0.0,3.34162521362305,0.0,3.58294439315796,0.0,0.0,1.99053585529327,4.0894718170166,0.0,0.0,0.0,13.9143295288086,0.0,2.2430944442749,7.43434476852417,0.420848786830902,0.5,0.0,6.88988399505615,0.0,0.326477825641632,0.0,0.0,3.88025116920471,0.0,0.0,0.0,0.0,2.91906452178955,0.0,0.0,0.0,0.0,0.105212196707726,1.80698800086975,1.0,0.0,0.0,0.100000001490116,0.0,17.3553714752197,0.46036633849144,0.0,2.0,0.958912312984467,0.0833333358168602,0.0,0.0,7.51300716400146,-0.268591076135635,0.684352219104767,2.95115184783936,0.0,0.0,0.0,0.0,0.0,0.0244750045239925,1.8851683139801,0.0,5.39231729507446,3.37696051597595,0.0248857457190752,,0.28571429848671,0.0555555559694767,0.0,0.0,0.0,5.78261709213257,0.0,4.48753452301025,0.0417062416672707,0.054755475372076,7.50969409942627,0.0,0.0,376.0,0.0,0.0,,0.0,0.0,0.0,0.0,932.0,0.0,0.0,18.4599990844727,0.16666667163372,0.0,0.0,4.0,0.214076176285744,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,8.69190216064453,32.0,0.0,0.0,15.6241292953491,0.0,0.0,2.30940103530884,0.0,0.0,15.4578189849854,0.0 +InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,7.70324802398682,0.0,7.0,1.0,2.61046195030212,8.45464515686035,304.070007324219,70.9892730712891,0.0,2.0,0.291666656732559,8.77745246887207,0.0,32.6621627807617,0.0,108.0,2293.88208007812,0.0,7.15872097015381,0.0,73.9405517578125,0.0,2.42120456695557,0.0,5.42301988601685,144.78271484375,0.0,0.0,0.863365292549133,0.0,3031.349609375,3.6037712097168,0.0,0.0,0.0,0.0,5338.248046875,2.03003001213074,118.978088378906,0.0,0.0,5204.19580078125,0.0,0.0,0.0,0.0,2816.2841796875,0.0,0.0,0.0,0.0,9.21094512939453,0.0,5.08567523956299,0.0,16.0753898620605,0.0,0.0,8.54785442352295,26.106128692627,0.0,0.0,0.0,13.3240051269531,0.0,2.70293641090393,7.55035066604614,0.324377715587616,0.5,0.0,8.28638744354248,0.0,2.69271945953369,0.0,0.0,8.60579872131348,0.0,0.0,0.0,0.0,6.59653854370117,0.0,0.0,0.0,0.0,1.02878987789154,4.82770586013794,3.0,0.0,0.0,0.0,0.0,12.055401802063,0.302197933197021,0.0,0.0,3.05369520187378,0.0,0.0,0.0,2.93877553939819,-0.00938520021736622,1.55455756187439,0.0,0.0,0.0,0.0,0.0,0.0,-0.0841009095311165,0.0,0.137066692113876,5.08746290206909,8.76909351348877,-0.153267174959183,,0.0,0.685173511505127,0.0,0.0,0.0,15.9072532653809,0.0,0.900890529155731,0.0142642995342612,2.18948459625244,26.2001781463623,2.38110160827637,0.0,166.0,0.0,0.0,,0.0,2.0,0.179558381438255,0.0,388.0,0.0,0.0,0.0,0.786638617515564,0.0,0.0,0.0,2.36799788475037,4.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,1.0,42.0,0.0,0.0,4.47979211807251,0.0,0.0,2.03964900970459,0.0,0.0,12.8009653091431,0.0 +InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,0.0,10.2362022399902,0.0,0.0,1.0,2.78463673591614,10.4437265396118,2674.02001953125,23.1344566345215,1.0,0.0,0.288675129413605,6.8190450668335,0.0,24.1627388000488,0.0,112.0,1496.17565917969,0.0,5.80455541610718,4.0,34.8269233703613,0.0,0.433012694120407,0.0,3.79928302764893,31.2182064056396,0.0,0.0,0.144337564706802,0.0,1686.07958984375,2.91221451759338,0.0,0.0,0.0,0.0,2265.7607421875,1.50770425796509,27.4982776641846,0.0,0.0,2097.32397460938,0.0,9.0,0.0,0.0,1786.96923828125,0.0,0.0,0.0,0.0,2.30519413948059,0.0,2.26617860794067,0.0,3.06555581092834,0.0,0.0,1.05421149730682,2.87281560897827,0.0,0.0,0.0,15.2253408432007,0.0,2.23130679130554,8.71005249023438,0.25,0.5,0.0,8.23207950592041,0.0,0.25,0.0,0.0,4.46923065185547,0.0,0.0,0.0,0.0,3.48198366165161,0.0,0.0,0.0,0.0,0.0833333358168602,2.00089740753174,1.0,0.0,0.0,0.0,0.0,18.3402652740479,0.261742562055588,0.0,6.0,1.47243213653564,2.28930640220642,0.0,0.0,7.71349859237671,-0.130793616175652,0.670631468296051,9.43001556396484,0.0,0.0,0.0,0.0,0.0,-0.121850214898586,6.22988271713257,0.0,5.45943164825439,3.62196135520935,0.134583950042725,,1.95061111450195,0.0582068078219891,0.0,0.0,0.0,5.3214430809021,0.0,5.86419773101807,-0.00812598783522844,0.11590538173914,5.6287989616394,0.0,0.0,437.0,0.0,0.0,,0.0,0.0,0.0,1.0,1212.0,0.0,0.0,,0.151374712586403,0.0,0.0,2.0,0.284787505865097,0.0,0.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,8.41708183288574,30.0,0.0,0.0,12.8862371444702,0.0,1.0,1.89226973056793,0.0,4.0,16.3280620574951,0.0 +InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,0.0,7.4515962600708,0.0,0.0,0.800000011920929,1.40864825248718,6.86248731613159,916.039978027344,18.268913269043,1.0,0.0,0.0,4.92679405212402,0.0,17.8272018432617,0.0,76.0,921.848571777344,0.0,4.26518583297729,2.0,24.8779563903809,0.0,0.268245965242386,0.0,2.198317527771,25.4913864135742,0.0,0.0,0.0,0.0,1033.14611816406,1.79931449890137,0.0,0.0,0.0,0.0,1394.52294921875,0.863933205604553,24.1590156555176,0.5,0.0,1395.05151367188,0.0,2.0,0.0,0.0,1136.58337402344,0.0,1.0,0.0,0.0,1.09283721446991,0.0,4.38093566894531,0.0,1.8691246509552,0.0,0.0,0.0,1.56872057914734,0.0,0.0,0.0,10.4045896530151,0.0,0.677049815654755,5.07540988922119,0.0,0.444444447755814,0.0,3.90834641456604,0.0,0.120451420545578,0.0,0.0,2.31221318244934,0.0,0.0,0.0,0.0,1.83155691623688,0.0,0.0,0.0,0.0,0.0,0.696482062339783,0.0,0.0,0.0,0.0,0.0,14.0625,0.391772747039795,0.0,5.0,0.450664043426514,2.03703689575195,0.0,0.0,6.07438039779663,-0.3322434425354,0.169980317354202,2.74640130996704,0.0,0.0,0.0,0.0,0.0,0.227320313453674,7.68199014663696,0.0,5.0,2.61187124252319,-0.107555732131004,,0.0,0.020833333954215,0.0,0.0,0.0,4.71788215637207,0.0,3.76923084259033,-0.032631229609251,0.0594887882471085,4.89630651473999,0.0,0.0,214.0,0.0,0.0,,0.0,1.0,0.0,0.0,450.0,0.0,0.0,45.060001373291,0.0555555559694767,0.0,0.0,4.0,0.182469829916954,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.142857149243355,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.5,23.0,0.0,0.0,5.60977554321289,0.0,1.0,0.0,0.0,0.0,12.2925291061401,0.0 +InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.0,6.2876935005188,0.0,0.0,1.0,0.772165536880493,5.54716634750366,285.029998779297,14.9089260101318,0.0,0.0,0.0,4.48649168014526,0.0,15.2731170654297,0.0,66.0,698.903930664062,0.0,3.81595873832703,7.0,20.7710227966309,0.0,0.259679704904556,0.0,3.07484126091003,20.8269233703613,2.0,0.0,0.0,0.0,813.083618164062,1.70910620689392,0.5,0.0,0.0,0.0,1100.84362792969,1.1527236700058,17.4911079406738,0.0,0.0,1024.65747070312,0.0,0.0,0.0,0.0,652.684997558594,0.0,0.0,0.0,0.0,0.584611296653748,0.0,2.38110160827637,0.0,0.79638934135437,0.0,0.0,0.0,0.87075275182724,0.0,0.0,0.0,6.80516195297241,0.0,0.257319629192352,3.91012239456177,0.0,0.5,0.0,2.75538396835327,0.0,0.0534484498202801,0.0,0.0,1.96331775188446,2.0,0.0,0.0,0.0,1.3675183057785,0.0,0.0,0.0,0.0,0.0,0.900191307067871,0.0,0.0,0.0,0.0,0.0,9.55102062225342,0.0651353448629379,0.0,0.0,0.399133712053299,0.0,0.0,0.0,4.02216053009033,0.00671141501516104,0.210860431194305,0.0,0.0,0.0,0.0,0.0,0.0,-0.0227157194167376,0.0,0.0,4.70043992996216,1.88458144664764,-0.0147817889228463,,0.0,0.0518340393900871,0.0,0.0,0.0,3.02254009246826,0.0,1.91999995708466,-0.00170473463367671,0.068462461233139,4.2090048789978,0.0,0.0,130.0,0.0,0.0,,0.0,0.0,0.0,0.0,226.0,0.0,0.0,45.8199996948242,0.151374712586403,0.0,0.0,1.0,0.24254684150219,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,8.73702907562256,19.0,0.0,0.0,10.127366065979,0.0,0.0,0.0,0.0,0.0,9.25914859771729,0.0 +InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,0.0,8.60528469085693,0.0,0.0,1.0,1.94868838787079,8.35424041748047,319.059997558594,23.2730026245117,2.0,0.0,0.25,6.66306924819946,0.0,22.9904937744141,0.0,100.0,871.063903808594,0.0,6.06377601623535,5.0,38.5317687988281,0.0,0.247193872928619,0.0,4.66369438171387,31.6523418426514,0.0,1.0,0.0,2.0,1054.48559570312,3.0883526802063,0.0,0.0,0.0,0.0,1542.28515625,2.16496467590332,31.0123291015625,0.0,0.0,1387.07104492188,0.0,2.0,0.0,0.0,1208.10400390625,0.0,0.0,1.0,0.0,0.854989767074585,0.0,5.67623996734619,0.0,1.21308255195618,0.0,0.0,1.67081260681152,1.29324269294739,0.0,0.0,0.0,8.85360431671143,0.0,0.447778224945068,5.00583267211914,0.0119047621265054,0.5,0.0,3.64674997329712,0.0,0.0684261918067932,0.0,0.25,2.53662753105164,0.0,0.0,0.0,0.0,1.81037998199463,0.0,0.0,0.0,0.0,0.0,1.08110630512238,1.0,0.0,0.0,0.5,0.0,13.0050001144409,0.654130578041077,0.0,0.0,0.574559092521667,0.0,0.0,0.0,4.83555555343628,-0.509116351604462,0.319111555814743,0.0,0.0,0.0,0.0,0.0,0.0,0.310545325279236,0.0,0.0581011325120926,5.16992521286011,3.24401473999023,-0.100156970322132,,0.0,0.0995173752307892,0.0,0.0,0.0,5.9260950088501,0.0,2.40000009536743,-0.00971983186900616,0.11351927369833,8.07156562805176,0.0,0.0,246.0,0.0,1.0,,0.0,0.0,0.201184466481209,0.0,555.0,0.0,0.0,,0.493120849132538,0.0,0.0,5.0,0.789246201515198,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,4.87876176834106,27.0,1.0,0.0,12.2839937210083,1.0,0.0,1.32454168796539,0.0,0.0,12.7507123947144,0.0 +InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.0,7.9148325920105,0.0,0.0,0.800000011920929,1.83601915836334,7.28612422943115,569.080017089844,33.0105018615723,3.0,0.0,0.176776692271233,5.68915414810181,0.0,32.4600944519043,0.0,82.0,796.617309570312,0.0,3.9424901008606,3.0,41.1643333435059,0.0,0.232307806611061,0.0,2.40138983726501,37.6506958007812,2.0,0.0,0.0,0.0,900.247680664062,1.72493016719818,0.5,0.0,0.0,1.0,1205.74035644531,0.984835684299469,31.6485385894775,0.825481832027435,0.0,1163.7509765625,0.0,1.0,0.0,0.0,913.38818359375,1.0,0.0,0.0,0.0,2.21410799026489,0.0,1.65096366405487,0.0,2.25105738639832,0.0,0.0,0.0,1.68820190429688,0.0,0.0,0.0,11.2868919372559,0.0,1.22706735134125,7.13374519348145,0.111803397536278,0.444444447755814,0.0,6.25799083709717,0.0,0.0480260848999023,0.0,0.0,4.47626686096191,0.0,0.0,0.0,0.0,2.09586048126221,0.0,0.0,0.0,0.0,0.0,1.16360104084015,0.0,0.0,0.0,1.5,0.0,15.0588235855103,0.498496115207672,0.0,3.0,0.720294833183289,0.516459047794342,0.0,0.0,6.25,-0.380382001399994,0.413613945245743,2.07639455795288,0.0,0.0,0.0,0.0,0.0,0.361052542924881,2.36193585395813,0.0,5.08746290206909,3.5762243270874,-0.269935816526413,,0.0,0.0240562614053488,0.0,0.0,0.0,4.84273242950439,0.0,4.0,-0.00173390097916126,0.0446354746818542,4.54367780685425,0.0,0.0,233.0,0.0,0.0,,0.0,0.0,0.0,0.0,540.0,0.0,0.0,115.410003662109,0.0680413842201233,0.0,0.0,3.0,0.155437618494034,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.65096366405487,25.0,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0,0.0,13.0520420074463,0.0 +InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,0.0,8.81940460205078,0.0,4.0,1.0,2.16865420341492,8.78791236877441,334.070007324219,57.5277061462402,0.0,0.0,0.16666667163372,7.05129194259644,0.0,36.2593193054199,1.0,100.0,1811.25793457031,0.0,5.19205951690674,6.0,54.3958778381348,0.0,0.814938127994537,0.0,4.00021934509277,71.5430374145508,2.0,0.0,0.151374712586403,0.0,2128.53686523438,2.62926650047302,0.5,0.0,0.0,0.0,3058.81372070312,1.21674132347107,63.2122230529785,0.0,0.0,3100.12768554688,0.0,0.0,0.0,0.0,2486.38891601562,0.0,0.0,0.0,0.0,2.61526226997375,0.0,4.86291837692261,0.0,3.14166283607483,0.0,0.0,0.0,4.27630472183228,0.0,0.0,0.0,12.6832818984985,0.0,1.2711638212204,7.31895685195923,0.0361295826733112,0.5,0.0,6.39008474349976,0.0,0.344117164611816,0.0,0.0,4.74743032455444,0.0,0.0,0.0,0.0,3.12286019325256,0.0,0.0,0.0,0.0,0.022472906857729,2.29146075248718,0.0,0.0,0.0,0.0,0.0,15.3900003433228,0.335528790950775,0.0,0.0,1.36948323249817,0.0,0.0,0.0,5.78000020980835,-0.0479799471795559,0.630745947360992,0.0,0.0,0.0,0.0,0.0,0.0,-0.0332364812493324,0.0,0.0,5.24792766571045,4.73345041275024,-0.0742245838046074,,0.0,0.0486111119389534,0.0,0.0,0.0,6.60638332366943,0.0,3.19113564491272,-0.0580009184777737,0.144516557455063,9.3353271484375,0.0,0.0,294.0,0.0,0.0,,0.0,0.0,0.0,0.0,672.0,0.0,0.0,42.5200004577637,0.138888895511627,0.0,0.0,6.0,0.319444447755814,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.67853116989136,32.0,0.0,0.0,12.8784227371216,0.0,0.0,0.0,0.0,0.0,14.2067422866821,0.0 +InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,0.0,10.7751884460449,0.0,0.0,1.0,0.901047587394714,8.80479335784912,1302.05004882812,25.4578647613525,3.0,0.0,0.0,6.69850826263428,0.0,25.6570148468018,0.0,102.0,1086.61706542969,0.0,5.21305704116821,9.0,32.7043228149414,0.0,0.0,0.0,3.93696022033691,29.7084789276123,0.0,0.0,0.0,0.0,1184.26123046875,2.28642749786377,0.0,0.0,0.0,0.0,1449.57104492188,1.69268429279327,24.6570148468018,0.646330416202545,0.0,1346.48217773438,0.0,4.0,0.0,0.0,1118.65356445312,0.0,1.0,0.0,0.0,0.409591197967529,0.0,1.25397157669067,0.0,0.508373141288757,0.0,0.0,0.0,0.490375965833664,0.0,0.0,0.0,12.4366445541382,0.0,0.244948968291283,7.09644603729248,0.0,0.5,0.0,4.33228826522827,0.0,0.0,0.0,0.0,2.68315649032593,0.0,0.0,0.0,0.0,1.7080545425415,0.0,0.0,0.0,0.0,0.0,1.04990708827972,0.0,0.0,0.0,0.476220309734344,0.0,18.3402652740479,0.633737087249756,0.0,1.0,0.460962653160095,0.0,0.0,0.0,10.7142858505249,-0.413390576839447,0.270337343215942,1.3899552822113,0.0,0.0,0.0,0.0,0.0,0.115070469677448,0.522604525089264,0.0,5.45943164825439,1.65431356430054,0.0279580615460873,,0.0,0.0598527938127518,0.0,0.0,0.0,2.30929589271545,0.0,7.421875,-0.247278019785881,0.0357750318944454,2.65870952606201,0.0,0.0,555.0,0.0,0.0,,0.0,1.0,0.0,0.0,1386.0,0.0,0.0,60.2799987792969,0.185395404696465,0.0,0.0,3.0,0.19001992046833,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,14.6162824630737,26.0,0.0,0.0,12.4944868087769,0.0,0.0,0.0,0.0,3.0,15.6231098175049,0.0 +InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,4.86017322540283,0.0,0.0,0.666666686534882,0.622008442878723,4.38119268417358,166.029998779297,22.6154937744141,0.0,0.0,0.0,3.47673320770264,0.0,16.3417263031006,0.0,52.0,854.2060546875,0.0,3.03493571281433,4.0,29.0266227722168,0.0,0.0833333358168602,1.0,2.23297476768494,18.011510848999,0.0,0.0,0.0,0.0,980.505187988281,1.11094164848328,0.0,0.0,0.0,0.0,1309.4443359375,0.679283082485199,11.1755409240723,0.0,0.0,889.974609375,0.0,0.0,0.0,0.0,445.562835693359,0.0,0.0,0.0,0.0,0.924860298633575,0.0,1.88988161087036,0.0,1.35870051383972,0.0,0.0,0.0,1.39393401145935,0.0,0.0,0.0,6.82300043106079,0.0,0.608749866485596,4.17012929916382,0.0,0.400000005960464,0.0,3.72098588943481,0.0,0.0456435456871986,0.0,0.0,2.49545240402222,2.0,0.0,0.0,0.0,1.96837818622589,0.0,0.0,0.0,0.0,0.0,1.27203249931335,0.0,0.0,0.0,0.0,0.0,6.69421482086182,0.098217636346817,0.0,0.0,0.547754228115082,0.0,0.0,0.0,2.55999994277954,-0.0806365162134171,0.287416219711304,0.0,0.0,0.0,0.0,0.0,0.0,0.0399638600647449,0.0,0.0684653222560883,4.32192802429199,1.23289024829865,-0.00680549256503582,,0.0,0.198690578341484,1.0,0.0,0.0,2.06390786170959,0.0,1.24099719524384,-0.00150363706052303,0.220974624156952,2.40370297431946,0.0,0.0,87.0,0.0,0.0,,0.0,0.0,0.0962250456213951,0.0,108.0,0.0,0.0,79.9300003051758,0.315641134977341,0.0,0.0,1.0,0.398271471261978,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.96540641784668,11.0,0.0,0.0,5.24148273468018,1.0,0.0,0.0,0.0,0.0,6.97469139099121,0.0 +InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,0.0,13.1177234649658,0.0,1.0,1.0,1.49379348754883,11.2046709060669,1899.06005859375,38.1706161499023,3.0,1.0,0.0,9.59919834136963,0.0,33.7749366760254,0.0,136.0,1862.4814453125,0.0,7.59811925888062,7.0,46.2801399230957,0.0,0.337267220020294,0.0,6.24378967285156,49.722240447998,1.0,0.0,0.0,0.0,2163.16943359375,3.96862125396729,0.0,1.0,0.0,0.0,2951.74438476562,2.87758421897888,44.6050262451172,0.458566069602966,0.0,3135.26538085938,0.0,4.0,0.0,0.0,2883.888671875,0.0,0.0,0.0,0.0,1.4532151222229,0.0,6.64349460601807,0.0,1.782719373703,0.0,0.0,0.0,1.9645448923111,0.0,0.0,0.0,16.1613292694092,0.0,0.710176825523376,9.06597995758057,0.0,0.5,0.0,6.50876235961914,0.0,0.0883537232875824,0.0,0.0,4.69231748580933,0.0,0.0,0.0,0.0,3.0910267829895,0.0,0.0,0.0,0.0,0.0,2.1231734752655,0.0,0.0,0.0,0.434126824140549,0.0,21.7027339935303,0.771234929561615,0.0,2.0,1.13411295413971,0.200000002980232,0.0,0.0,10.6837606430054,-0.435554683208466,0.695627570152283,3.42771625518799,0.0,0.0,0.0,0.0,0.0,-0.0943887829780579,2.85837030410767,0.0,5.75488758087158,3.75809693336487,0.315430492162704,,0.0,0.0974775850772858,0.0,0.0,0.0,5.59574365615845,0.0,5.75778532028198,-0.270485401153564,0.0998776853084564,7.62748765945435,0.0,0.0,523.0,0.0,0.0,,0.0,2.0,0.0,0.0,1836.0,0.0,0.0,,0.253436774015427,0.0,0.0,5.0,0.325880169868469,1.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,15.5708599090576,42.0,0.0,0.0,23.84543800354,0.0,1.0,0.0,0.0,4.0,19.2254047393799,0.0 +InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.0,8.14786720275879,0.0,1.0,1.0,1.23438096046448,7.44221210479736,512.080017089844,28.0616321563721,0.0,0.0,0.0,5.36216163635254,0.0,22.748140335083,0.0,84.0,928.491516113281,0.0,4.33270406723022,3.0,32.3524856567383,0.0,0.0833333358168602,0.0,3.32797622680664,26.6171169281006,2.0,0.0,0.0,0.0,1056.43591308594,1.95979905128479,0.5,0.0,0.0,0.0,1387.79858398438,1.30622267723083,23.5227012634277,0.0,0.0,1162.41748046875,0.0,5.0,0.333333343267441,0.0,957.51806640625,0.0,0.0,0.0,0.0,0.730402410030365,0.0,0.793700516223907,0.0,0.869391262531281,0.0,0.0,0.0,0.892299115657806,0.0,0.0,0.0,9.59261512756348,0.0,0.463307350873947,5.33631658554077,0.0,0.5,0.0,3.87221574783325,0.0,0.025000000372529,0.0,0.0,2.50796556472778,0.0,0.0,0.0,0.0,1.65632140636444,0.0,0.0,0.0,0.0,0.0,1.06995296478271,0.0,0.0,0.0,0.0,0.0,13.4320983886719,0.334552794694901,0.0,0.0,0.524088442325592,0.0,0.0,0.0,6.25,-0.246389701962471,0.290251314640045,0.0,0.0,0.0,0.0,0.0,0.0,0.127629920840263,0.0,0.0500000007450581,5.08746290206909,1.95003366470337,-0.138419419527054,,0.0,0.0818719118833542,0.0,0.0,0.0,2.80908989906311,0.0,4.0,0.219182103872299,0.0861476957798004,3.54708576202393,0.0,0.0,273.0,0.0,0.0,,0.0,1.0,0.117851130664349,0.0,559.0,0.0,0.0,,0.25,0.0,0.0,2.0,0.297409504652023,0.0,0.0,0.721124768257141,2.0,1.0,0.0,0.0,2.27559351921082,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,5.35114765167236,20.0,0.0,0.0,7.33870029449463,1.0,1.0,0.0,0.0,3.0,12.2507123947144,0.0 +InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.0,10.527606010437,0.0,0.0,0.857142865657806,1.24198162555695,8.68988037109375,2139.05004882812,30.8111476898193,1.0,0.0,0.0,6.37381029129028,0.0,27.0554981231689,0.0,100.0,1480.32507324219,0.0,5.69061088562012,0.0,35.5004615783691,0.0,0.212690398097038,0.0,3.64927268028259,35.9912605285645,2.0,0.0,0.0,0.0,1640.74975585938,2.85413098335266,0.25,0.0,1.0,0.0,2102.47412109375,1.51284730434418,42.7083549499512,0.400000005960464,0.0,2225.64282226562,0.0,6.0,0.0,0.0,2153.13891601562,0.0,0.0,0.0,0.0,1.66449368000031,0.0,6.38240623474121,0.0,2.72431468963623,0.0,0.0,0.0,2.91651368141174,0.0,0.0,0.0,15.078501701355,0.0,1.03424668312073,9.43458557128906,0.0,0.461538463830948,0.0,7.60739374160767,0.0,0.0644884407520294,0.0,0.0,4.98520183563232,0.0,0.0,0.0,0.0,4.0403413772583,0.0,0.0,0.0,0.0,0.0,2.33313965797424,0.0,0.0,0.0,0.0,0.0,20.0454540252686,0.404798656702042,0.0,4.0,1.68657195568085,0.677962005138397,0.0,0.0,10.7142858505249,-0.0324551537632942,0.936723589897156,5.45093011856079,0.0,0.0,0.0,0.0,0.0,-0.121960677206516,4.58241033554077,0.0,5.45943164825439,2.50548505783081,-0.177381709218025,,0.0,0.0416666679084301,0.0,0.0,0.0,4.83079957962036,0.0,6.57439422607422,0.0492611974477768,0.0843168050050735,6.02659177780151,0.0,0.0,412.0,0.0,0.0,,0.0,3.0,0.0,0.0,1139.0,0.0,0.0,81.0299987792969,0.0555555559694767,0.0,0.0,0.0,0.182469829916954,3.0,0.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,4.64519691467285,31.0,0.0,0.0,13.5262975692749,0.0,0.0,0.0,0.0,7.0,16.5351696014404,0.0 +InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,,6.50290775299072,,,1.0,1.24456429481506,6.09064865112305,394.049987792969,30.9199523925781,,0.0,0.0,4.54996919631958,0.0,19.0664920806885,,66.0,851.107299804688,,2.67107915878296,3.0,28.6062393188477,0.0,0.402368932962418,,2.12895488739014,35.3469047546387,,0.0,0.0,,937.197570800781,1.23252642154694,0.0,0.0,,,1199.36389160156,0.735593199729919,19.508487701416,0.0,,1064.66394042969,,0.0,0.0,,714.386352539062,,,0.0,,1.16583096981049,0.0,2.40685200691223,,0.832568526268005,,0.0,0.0,0.961604595184326,,,,9.34147834777832,0.0,0.670190572738647,4.66078186035156,0.0,0.5,0.0,3.71904253959656,0.0,0.151864215731621,,0.0,2.27131295204163,0.0,,0.0,,1.06239056587219,0.0,0.0,,,0.0,0.713097870349884,0.0,,0.0,0.0,,12.0714282989502,0.311662077903748,,2.0,0.335849225521088,0.5,0.0,0.0,5.18559551239014,-0.225514128804207,0.168016538023949,1.12924325466156,,,0.0,,,0.166199326515198,1.8685519695282,0.0,4.80735492706299,2.66405010223389,-0.125528410077095,,0.0,0.0240562614053488,,0.0,0.0,2.31010174751282,,3.59183669090271,0.0186141412705183,0.0653127580881119,3.23732423782349,0.0,0.0,170.0,0.0,0.0,,0.0,1.0,0.0,0.0,321.0,0.0,,35.8300018310547,0.0680413842201233,0.0,,3.0,0.184195280075073,0.0,,0.0,6.0,0.0,0.0,,0.5,0.0,,,,0.0,,1.0,,0.0,1.65096366405487,18.0,0.0,0.0,6.4474196434021,0.0,1.0,0.0,,0.0,10.7151784896851, +InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,0.0,8.85889625549316,0.0,0.0,1.0,1.95773088932037,8.61765575408936,883.059997558594,22.4033718109131,0.0,0.0,0.117851130664349,7.13969039916992,0.0,21.99338722229,0.0,100.0,1192.20581054688,0.0,5.30495119094849,3.0,34.1798667907715,0.0,1.09384369850159,0.0,3.89153861999512,36.9275665283203,2.0,0.0,0.201184466481209,0.0,1412.43627929688,2.53646850585938,0.650697648525238,3.0,0.0,0.0,2058.607421875,1.77448058128357,32.0934295654297,0.0,0.0,1994.21545410156,0.0,4.0,0.0,0.0,1584.68664550781,0.0,1.0,0.0,0.0,2.35481786727905,0.0,5.9572377204895,0.0,2.13377785682678,0.0,0.0,2.70160007476807,1.98741912841797,0.0,0.0,0.0,10.9675388336182,0.0,1.04977834224701,5.95959186553955,0.0721687823534012,0.5,0.0,4.95233535766602,0.0,0.465007752180099,0.0,0.0,3.45281791687012,0.0,0.0,0.0,0.0,1.81507468223572,0.0,0.0,0.0,0.0,0.0853449404239655,1.07149112224579,1.0,0.0,0.0,0.0,0.0,15.3900003433228,0.519667863845825,0.0,3.0,0.590678095817566,1.14471423625946,0.0,0.0,5.78000020980835,-0.256432861089706,0.330229431390762,1.29161906242371,0.0,0.0,0.0,0.0,0.0,0.000476675108075142,5.03355169296265,0.0279508493840694,5.24792766571045,5.18725872039795,0.0292464513331652,,1.88988161087036,0.0909911692142487,0.0,0.0,0.0,6.9371132850647,0.0,2.88000011444092,-0.166911125183105,0.128915131092072,8.52343082427979,0.0,0.0,251.0,0.0,0.0,,0.0,3.0,0.0833333358168602,0.0,661.0,0.0,0.0,,0.346225053071976,0.0,0.0,2.0,0.557809770107269,0.0,0.0,1.14471423625946,3.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,2.38110160827637,32.0,0.0,0.0,5.42803478240967,1.0,0.0,0.56462162733078,0.0,0.0,14.2067422866821,0.0 +InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,6.6819806098938,0.0,0.0,0.800000011920929,0.926776707172394,5.12132024765015,842.059997558594,39.5826110839844,2.0,0.0,0.176776692271233,3.3409903049469,0.0,35.3139381408691,0.0,56.0,974.154479980469,0.0,2.56066012382507,0.0,42.5378799438477,0.0,0.0,0.0,1.24371838569641,35.5415649414062,0.0,0.0,0.0,0.0,1006.76617431641,0.728553414344788,0.0,0.0,2.0,1.0,1127.88452148438,0.426776707172394,32.2320251464844,0.0,0.0,1077.31469726562,0.0,8.0,0.0,0.0,950.176452636719,1.0,0.0,0.0,0.0,3.29203581809998,0.0,0.0,0.0,4.97582483291626,0.0,0.0,0.0,4.23374700546265,0.0,0.0,0.0,12.3679056167603,0.0,2.19089031219482,10.1785268783569,0.335410207509995,0.444444447755814,0.0,10.1363344192505,0.0,0.0,0.0,0.0,7.97686815261841,0.0,0.0,0.0,0.0,6.64284229278564,0.0,0.0,0.0,0.0,0.0,4.66457080841064,0.0,0.0,0.0,0.5,0.0,14.0,0.323851048946381,0.0,3.0,3.33097386360168,0.381571412086487,0.0,0.0,8.31999969482422,-0.247291162610054,2.44410824775696,3.74262523651123,0.0,0.0,0.0,0.0,0.0,0.179173097014427,0.0,0.0,4.80735492706299,1.43566012382507,-0.112907931208611,,0.0,0.0,0.0,0.0,0.0,2.31066012382507,0.0,7.03999996185303,-0.0558276250958443,0.0,1.73299515247345,0.0,0.0,180.0,0.0,0.0,,0.0,0.0,0.0,0.0,356.0,0.0,0.0,110.959999084473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70865225791931,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,10.8639612197876,0.0 +InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,0.0,10.6407718658447,0.0,0.0,1.0,2.60959553718567,10.6116304397583,2198.02001953125,24.5489387512207,0.0,0.0,0.16666667163372,8.33311748504639,0.0,24.6641845703125,0.0,120.0,1735.5224609375,0.0,6.25698852539062,6.0,37.328369140625,0.0,1.08662402629852,0.0,4.58818483352661,41.9925537109375,0.0,0.0,0.16666667163372,0.0,2033.29406738281,3.58888578414917,0.100000001490116,0.0,0.0,0.0,2923.74340820312,1.85453188419342,37.9925537109375,0.0,0.0,3093.99829101562,0.0,6.0,0.0,0.0,2675.8642578125,0.0,2.0,0.0,0.0,3.18396806716919,0.0,8.03254318237305,0.0,3.48615097999573,0.0,0.0,3.03934264183044,3.88032364845276,0.0,0.0,0.0,15.0132293701172,0.0,1.78978300094604,8.31003284454346,0.125,0.5,0.0,7.48159074783325,0.0,0.543033123016357,0.0,0.0,4.74245452880859,0.0,0.0,0.0,0.0,2.97808885574341,0.0,0.0,0.0,0.0,0.0833333358168602,1.95373404026031,1.0,0.0,0.0,0.0,0.0,19.3263893127441,0.150525659322739,0.0,6.0,1.36320388317108,2.71771931648254,0.0,0.0,7.48611116409302,-0.0480791553854942,0.610835075378418,7.90068483352661,0.0,0.0,0.0,0.0,0.0,-0.0241494737565517,11.8939819335938,0.0,5.52356195449829,5.83533191680908,-0.00289634149521589,,2.0519711971283,0.0481125228106976,0.0,0.0,0.0,8.01158237457275,0.0,4.15879011154175,-8.30954377306625e-05,0.073350615799427,10.1660957336426,0.0,0.0,372.0,0.0,0.0,,0.0,0.0,0.0,1.0,1156.0,0.0,0.0,40.4599990844727,0.136082768440247,0.0,0.0,6.0,0.282691568136215,0.0,0.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,4.71541213989258,40.0,0.0,0.0,15.7778415679932,0.0,0.0,2.62074136734009,0.0,0.0,17.361442565918,0.0 +InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,2.8938467502594,0.0,0.0,0.5,0.288675129413605,2.38962864875793,114.040000915527,7.43995237350464,0.0,0.0,0.0,1.64384686946869,0.0,7.19091415405273,0.0,26.0,212.850067138672,0.0,1.12993609905243,0.0,8.77232265472412,0.0,0.0,0.0,0.288675129413605,2.52617335319519,0.0,0.0,0.0,0.0,221.123748779297,0.0,0.0,0.0,0.0,0.0,248.555191040039,0.0,0.0,0.0,0.0,56.8419914245605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0754441767930984,0.0,0.0,0.0,0.0662912577390671,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.20710682868958,0.0,0.0625,1.70710682868958,0.0,0.333333343267441,0.0,1.03033006191254,0.0,0.0,0.0,1.31037068367004,0.566941738128662,0.0,0.0,0.0,0.0,0.309359222650528,0.0,0.0,0.0,0.0,0.0,0.0441941730678082,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.143685355782509,0.0,0.0,0.0,0.0,0.0,0.0,1.63265311717987,-0.117957346141338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0580769814550877,0.0,0.0441941730678082,3.58496260643005,0.40824830532074,-0.0119623141363263,,0.0,0.0220970865339041,0.0,0.0,0.0,0.433012694120407,0.0,0.979591846466064,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,,0.0,1.0,0.144337564706802,0.0,26.0,1.0,0.0,59.939998626709,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,1.88988161087036,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,4.40577745437622,0.0 +InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,0.0,12.1668100357056,0.0,2.0,0.857142865657806,2.25423812866211,11.386176109314,1199.10998535156,49.3350105285645,1.0,0.0,0.0,9.14730930328369,0.0,35.3342971801758,0.0,132.0,1594.91943359375,0.0,7.57652282714844,2.0,55.9228210449219,0.0,0.768694400787354,0.0,5.15545129776001,64.8817825317383,2.0,0.0,0.0,3.0,1875.72497558594,3.44541645050049,0.111111111938953,1.0,0.0,0.0,2650.70825195312,2.49416971206665,67.1819458007812,0.471404522657394,0.0,2735.28344726562,0.0,4.0,0.5,0.0,2494.30322265625,0.0,0.0,0.0,0.0,1.94238328933716,0.0,10.0921936035156,0.0,2.34762477874756,0.0,0.0,0.0,2.77377724647522,0.0,0.0,0.0,15.3218173980713,0.0,1.00164437294006,8.43720054626465,0.0,0.461538463830948,0.0,6.36074876785278,0.0,0.207344710826874,0.0,0.0,4.33819580078125,0.0,0.0,0.0,0.0,2.88491129875183,0.0,0.0,0.0,0.0,0.0,1.86367797851562,0.0,0.0,0.0,0.0,0.0,22.2908096313477,0.932756304740906,0.0,2.0,0.987795829772949,0.0833333358168602,0.0,0.0,9.46745586395264,-0.572361648082733,0.587563931941986,1.50225532054901,0.0,0.0,0.0,0.0,0.0,0.294535905122757,3.23540425300598,0.0288675129413605,5.70043992996216,5.29610776901245,-0.276381582021713,,0.0,0.0925863832235336,0.0,0.0,0.0,8.33028793334961,0.0,5.09342575073242,0.124809376895428,0.147609978914261,11.1513414382935,0.0,0.0,526.0,0.0,0.0,,0.0,2.0,0.0785674229264259,0.0,1687.0,0.0,0.0,,0.303412228822708,0.0,0.0,4.0,0.617656052112579,0.0,0.0,0.0,7.0,1.0,3.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.57780849933624,43.0,0.0,0.0,11.0652961730957,0.0,2.0,0.0,0.0,2.0,19.5934944152832,0.0 +InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.0,11.0912427902222,0.0,1.0,1.0,3.05568814277649,11.3438882827759,472.100006103516,40.4512176513672,1.0,0.0,0.288675129413605,7.9840874671936,0.0,31.2985782623291,0.0,124.0,1216.50219726562,0.0,6.15186405181885,6.0,51.6930084228516,0.0,0.878584921360016,0.0,5.14406204223633,52.8098297119141,3.0,0.0,0.144337564706802,3.0,1424.49877929688,3.12564563751221,1.62865054607391,1.0,0.0,0.0,1982.07556152344,2.19868588447571,49.9362373352051,0.730296730995178,0.0,2007.41613769531,0.0,1.0,0.0,0.0,1684.88427734375,0.0,1.0,0.0,0.0,1.24337410926819,0.0,6.48384094238281,0.0,1.37565720081329,0.0,0.0,1.50699305534363,1.51420867443085,0.0,0.0,0.0,12.2593088150024,0.0,0.727733850479126,6.53469562530518,0.0134987309575081,0.5,0.0,4.89344024658203,0.0,0.116858467459679,0.0,0.0,3.17750811576843,0.0,0.0,0.0,0.0,2.01516962051392,0.0,0.0,0.0,0.0,0.00449957698583603,1.30798602104187,1.0,0.0,0.0,0.0,0.0,20.3136005401611,0.729474067687988,0.0,0.0,0.613401293754578,0.0,0.0,0.0,8.13148307800293,-0.291975110769272,0.331163734197617,0.0,0.0,0.0,0.0,0.0,0.0,0.0521344244480133,0.0,0.0,5.58496236801147,5.11621618270874,0.00666332803666592,,0.0,0.0481125228106976,0.0,0.0,0.0,6.55718564987183,0.0,5.25,-0.445541828870773,0.0817336365580559,9.29257202148438,0.0,0.0,465.0,0.0,0.0,,0.0,1.0,0.0,0.0,1421.0,0.0,0.0,92.3499984741211,0.136082768440247,0.0,0.0,6.0,0.276854544878006,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,4.52188587188721,38.0,0.0,0.0,14.4383792877197,0.0,0.0,1.46579539775848,0.0,0.0,18.0685501098633,0.0 +InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,0.0,10.8252229690552,0.0,0.0,1.0,2.29106426239014,10.6092195510864,1258.06005859375,26.4033718109131,0.0,0.0,0.117851130664349,9.03110218048096,0.0,26.99338722229,0.0,126.0,1600.54895019531,0.0,6.96611356735229,5.0,42.3460502624512,0.0,1.17717695236206,0.0,5.64990139007568,46.259937286377,2.0,0.0,0.201184466481209,0.0,1928.48937988281,4.09504747390747,0.650697648525238,3.0,0.0,0.0,2866.86767578125,3.04514098167419,40.2596130371094,0.0,0.0,2900.5615234375,0.0,3.0,0.0,0.0,2413.66284179688,0.0,1.0,0.0,0.0,2.66414952278137,0.0,9.74804782867432,0.0,2.55706739425659,0.0,0.0,2.87443280220032,2.59386992454529,0.0,0.0,0.0,13.122239112854,0.0,1.19766139984131,7.37435865402222,0.0721687823534012,0.5,0.0,6.1300048828125,0.0,0.486524313688278,0.0,0.0,4.36907386779785,2.0,0.0,0.0,0.0,2.50796866416931,0.0,0.0,0.0,0.0,0.0853449404239655,1.6502298116684,1.0,0.0,0.0,0.0,0.0,17.8111991882324,0.517872869968414,0.0,3.0,0.968025505542755,1.14471423625946,0.0,0.0,6.71883678436279,-0.25257483124733,0.575622916221619,1.83213186264038,0.0,0.0,0.0,0.0,0.0,-0.00526411877945065,5.64735412597656,0.0279508493840694,5.52356195449829,6.05150079727173,0.0264208614826202,,1.88988161087036,0.113389797508717,0.0,0.0,0.0,8.25958824157715,0.0,3.2544379234314,-0.159826353192329,0.170629993081093,10.9515066146851,0.0,0.0,380.0,0.0,0.0,,0.0,3.0,0.0833333358168602,0.0,1103.0,0.0,0.0,,0.401780605316162,0.0,0.0,2.0,0.722153306007385,0.0,0.0,1.14471423625946,7.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,5.08567523956299,41.0,0.0,0.0,11.0745363235474,1.0,0.0,0.767164587974548,0.0,0.0,16.77565574646,0.0 +InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,6.54011106491089,0.0,4.0,0.5,1.04196584224701,5.58067274093628,14.0600004196167,45.5709915161133,0.0,0.0,0.0,5.30288314819336,0.0,22.1393203735352,0.0,68.0,1059.82678222656,0.0,4.02093982696533,0.0,35.9462699890137,0.0,0.536491930484772,0.0,2.23224329948425,64.5110931396484,0.0,2.0,0.0,0.0,1238.884765625,1.30823826789856,0.0,0.0,0.0,0.0,1739.90417480469,0.438459068536758,65.2825164794922,0.0,0.0,1806.13317871094,0.0,0.0,0.0,0.0,1119.21826171875,0.0,0.0,2.0,0.0,1.95765221118927,0.0,9.12546539306641,0.0,2.62753510475159,0.0,0.0,0.0,3.17249298095703,0.0,0.0,0.0,9.4300012588501,0.0,0.691946685314178,4.71500062942505,0.0,0.333333343267441,0.16666667163372,3.74139356613159,0.0,0.302450954914093,0.0,0.0,3.1923041343689,0.0,0.0,0.0,0.0,1.89992594718933,0.0,0.0,0.0,0.0,0.0,0.889413416385651,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.407686918973923,0.0,0.0,0.434356480836868,0.0,0.0,0.0,4.67999982833862,0.00999404769390821,0.11242251843214,0.0,0.0,0.0,0.0,0.0,0.0,-0.0579407624900341,0.0,0.0,4.80735492706299,3.33378648757935,-0.23129303753376,,0.0,0.015625,0.0,0.0,0.0,5.4429349899292,0.0,2.02040815353394,0.00324340490624309,0.0864933356642723,7.34114503860474,0.0,0.0,132.0,0.0,2.0,,0.0,0.0,0.0,0.0,272.0,0.0,0.0,47.5800018310547,0.0370370373129845,0.0,0.0,6.0,0.200526431202888,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.25,25.0,0.0,0.0,5.24148273468018,0.0,0.0,0.0,0.0,0.0,10.8783149719238,0.0 +InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.0,5.57458591461182,0.0,0.0,1.0,0.992387473583221,4.98060655593872,268.059997558594,16.6468143463135,1.0,0.0,0.0,4.42106199264526,0.0,14.3246440887451,0.0,58.0,472.321624755859,0.0,2.81999206542969,0.0,21.4274806976318,0.0,0.42198634147644,0.0,1.81742203235626,24.3035507202148,1.0,0.0,0.0,0.0,540.219787597656,0.876710474491119,2.35033822059631,1.0,0.0,0.0,734.853393554688,0.242502436041832,15.3159589767456,1.70639371871948,0.0,612.085998535156,0.0,1.0,0.0,0.0,359.198211669922,0.0,4.0,0.0,0.0,0.61109459400177,0.0,6.08364343643188,0.0,0.649395048618317,0.0,0.0,0.0,0.56864470243454,0.0,0.0,0.0,5.96715831756592,0.0,0.335568726062775,3.1958475112915,0.0,0.5,0.0,2.30967831611633,0.0,0.0604817979037762,0.0,0.0,1.4760023355484,0.0,0.0,0.0,0.0,0.822777032852173,0.0,0.0,0.0,0.0,0.0,0.387654721736908,0.0,0.0,0.0,0.0,0.0,10.0833330154419,0.63394683599472,0.0,0.0,0.139851212501526,0.0,0.0,0.0,3.80622839927673,-0.168417930603027,0.0297298952937126,0.0,0.0,0.0,0.0,0.0,0.0,-0.218943372368813,0.0,0.0294627826660872,4.58496236801147,2.75469398498535,0.0723711773753166,,0.0,0.055390790104866,0.0,0.0,0.0,3.75595569610596,0.0,1.85950410366058,-0.0212198682129383,0.0584451928734779,4.68645620346069,0.0,0.0,109.0,0.0,0.0,,0.0,3.0,0.0785674229264259,0.0,188.0,0.0,0.0,,0.281063169240952,0.0,0.0,0.0,0.449220955371857,2.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,2.00685381889343,0.0,0.0,0.0,0.0,1.0,9.30096530914307,0.0 +InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.0,11.1460838317871,0.0,0.0,0.800000011920929,2.93109703063965,11.1552791595459,1129.09997558594,32.6839714050293,0.0,0.0,0.288675129413605,7.28762435913086,0.0,29.7901458740234,0.0,124.0,1241.14343261719,0.0,5.72664833068848,2.0,44.4582748413086,0.0,0.851455628871918,0.0,5.14957237243652,46.3630905151367,4.0,0.0,0.144337564706802,3.0,1482.58923339844,4.06251955032349,1.44224953651428,0.0,0.0,0.0,1981.23522949219,2.37953448295593,54.2169647216797,0.0,0.0,2254.93408203125,0.0,4.0,0.908560276031494,0.0,2305.02514648438,0.0,0.0,0.0,0.0,1.214390873909,0.0,4.13085174560547,0.0,1.68843078613281,0.0,0.0,1.65458810329437,2.19697690010071,0.0,0.0,0.0,12.8761119842529,0.0,0.792937934398651,7.43707180023193,0.0134987309575081,0.444444447755814,0.0,5.76447439193726,0.0,0.114049226045609,0.0,0.0,3.48698663711548,0.0,0.0,0.0,0.0,2.42873668670654,0.0,0.0,0.0,0.0,0.00449957698583603,1.75879836082458,1.0,0.0,0.0,0.0,0.0,20.3136005401611,0.493581712245941,0.0,1.0,1.10155487060547,0.0,0.0,0.288675129413605,8.13148307800293,-0.170832335948944,0.591061413288116,1.86821699142456,0.0,0.0,0.20412415266037,0.0,0.0,0.0108761722221971,0.977589190006256,0.0,5.58496236801147,4.66341161727905,0.0867291912436485,,0.125,0.131026595830917,0.0,0.0,0.0,6.3134708404541,0.0,5.25,-0.111463263630867,0.161929473280907,10.0939531326294,0.0,0.288675129413605,344.0,0.0,0.0,,0.20412415266037,0.0,0.0,0.0,1212.0,0.0,0.0,94.879997253418,0.206930264830589,0.0,0.0,4.0,0.309608340263367,0.0,0.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,6.14874696731567,38.0,0.0,0.0,12.1425800323486,0.0,1.0,1.43882024288177,0.0,4.0,18.0685501098633,0.0 +InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.0,8.41483306884766,0.0,1.0,0.800000011920929,1.83601915836334,7.73736953735352,919.090026855469,40.8942909240723,3.0,0.0,0.176776692271233,5.3864049911499,1.0,35.3296318054199,0.0,86.0,919.710266113281,0.0,4.74306106567383,0.0,47.9356880187988,0.0,0.232307806611061,0.0,2.50629878044128,45.9042587280273,0.0,0.0,0.0,0.0,1027.70361328125,1.75903356075287,0.0,0.0,0.0,1.0,1373.42907714844,1.14079391956329,47.194896697998,0.0,0.0,1258.90380859375,0.0,6.0,0.0,0.0,1182.51647949219,1.0,0.0,0.0,0.0,1.96970462799072,0.0,1.31037068367004,0.0,2.91729664802551,0.0,0.0,0.0,2.16329979896545,0.0,0.0,0.0,13.258228302002,0.0,1.3830189704895,8.55629634857178,0.111803397536278,0.444444447755814,0.0,6.84887742996216,0.0,0.087012030184269,0.0,0.0,4.4767689704895,0.0,0.0,0.0,0.0,3.38680577278137,0.0,0.0,0.0,0.0,0.0,1.20200943946838,0.0,0.0,0.0,1.5,0.0,16.0555553436279,0.615638494491577,0.0,4.0,0.862745940685272,0.916486442089081,0.0,0.0,6.96320009231567,-0.57784241437912,0.492608159780502,1.89148318767548,0.0,0.0,0.0,0.0,0.0,0.52204954624176,3.10068774223328,0.0223606806248426,5.16992521286011,3.13563370704651,-0.417665988206863,,0.0,0.0473932810127735,0.0,0.0,0.0,5.30066108703613,0.0,4.56599283218384,0.249384582042694,0.068327285349369,5.20717239379883,0.0,0.0,250.0,0.0,0.0,,0.0,0.0,0.0962250456213951,0.0,630.0,0.0,0.0,,0.219821989536285,0.0,0.0,2.0,0.308012455701828,0.0,0.0,0.5,1.0,0.0,1.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,24.0,3.0,0.0,1.08738040924072,3.0,0.0,0.0,0.0,2.0,13.7591485977173,0.0 +InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,3.3938467502594,0.0,0.0,0.333333343267441,0.288675129413605,2.74318218231201,358.010009765625,7.35998821258545,0.0,0.0,0.0,1.89384686946869,0.0,7.16618537902832,0.0,30.0,327.382263183594,0.0,1.30671286582947,0.0,8.33237075805664,0.0,0.0,0.0,0.901047587394714,5.33237028121948,0.0,0.0,0.0,0.0,338.857635498047,0.20412415266037,0.0,0.0,0.0,0.0,374.345489501953,0.0,1.16618525981903,0.0,0.0,222.997207641602,0.0,0.0,0.0,0.0,36.6865196228027,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,4.69023466110229,0.0,0.16666667163372,3.14982986450195,0.0,0.25,0.0,2.39809012413025,0.0,0.0,0.0,0.0,1.64982986450195,0.0,0.0,0.0,0.0,1.13416683673859,0.0,1.0,0.0,0.0,0.0,0.779039084911346,0.0,0.0,0.0,0.0,0.0,5.14285707473755,0.0269772820174694,0.0,0.0,0.117851130664349,0.0,0.0,0.0,2.34375,-0.00865923427045345,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.00447217142209411,0.0,0.0,3.80735492706299,0.40824830532074,-0.000343292398611084,,0.0,0.102062076330185,0.0,0.0,0.0,0.433012694120407,0.0,1.5,-1.39431194838835e-05,0.0589255653321743,0.40824830532074,0.0,0.0,45.0,0.0,0.0,,0.0,0.0,0.0,0.0,42.0,0.0,0.0,26.0200004577637,0.102062076330185,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.08364343643188,5.0,0.0,0.0,3.04182171821594,0.0,0.0,0.0,0.0,5.0,5.11288404464722,0.0 +InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.0,12.7910432815552,0.0,0.0,1.0,2.59413981437683,11.8921804428101,1602.07995605469,34.963996887207,3.0,0.0,0.288675129413605,8.64403343200684,0.0,32.4023704528809,0.0,132.0,1274.52160644531,0.0,6.19739151000977,7.0,49.2327117919922,0.0,0.599679350852966,0.0,4.8188362121582,45.8591232299805,1.0,0.0,0.144337564706802,3.0,1420.25952148438,3.2749879360199,0.0,1.0,0.0,0.0,1830.50512695312,2.24048924446106,39.268424987793,0.825481832027435,0.0,1786.90966796875,0.0,6.0,0.0,0.0,1539.92749023438,0.0,0.0,0.0,0.0,0.878164649009705,0.0,3.43569183349609,0.0,0.883155941963196,0.0,0.0,1.08554196357727,0.870188176631927,0.0,0.0,0.0,14.9542226791382,0.0,0.572224676609039,8.43760871887207,0.0134987309575081,0.5,0.0,5.73746776580811,0.0,0.0553561411798,0.0,0.0,3.49682211875916,0.0,0.0,0.0,0.0,2.00204133987427,0.0,0.0,0.0,0.0,0.00449957698583603,1.24787724018097,1.0,0.0,0.0,0.608220219612122,0.0,23.2806129455566,0.927669405937195,0.0,2.0,0.628140270709991,0.142857149243355,0.0,0.0,11.2534627914429,-0.527868390083313,0.361430644989014,3.235999584198,0.0,0.0,0.0,0.0,0.0,0.0336593836545944,2.03771543502808,0.0,5.75488758087158,4.1889476776123,0.0592055059969425,,0.140028014779091,0.0492943525314331,0.0,0.0,0.0,4.94328117370605,0.0,8.09951305389404,-0.0322347283363342,0.0422228537499905,5.85124635696411,0.0,0.0,754.0,0.0,0.0,,0.0,1.0,0.0,0.0,2356.0,0.0,0.0,57.6500015258789,0.16666667163372,0.0,0.0,4.0,0.218443363904953,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,8.97106170654297,37.0,0.0,0.0,14.4580173492432,1.0,0.0,1.54814040660858,0.0,3.0,19.8635959625244,0.0 +InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0,2.80806040763855,0.0,0.0,1.0,0.288675129413605,1.92166829109192,139.029998779297,8.32340717315674,0.0,0.0,0.0,1.39384686946869,0.0,5.99627590179443,0.0,20.0,140.110855102539,0.0,0.288675129413605,0.0,6.32836771011353,0.0,0.0,0.0,0.0,6.21312189102173,0.0,0.0,0.0,0.0,130.602203369141,0.0,0.908560276031494,0.0,0.0,0.0,119.19588470459,0.0,1.77446901798248,0.0,0.0,72.5615386962891,0.0,2.0,0.0,0.0,14.5547018051147,0.0,3.0,0.0,0.0,0.115470051765442,0.0,0.0,0.0,0.0258198883384466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.33320450782776,0.0,0.129099443554878,1.707151055336,0.0,0.5,0.0,1.01897192001343,0.0,0.0,0.0,0.0,0.421498209238052,0.0,0.0,0.0,0.0,0.0577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.285273432731628,0.0,0.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.0475455746054649,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.142636716365814,0.0,0.0,3.58496260643005,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,3.0,0.0475455746054649,0.0,0.0,0.0,0.0,29.0,0.0,0.0,,0.0,0.0,0.0,0.0,31.0,0.0,0.0,60.689998626709,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,4.99156379699707,0.0 +InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.0,8.29334831237793,0.0,2.0,0.75,2.44306230545044,8.84394073486328,655.049987792969,35.3344345092773,0.0,0.0,0.20412415266037,7.66134548187256,0.0,25.0662136077881,0.0,108.0,1334.72875976562,0.0,6.22451829910278,3.0,41.242805480957,0.0,1.09219539165497,0.0,4.30947589874268,42.958797454834,2.0,0.0,0.235702261328697,0.0,1662.33947753906,2.95137143135071,0.25,2.0,0.0,0.0,2409.38549804688,1.57623195648193,43.4339790344238,0.0,0.0,2202.01806640625,0.0,2.0,0.0,0.0,1665.06970214844,0.0,0.0,0.0,0.0,3.17748928070068,0.0,3.78929138183594,0.0,3.86199474334717,0.0,0.0,3.67097783088684,4.3005895614624,0.0,0.0,0.0,11.4706544876099,0.0,1.73357236385345,6.40211963653564,0.176776692271233,0.428571432828903,0.0,6.28722429275513,0.0,0.511588871479034,0.0,0.0,4.51534080505371,0.0,0.0,0.0,0.0,3.02415728569031,0.0,0.0,0.0,0.0,0.120663210749626,1.74781429767609,2.0,0.0,0.0,0.0,0.0,13.0050001144409,0.382959961891174,0.0,2.0,1.05126416683197,0.333333343267441,0.0,0.176776692271233,3.76470589637756,-0.179273262619972,0.541323840618134,1.84957933425903,0.0,0.0,0.530330061912537,0.0,0.0,0.149374455213547,2.58640933036804,0.425698399543762,5.16992521286011,5.82714796066284,-0.264866024255753,,2.82842707633972,0.481943398714066,0.0,0.0,0.0,9.2583703994751,0.0,1.59933364391327,0.203608289361,0.951298296451569,13.1276941299438,1.0,0.176776692271233,226.0,0.0,0.0,,0.557677507400513,2.0,0.487938940525055,2.0,542.0,0.0,0.0,,1.03428184986115,0.0,0.0,3.0,2.47626256942749,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.79389321804047,31.0,0.0,0.0,8.43566703796387,0.0,1.0,2.55577230453491,0.0,1.0,13.2925291061401,0.0 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,0.0,14.4337778091431,0.0,1.0,0.875,3.42946171760559,14.0560998916626,1279.11999511719,49.0001564025879,3.0,0.0,0.288675129413605,10.3331909179688,0.0,39.6269454956055,0.0,156.0,1591.83251953125,0.0,7.70789813995361,6.0,63.1279373168945,0.0,1.0053938627243,0.0,6.11639213562012,66.6871337890625,4.0,0.0,0.144337564706802,3.0,1843.15112304688,4.14371347427368,1.19526600837708,2.0,0.0,0.0,2533.02392578125,2.80470061302185,62.3091430664062,2.51648926734924,0.0,2661.71948242188,0.0,4.0,0.0,0.0,2440.25073242188,0.0,0.0,0.0,0.0,1.52536106109619,0.0,9.61941909790039,0.0,1.61464357376099,0.0,0.0,1.7189462184906,1.80683732032776,0.0,0.0,0.0,16.8212966918945,0.0,0.889720618724823,9.02097034454346,0.0134987309575081,0.466666668653488,0.0,6.38787317276001,0.0,0.135352298617363,0.0,0.0,4.08555507659912,0.0,0.0,0.0,0.0,2.47410488128662,0.0,0.0,0.0,0.0,0.00449957698583603,1.63108313083649,1.0,0.0,0.0,0.608220219612122,0.0,27.24609375,1.09509515762329,0.0,2.0,0.844091057777405,0.200000002980232,0.0,0.0,11.9234399795532,-0.522714614868164,0.421808898448944,1.90837526321411,0.0,0.0,0.0,0.0,0.0,0.0322687290608883,3.19724225997925,0.0,5.95419645309448,6.20348310470581,0.157793343067169,,0.161164596676826,0.0481125228106976,0.0,0.0,0.0,7.84810161590576,0.0,7.77520656585693,-0.699231564998627,0.0817336365580559,10.9435710906982,0.0,0.0,724.0,0.0,0.0,,0.0,2.0,0.0,0.0,2848.0,0.0,0.0,107.650001525879,0.136082768440247,0.0,0.0,6.0,0.276854544878006,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,4.53731298446655,49.0,0.0,0.0,16.348331451416,0.0,0.0,1.54431998729706,0.0,1.0,23.3445701599121,0.0 +InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.0,8.8979959487915,0.0,0.0,1.0,1.9415180683136,8.18744468688965,1339.06005859375,33.4615631103516,2.0,0.0,0.176776692271233,5.51601457595825,0.0,32.4831008911133,0.0,90.0,1049.50805664062,0.0,4.93580198287964,3.0,39.388542175293,0.0,0.117851130664349,0.0,2.7502920627594,42.2247505187988,1.0,0.0,0.0,0.0,1150.36511230469,2.05519866943359,0.0,0.0,1.0,1.0,1488.306640625,1.06612694263458,36.9753074645996,1.0,0.0,1451.59204101562,0.0,5.0,0.0,0.0,1271.87658691406,0.0,0.0,0.0,0.0,1.48969662189484,0.0,1.89484846591949,0.0,2.05764985084534,0.0,0.0,0.0,1.73209011554718,0.0,0.0,0.0,13.1371536254883,0.0,0.891286194324493,7.87600564956665,0.0228331927210093,0.5,0.0,5.69394445419312,0.0,0.102062076330185,0.0,0.0,3.67634153366089,0.0,0.0,0.0,0.0,2.59409713745117,0.0,0.0,0.0,0.0,0.0,1.21840238571167,0.0,0.0,0.0,0.5,0.0,17.0526313781738,0.468803346157074,0.0,5.0,0.812628924846649,1.52452218532562,0.0,0.0,7.69526624679565,-0.457527846097946,0.385160058736801,4.24505424499512,0.0,0.0,0.0,0.0,0.0,0.427966684103012,4.96909332275391,0.0,5.24792766571045,2.866854429245,-0.195946782827377,,0.0,0.0240562614053488,0.0,0.0,0.0,5.26436519622803,0.0,5.47919130325317,-0.0673527270555496,0.0633399710059166,5.40619039535522,0.0,0.0,289.0,0.0,0.0,,0.0,0.0,0.0,0.0,738.0,0.0,0.0,82.6699981689453,0.0680413842201233,0.0,0.0,3.0,0.164266422390938,0.0,0.0,0.0,6.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.93097877502441,26.0,0.0,0.0,6.11400985717773,0.0,0.0,0.0,0.0,1.0,14.4662551879883,0.0 +InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,,7.70190715789795,,,0.800000011920929,0.743570029735565,6.14408445358276,660.039978027344,19.0978755950928,,0.0,0.0,4.8246955871582,,17.9925518035889,,72.0,771.171447753906,,3.94007611274719,4.0,23.5414905548096,0.0,0.248005643486977,,2.69946551322937,25.3209190368652,,0.0,0.0,,855.117126464844,1.52689099311829,0.200000002980232,2.0,,,1091.85131835938,0.939217805862427,26.6492881774902,1.26491105556488,,1121.61254882812,,4.0,0.0,,968.364685058594,,,0.0,,0.505391359329224,0.0,3.96540641784668,,0.676681220531464,,0.0,0.0,0.716039001941681,,,,9.35660743713379,0.0,0.227670907974243,5.13541078567505,0.0,0.444444447755814,0.0,2.98652410507202,0.0,0.0448895953595638,,0.0,1.91775572299957,0.0,,0.0,,1.25680637359619,0.0,0.0,,,0.0,0.739975929260254,0.0,,0.0,0.200000002980232,,14.0625,0.536951541900635,,2.0,0.347360581159592,0.111111111938953,0.0,0.0,7.34999990463257,-0.324329912662506,0.168736919760704,2.58189058303833,,,0.0,,,0.171613126993179,1.83659911155701,0.0,5.0,1.94548285007477,-0.0731874480843544,,0.0,0.0277777779847383,,0.0,0.0,3.19577264785767,,4.07679986953735,-0.299447894096375,0.0277777779847383,4.3730788230896,0.0,0.0,210.0,0.0,0.0,,0.0,2.0,0.0,0.0,446.0,0.0,,52.5999984741211,0.0833333358168602,0.0,,2.0,0.0962250456213951,0.0,,0.0,4.0,0.0,0.0,,0.0,0.0,,,,2.0,,0.0,,0.0,4.75757694244385,22.0,0.0,0.0,9.16719913482666,0.0,0.0,0.0,,2.0,11.9662551879883, +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,8.65059566497803,0.0,1.0,1.0,0.885265052318573,6.84548091888428,1138.0400390625,27.6216793060303,1.0,0.0,0.0,5.72040605545044,0.0,21.446569442749,0.0,82.0,1147.6552734375,0.0,4.39829254150391,3.0,27.2214088439941,0.0,0.275708943605423,0.0,3.44876575469971,34.5335540771484,1.0,0.0,0.0,0.0,1290.78405761719,2.08665728569031,0.0,1.0,0.0,0.0,1707.10131835938,1.09568989276886,34.8369598388672,0.25,0.0,1881.43640136719,0.0,5.0,0.0,0.0,1727.98400878906,0.0,0.0,0.0,0.0,1.05579257011414,0.0,3.30192732810974,0.0,1.60421061515808,0.0,0.0,0.0,1.97361660003662,0.0,0.0,0.0,11.9580812454224,0.0,0.445908010005951,6.71203660964966,0.0,0.5,0.0,4.28075504302979,0.0,0.0976826399564743,0.0,0.0,3.04065036773682,0.0,0.0,0.0,0.0,2.05148530006409,0.0,0.0,0.0,0.0,0.0,1.33353197574615,0.0,0.0,0.0,0.0,0.0,16.0555553436279,0.432650119066238,0.0,3.0,0.709822356700897,0.458566069602966,0.0,0.0,8.22684288024902,-0.269008189439774,0.34363466501236,5.12924671173096,0.0,0.0,0.0,0.0,0.0,0.0833171755075455,3.5051908493042,0.0,5.16992521286011,2.42945027351379,-0.0573966428637505,,0.0,0.0240562614053488,0.0,0.0,0.0,4.09444189071655,0.0,4.26666688919067,0.00474082585424185,0.0518248938024044,6.00496006011963,0.0,0.0,220.0,0.0,0.0,,0.0,1.0,0.0,0.0,585.0,0.0,0.0,29.5400009155273,0.0680413842201233,0.0,0.0,3.0,0.155437618494034,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.81049728393555,27.0,0.0,0.0,10.6467142105103,0.0,1.0,0.0,0.0,4.0,13.5436058044434,0.0 +InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.0,8.6850700378418,0.0,0.0,0.857142865657806,0.804737865924835,6.91388463973999,919.049987792969,21.4578647613525,2.0,0.0,0.0,5.45201110839844,0.0,20.3249225616455,0.0,80.0,823.263610839844,0.0,3.80665445327759,3.0,26.0400447845459,0.0,0.235702261328697,0.0,2.85095953941345,27.7602214813232,2.0,0.0,0.0,0.0,890.852600097656,1.79790842533112,0.142857149243355,2.0,0.0,0.0,1091.48815917969,1.27131330966949,23.9298534393311,1.06904494762421,0.0,1080.42260742188,0.0,5.0,0.0,0.0,897.982177734375,0.0,0.0,0.0,0.0,0.430390179157257,0.0,2.40685200691223,0.0,0.451420277357101,0.0,0.0,0.0,0.458333313465118,0.0,0.0,0.0,10.6406850814819,0.0,0.231216385960579,5.98922491073608,0.0,0.461538463830948,0.0,3.70395278930664,0.0,0.0246471762657166,0.0,0.0,2.08288264274597,0.0,0.0,0.0,0.0,1.1821516752243,0.0,0.0,0.0,0.0,0.0,0.748760044574738,0.0,0.0,0.0,0.142857149243355,0.0,16.0555553436279,0.616407215595245,0.0,2.0,0.382964849472046,0.0769230797886848,0.0,0.0,8.99173545837402,-0.3604776263237,0.19477005302906,2.83364534378052,0.0,0.0,0.0,0.0,0.0,0.0494488775730133,1.29867160320282,0.0,5.16992521286011,2.04044008255005,0.0142982397228479,,0.0,0.0215165745466948,0.0,0.0,0.0,2.58874797821045,0.0,5.68047332763672,0.0943795740604401,0.0215165745466948,3.03473854064941,0.0,0.0,336.0,0.0,0.0,,0.0,2.0,0.0,0.0,721.0,0.0,0.0,,0.0833333358168602,0.0,0.0,2.0,0.0962250456213951,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.98904466629028,23.0,0.0,0.0,9.0792064666748,1.0,0.0,0.0,0.0,4.0,13.3804693222046,0.0 +InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,0.0,10.9485082626343,0.0,0.0,1.0,2.38902163505554,10.5998106002808,863.070007324219,32.9456062316895,0.0,0.0,0.288675129413605,8.17261028289795,0.0,35.3634338378906,1.0,122.0,1611.57250976562,0.0,6.48517751693726,10.0,44.3205490112305,0.0,0.652834713459015,0.0,5.40375137329102,44.0454406738281,2.0,0.0,0.144337564706802,0.0,1881.17858886719,3.66796112060547,1.5,0.0,0.0,0.0,2662.93310546875,2.82216215133667,38.0454406738281,0.0,0.0,2637.3544921875,0.0,0.0,0.0,0.0,2147.30981445312,0.0,2.0,0.0,0.0,1.33779466152191,0.0,5.63006162643433,0.0,1.52228581905365,0.0,0.0,0.0,1.74407553672791,0.0,0.0,0.0,12.245964050293,0.0,0.790209114551544,7.45955228805542,0.0323152802884579,0.5,0.0,5.62574052810669,0.0,0.131484463810921,0.0,0.0,3.73855066299438,2.0,0.0,0.0,0.0,2.43786215782166,0.0,0.0,0.0,0.0,0.0107717597857118,1.69425964355469,0.0,0.0,0.0,0.0,0.0,17.8111991882324,0.38459050655365,0.0,0.0,0.939475119113922,0.0,0.0,0.0,7.48611116409302,-0.111025385558605,0.576150417327881,0.0,0.0,0.0,0.0,0.0,0.0,-0.104401804506779,0.0,0.0,5.52356195449829,4.14052724838257,-0.00506837386637926,,0.0,0.0769646093249321,0.0,0.0,0.0,5.68380975723267,0.0,4.34567880630493,0.0955254063010216,0.103810988366604,7.66769027709961,0.0,0.0,453.0,0.0,0.0,,0.0,0.0,0.0,0.0,1236.0,0.0,0.0,107.699996948242,0.225659012794495,0.0,0.0,4.0,0.366992384195328,0.0,0.0,1.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,10.8801965713501,36.0,0.0,0.0,17.2312812805176,0.0,0.0,0.0,0.0,0.0,16.4493827819824,0.0 +InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.0,6.65059566497803,0.0,0.0,0.800000011920929,0.6910440325737,5.06383609771729,347.070007324219,17.7633590698242,1.0,0.0,0.0,3.54420948028564,0.0,15.5468530654907,0.0,56.0,519.741088867188,0.0,2.69957900047302,0.0,18.6816806793213,0.0,0.117851130664349,0.0,1.28518486022949,19.9307346343994,0.0,1.0,0.0,0.0,538.535583496094,0.6305792927742,0.25,1.0,0.0,0.0,616.236511230469,0.294512152671814,21.285530090332,0.40824830532074,0.0,608.035522460938,0.0,2.0,0.0,0.0,541.029602050781,0.0,2.0,1.0,0.0,0.224165916442871,0.0,1.65096366405487,0.0,0.223265647888184,0.0,0.0,0.0,0.162394344806671,0.0,0.0,0.0,7.7986364364624,0.0,0.150623053312302,3.67940449714661,0.0,0.444444447755814,0.0,1.9440233707428,0.0,0.0111803403124213,0.0,0.721124768257141,1.00571620464325,0.0,0.0,0.0,0.0,0.526973247528076,0.0,0.0,0.0,0.0,0.0,0.200148522853851,0.0,0.0,0.0,0.0,0.0,14.0,0.561537504196167,0.0,2.0,0.0807488411664963,0.111111111938953,0.0,0.0,8.31999969482422,-0.271026283502579,0.0330535732209682,1.03394627571106,0.0,0.0,0.0,0.0,0.0,0.0140708051621914,1.38959658145905,0.0,4.80735492706299,1.40924251079559,-0.213020637631416,,0.0,0.0,0.0,0.0,0.0,2.08358860015869,0.0,6.1875,0.333767771720886,0.0,2.03531241416931,0.0,0.0,174.0,0.0,1.0,,0.0,3.0,0.0,0.0,344.0,0.0,0.0,110.559997558594,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.965489387512207,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.16666667163372,16.0,0.0,0.0,2.2941734790802,0.0,0.0,0.0,0.0,1.0,10.9746913909912,0.0 +InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,5.51516723632812,0.0,0.0,1.0,1.49578189849854,4.92341566085815,493.049987792969,20.3966674804688,1.0,1.0,0.25,3.20450711250305,0.0,16.0557765960693,0.0,50.0,637.70361328125,0.0,1.30997800827026,0.0,21.5552196502686,0.0,0.0,0.0,0.719861328601837,16.3555641174316,0.0,0.0,0.0,0.0,651.527893066406,0.615999102592468,0.0,1.0,1.0,0.0,762.169738769531,0.31856843829155,12.0512313842773,0.5,0.0,582.986389160156,0.0,2.0,0.0,0.0,389.864227294922,0.0,1.0,0.0,0.0,1.82388865947723,0.0,0.0,0.0,1.03849744796753,0.0,0.0,0.25,0.300362586975098,0.0,0.0,0.0,8.55198383331299,0.0,1.64897918701172,4.66511678695679,0.353553384542465,0.5,0.0,4.09999752044678,0.0,0.0,0.0,0.0,2.37295699119568,0.0,0.0,0.0,0.0,0.442390441894531,0.0,0.0,0.0,0.0,0.0,0.196669667959213,1.0,0.0,0.0,0.0,0.0,12.0,0.290997445583344,0.0,4.0,0.120067939162254,1.37001347541809,0.0,0.0,5.61224508285522,-0.213393092155457,0.0668714940547943,1.43721640110016,0.0,0.0,0.0,0.0,0.0,0.0626395270228386,0.961124539375305,0.0,4.58496236801147,1.94990611076355,0.0446662381291389,,2.14913988113403,0.0,0.0,0.0,0.0,1.55556845664978,0.0,6.25,-0.0251282285898924,0.0,0.837906002998352,0.0,0.0,135.0,0.0,0.0,,0.0,1.0,0.0,0.0,233.0,0.0,0.0,79.4800033569336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,12.0,0.0,0.0,0.333333343267441,0.0,0.0,1.0,0.0,0.0,9.61288452148438,0.0 +InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,0.0,12.4179229736328,0.0,3.0,0.857142865657806,1.92723095417023,11.3063735961914,1031.08996582031,52.1271514892578,0.0,0.0,0.0,9.57447910308838,0.0,35.8764953613281,0.0,136.0,2032.32336425781,0.0,8.0888671875,6.0,55.3923835754395,0.0,0.486467778682709,0.0,6.43694400787354,66.8488464355469,1.0,1.0,0.0,0.0,2418.95092773438,4.1516056060791,0.25,0.0,0.0,0.0,3443.98071289062,2.75128197669983,73.7549896240234,0.0,0.0,3753.93896484375,0.0,2.0,0.0,0.0,3420.6572265625,0.0,1.0,1.0,0.0,2.01674127578735,0.0,10.8713521957397,0.0,2.89702010154724,0.0,0.0,0.0,3.62283039093018,0.0,0.0,0.0,15.4774780273438,0.0,0.992327034473419,8.70614337921143,0.0,0.461538463830948,0.0,6.79236841201782,0.0,0.194404438138008,0.0,0.267261236906052,4.88291597366333,0.0,0.0,0.16666667163372,0.0,3.45775604248047,0.0,0.0,0.0,0.0,0.0,2.33010578155518,0.0,0.0,0.0,0.0,0.0,20.7270412445068,0.576748669147491,0.0,0.0,1.30397474765778,0.0,0.0,0.0,9.0,-0.24279797077179,0.708503007888794,0.0,0.0,0.0,0.0,0.0,0.0,0.0229238122701645,0.0,0.0,5.70043992996216,4.55821561813354,-0.0488414578139782,,0.0,0.0714328810572624,0.0,0.0,0.0,7.69438123703003,0.0,4.54321002960205,-0.076599232852459,0.147059231996536,11.3360910415649,0.0,0.0,534.0,0.0,1.0,,0.0,1.0,0.0,0.0,1601.0,0.0,0.0,,0.206930264830589,0.0,0.0,6.0,0.482073456048965,0.0,0.0,0.333333343267441,10.0,2.0,2.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,6.87475109100342,45.0,0.0,0.0,20.3441314697266,0.0,1.0,0.0,0.0,1.0,18.8445701599121,0.0 +InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,9.59575366973877,0.0,0.0,1.0,1.03224515914917,7.82660627365112,916.059997558594,24.6468143463135,3.0,0.0,0.0,5.97696113586426,0.0,22.9888286590576,0.0,90.0,920.075134277344,0.0,4.66928100585938,4.0,30.31223487854,0.0,0.248005643486977,0.0,3.28544139862061,32.2019500732422,3.0,0.0,0.0,0.0,1016.77294921875,1.86520433425903,0.512992799282074,3.0,0.0,0.0,1289.36865234375,1.25108897686005,32.9776573181152,2.3292121887207,0.0,1331.41723632812,0.0,5.0,0.0,0.0,1196.66528320312,0.0,0.0,0.0,0.0,0.571114242076874,0.0,4.32963848114014,0.0,0.732654929161072,0.0,0.0,0.0,0.738219618797302,0.0,0.0,0.0,11.3802108764648,0.0,0.286596477031708,6.18588733673096,0.0,0.5,0.0,3.64720773696899,0.0,0.0448895953595638,0.0,0.0,2.26876330375671,0.0,0.0,0.0,0.0,1.45283901691437,0.0,0.0,0.0,0.0,0.0,0.817119419574738,0.0,0.0,0.0,0.608220219612122,0.0,18.0499992370605,0.841797649860382,0.0,2.0,0.387391597032547,0.0833333358168602,0.0,0.0,9.84959983825684,-0.488200962543488,0.204248741269112,2.4896399974823,0.0,0.0,0.0,0.0,0.0,0.0936347544193268,1.79132831096649,0.0,5.32192802429199,2.35373115539551,0.15624988079071,,0.0,0.0277777779847383,0.0,0.0,0.0,3.59164381027222,0.0,6.11999988555908,-0.528618216514587,0.0277777779847383,4.83167171478271,0.0,0.0,354.0,0.0,0.0,,0.0,3.0,0.0,0.0,891.0,0.0,0.0,78.9000015258789,0.0833333358168602,0.0,0.0,2.0,0.0962250456213951,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.29627513885498,27.0,0.0,0.0,11.0235061645508,0.0,0.0,0.0,0.0,3.0,14.9578189849854,0.0 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,6.70190715789795,0.0,0.0,0.75,0.743570029735565,5.38323068618774,394.040008544922,17.0978755950928,2.0,0.0,0.0,4.62456274032593,0.0,15.9925518035889,0.0,64.0,651.363159179688,0.0,3.2067391872406,4.0,20.8773059844971,0.0,0.248005643486977,0.0,2.44273996353149,23.3209190368652,2.0,0.0,0.0,0.0,729.574279785156,1.28027105331421,0.200000002980232,2.0,0.0,0.0,945.051940917969,0.625942349433899,21.9851036071777,1.26491105556488,0.0,945.112548828125,0.0,0.0,0.0,0.0,727.098876953125,0.0,0.0,0.0,0.0,0.529799103736877,0.0,3.96540641784668,0.0,0.661310255527496,0.0,0.0,0.0,0.67640632390976,0.0,0.0,0.0,7.9423942565918,0.0,0.227670907974243,3.96034336090088,0.0,0.428571432828903,0.0,2.52874708175659,0.0,0.0448895953595638,0.0,0.0,1.73768270015717,0.0,0.0,0.0,0.0,1.05902874469757,0.0,0.0,0.0,0.0,0.0,0.636608183383942,0.0,0.0,0.0,0.200000002980232,0.0,12.0714282989502,0.553156614303589,0.0,2.0,0.255171269178391,0.142857149243355,0.0,0.0,5.77777767181396,-0.352469772100449,0.105044350028038,1.61641240119934,0.0,0.0,0.0,0.0,0.0,0.210091382265091,2.41710042953491,0.0,4.80735492706299,2.08355402946472,-0.103014186024666,,0.0,0.0277777779847383,0.0,0.0,0.0,3.09615325927734,0.0,2.99432897567749,-0.278837144374847,0.0277777779847383,4.18144035339355,0.0,0.0,148.0,0.0,0.0,,0.0,2.0,0.0,0.0,295.0,0.0,0.0,52.5999984741211,0.0833333358168602,0.0,0.0,2.0,0.0962250456213951,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.96540641784668,20.0,0.0,0.0,6.87156677246094,0.0,0.0,0.0,0.0,0.0,10.5520420074463,0.0 +InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,,6.44948959350586,,,1.0,0.40824830532074,5.24377393722534,469.010009765625,13.3599882125854,,0.0,0.0,4.11615657806396,,14.3323707580566,,62.0,739.75537109375,,3.31708836555481,10.0,17.6647415161133,0.0,0.0,,2.63299322128296,14.664740562439,,0.0,0.0,,814.43408203125,1.23148417472839,0.0,0.0,,,995.543273925781,0.833333313465118,10.3323707580566,0.0,,833.965148925781,,0.0,0.0,,588.9658203125,,,0.0,,0.27578341960907,0.0,0.5,,0.359116762876511,,0.0,0.0,0.364411175251007,,,,7.27350282669067,0.0,0.16666667163372,4.32136726379395,0.0,0.5,0.0,2.85705089569092,0.0,0.0,,0.0,1.83625328540802,0.0,,0.0,,1.20963907241821,0.0,0.0,,,0.0,0.78468644618988,0.0,,0.0,0.0,,9.55102062225342,0.0605813190340996,,0.0,0.286372244358063,0.0,0.0,0.0,5.02422142028809,-0.0269705187529325,0.160375073552132,0.0,,,0.0,,,-0.00903643202036619,0.0,0.0,4.70043992996216,0.813052535057068,0.00390532868914306,,0.0,0.0641500279307365,,0.0,0.0,1.27903914451599,,3.0,0.00158346409443766,0.0320750139653683,1.57908487319946,0.0,0.0,174.0,0.0,0.0,,0.0,0.0,0.0,0.0,264.0,0.0,,12.0299997329712,0.20412415266037,0.0,,2.0,0.144337564706802,0.0,,0.0,12.0,1.0,0.0,,0.0,0.0,,,,0.0,,0.0,,0.0,13.9952611923218,14.0,0.0,0.0,8.07939052581787,0.0,0.0,0.0,,0.0,8.93287467956543, +InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,0.0,11.55774974823,0.0,0.0,1.0,1.08861255645752,9.35451412200928,2812.06005859375,28.6468143463135,2.0,0.0,0.0,7.17444276809692,0.0,26.6567363739014,0.0,106.0,1141.31848144531,0.0,4.915123462677,0.0,33.7595710754395,0.0,0.310875236988068,0.0,3.22343325614929,34.8611717224121,1.0,0.0,0.0,0.0,1210.48791503906,1.98290681838989,1.18558597564697,1.0,0.0,0.0,1412.19299316406,1.21033012866974,28.5377655029297,2.21305155754089,0.0,1283.88391113281,0.0,3.0,0.0,0.0,1117.74987792969,0.0,3.0,0.0,0.0,0.792209148406982,0.0,4.32963848114014,0.0,0.89466255903244,0.0,0.0,0.0,0.784355700016022,0.0,0.0,0.0,14.8610677719116,0.0,0.434377789497375,9.37305450439453,0.0,0.5,0.0,6.68467664718628,0.0,0.0723477751016617,0.0,0.0,4.4690318107605,0.0,0.0,0.0,0.0,2.88983988761902,0.0,0.0,0.0,0.0,0.0,1.71282732486725,0.0,0.0,0.0,0.25,0.0,22.0416660308838,0.743053436279297,0.0,1.0,0.997945070266724,0.0,0.0,0.0,13.2366228103638,-0.245461076498032,0.587372779846191,2.17354345321655,0.0,0.0,0.0,0.0,0.0,-0.271552234888077,0.3462053835392,0.0555555559694767,5.58496236801147,2.53502583503723,0.193350970745087,,0.0,0.0817654132843018,0.0,0.0,0.0,3.32755064964294,0.0,9.33333301544189,-0.0558077432215214,0.0768247172236443,3.77308320999146,0.0,0.0,669.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,1888.0,0.0,0.0,,0.248005643486977,0.0,0.0,0.0,0.302175432443619,0.0,0.0,0.0,14.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.9496774673462,28.0,0.0,0.0,9.08999061584473,0.0,0.0,0.0,0.0,12.0,17.7862453460693,0.0 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,0.0,14.4337778091431,0.0,1.0,1.0,3.42946171760559,14.0560998916626,1279.11999511719,49.0001564025879,3.0,0.0,0.288675129413605,10.3176755905151,0.0,39.6269454956055,0.0,156.0,1589.17639160156,0.0,7.77300024032593,6.0,63.1279373168945,0.0,1.0053938627243,0.0,6.14559459686279,66.6871337890625,4.0,0.0,0.144337564706802,3.0,1839.18078613281,3.8761990070343,1.19526600837708,2.0,0.0,0.0,2525.96899414062,2.85740089416504,63.9287872314453,2.51648926734924,0.0,2651.53637695312,0.0,4.0,0.0,0.0,2416.46362304688,0.0,0.0,0.0,0.0,1.51725947856903,0.0,9.3962516784668,0.0,1.67334222793579,0.0,0.0,1.5843665599823,1.86251759529114,0.0,0.0,0.0,16.8212966918945,0.0,0.889720618724823,9.02097034454346,0.0134987309575081,0.5,0.0,6.38787317276001,0.0,0.135352298617363,0.0,0.0,4.06935214996338,0.0,0.0,0.0,0.0,2.53913331031799,0.0,0.0,0.0,0.0,0.00449957698583603,1.62229692935944,1.0,0.0,0.0,0.608220219612122,0.0,27.24609375,1.09487700462341,0.0,2.0,0.777594983577728,0.200000002980232,0.0,0.0,11.9234399795532,-0.52331018447876,0.443226933479309,1.93160939216614,0.0,0.0,0.0,0.0,0.0,0.0328726246953011,3.16729068756104,0.0,5.95419645309448,6.19452524185181,0.177884623408318,,0.149071201682091,0.0481125228106976,0.0,0.0,0.0,7.90492391586304,0.0,7.77520656585693,-0.652676641941071,0.0817336365580559,11.1113996505737,0.0,0.0,762.0,0.0,0.0,,0.0,2.0,0.0,0.0,2924.0,0.0,0.0,107.650001525879,0.136082768440247,0.0,0.0,6.0,0.276854544878006,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,4.66856145858765,49.0,0.0,0.0,16.4123420715332,0.0,0.0,1.43458831310272,0.0,1.0,23.3445701599121,0.0 +InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.0,9.81096839904785,0.0,0.0,1.0,1.52015936374664,8.32637882232666,1024.10998535156,43.9210891723633,2.0,0.0,0.0,6.30984163284302,0.0,34.3384819030762,0.0,90.0,1341.61596679688,0.0,3.12315368652344,0.0,44.6973533630371,0.0,0.333333343267441,0.0,2.3307478427887,46.1549682617188,2.0,0.0,0.0,0.0,1395.75463867188,1.4548054933548,0.16666667163372,2.0,3.0,0.0,1618.982421875,0.624482095241547,33.7734718322754,1.15470051765442,0.0,1580.68005371094,0.0,2.0,0.5,0.0,1414.15063476562,0.0,0.0,0.0,0.0,1.66264796257019,0.0,1.17598414421082,0.0,1.13448333740234,0.0,0.0,0.0,0.998708009719849,0.0,0.0,0.0,15.0960817337036,0.0,1.16998076438904,8.74017906188965,0.0,0.5,0.0,6.67671966552734,0.0,0.0912870913743973,0.0,0.0,3.97332954406738,0.0,0.0,0.0,0.0,1.43757474422455,0.0,0.0,0.0,0.0,0.0,0.721085786819458,0.0,0.0,0.0,0.16666667163372,0.0,21.0,0.605052053928375,0.0,6.0,0.427973181009293,2.0482382774353,0.0,0.0,11.5520000457764,-0.452640533447266,0.212782487273216,0.0,0.0,0.0,0.0,0.0,0.0,0.20611684024334,5.14380168914795,0.0,5.39231729507446,3.20057320594788,-0.0712106227874756,,0.0,0.0,0.0,0.0,0.0,2.72750449180603,0.0,9.58579921722412,0.17953260242939,0.0,3.48418974876404,0.0,0.0,416.0,0.0,0.0,,0.0,4.0,0.0,0.0,1140.0,0.0,0.0,159.699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,0.0,0.0,1.03279554843903,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,26.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,16.4138488769531,0.0 +InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,0.0,10.8070793151855,0.0,1.0,1.0,2.49331903457642,10.2264137268066,719.080017089844,79.9714202880859,1.0,0.0,0.288675129413605,7.65910482406616,1.0,34.6786918640137,0.0,118.0,1475.07238769531,0.0,6.82029151916504,4.0,58.1767959594727,0.0,0.608359217643738,0.0,5.29377841949463,71.5603637695312,0.0,1.0,0.0962250456213951,3.0,1757.25708007812,3.83800935745239,0.0,0.0,0.0,0.0,2556.96337890625,2.57373046875,98.3399963378906,0.0,0.0,2678.49291992188,0.0,3.0,0.0,0.0,2536.34619140625,0.0,0.0,1.0,0.0,1.86097025871277,0.0,6.45510816574097,0.0,2.88195538520813,0.0,0.0,2.12689542770386,3.51075387001038,0.0,0.0,0.0,14.2580375671387,0.0,0.905311346054077,7.70874643325806,0.0134987309575081,0.5,0.0,5.78201532363892,0.0,0.212363824248314,0.0,0.0,4.15056133270264,0.0,0.0,0.25,0.0,3.0279803276062,0.0,0.0,0.0,0.0,0.00301840808242559,1.91947138309479,1.0,0.0,0.0,0.0,0.0,19.3263893127441,0.710058391094208,0.0,1.0,1.11890971660614,0.0,0.0,0.0,7.92000007629395,-0.360050350427628,0.658969759941101,1.43458831310272,0.0,0.0,0.0,0.0,0.0,0.0352876074612141,0.993219435214996,0.0279508493840694,5.52356195449829,4.20538949966431,0.0822372436523438,,0.16666667163372,0.144362673163414,0.0,0.0,0.0,7.96086883544922,0.0,4.15879011154175,-0.2507184445858,0.263455957174301,11.6233434677124,0.0,0.0,355.0,0.0,1.0,,0.0,0.0,0.0641500279307365,0.0,1087.0,0.0,0.0,,0.30731725692749,0.0,0.0,6.0,0.665651738643646,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,5.82961845397949,38.0,1.0,0.0,14.4412622451782,1.0,0.0,1.47584855556488,0.0,2.0,17.1983070373535,0.0 +InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0,10.335259437561,0.0,0.0,1.0,2.07462286949158,9.81021308898926,1059.05004882812,110.83959197998,1.0,0.0,0.0962250456213951,7.67780923843384,0.0,35.6337203979492,0.0,112.0,1688.42395019531,0.0,5.86328792572021,8.0,58.7098159790039,0.0,0.733301997184753,0.0,4.49943161010742,63.1484680175781,1.0,0.0,0.164266422390938,0.0,1951.64965820312,3.01444935798645,0.333333343267441,1.0,0.0,0.0,2718.20922851562,1.9277560710907,51.2867317199707,0.816496610641479,0.0,2865.59838867188,0.0,2.0,0.0,0.0,2612.85302734375,0.0,1.0,0.0,0.0,1.93664383888245,0.0,3.91424512863159,0.0,2.17081260681152,0.0,0.0,3.14734530448914,2.56192755699158,0.0,0.0,0.0,15.3877849578857,0.0,1.32889437675476,8.3789529800415,0.0279508493840694,0.5,0.0,7.00961065292358,0.0,0.145252838730812,0.0,0.0,4.21947526931763,0.0,0.0,0.0,0.0,2.61257028579712,0.0,0.0,0.0,0.0,0.0232923738658428,1.94318199157715,1.0,0.0,0.0,0.0,0.0,18.3402652740479,0.411419868469238,0.0,2.0,1.28193199634552,0.5,0.0,0.0,7.71349859237671,-0.182206138968468,0.651617705821991,2.46885371208191,0.0,0.0,0.0,0.0,0.0,-0.0750835314393044,2.92173647880554,0.0,5.45943164825439,4.58840990066528,0.114194326102734,,0.5,0.0555555559694767,0.0,0.0,0.0,6.98256731033325,0.0,4.30839014053345,0.00472655380144715,0.136886715888977,9.56938934326172,0.0,0.0,337.0,0.0,0.0,,0.0,1.0,0.0,0.0,993.0,0.0,0.0,46.5299987792969,0.16666667163372,0.0,0.0,4.0,0.25,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,8.69190216064453,36.0,0.0,0.0,15.5898456573486,0.0,0.0,3.26598644256592,0.0,0.0,16.3280620574951,0.0 +InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,,6.13022899627686,,,1.0,0.964203774929047,5.38276815414429,328.040008544922,29.559965133667,,0.0,0.0,4.13940525054932,,17.5679378509521,,60.0,780.319885253906,,2.60883259773254,3.0,26.1910629272461,0.0,0.16666667163372,,2.00753474235535,32.6824417114258,,0.0,0.0,,855.311401367188,1.16523063182831,0.0,1.0,,,1078.45239257812,0.663434386253357,18.1761169433594,0.0,,948.019287109375,,1.0,0.0,,621.462097167969,,,0.0,,0.960093557834625,0.0,2.40685200691223,,0.797893106937408,,0.0,0.0,0.88656210899353,,,,8.60137176513672,0.0,0.472573101520538,4.60340785980225,0.0,0.5,0.0,3.29439663887024,0.0,0.107142858207226,,0.0,2.21659779548645,0.0,,0.0,,1.07499957084656,0.0,0.0,,,0.0,0.706988573074341,0.0,,0.0,0.0,,11.0769233703613,0.236501023173332,,1.0,0.341370403766632,0.0,0.0,0.0,5.02422142028809,-0.0969726517796516,0.169737562537193,1.14297616481781,,,0.0,,,-0.00840288400650024,0.934275984764099,0.0,4.70043992996216,1.94286894798279,-0.030395470559597,,0.0,0.0240562614053488,,0.0,0.0,2.12706422805786,,3.32409977912903,0.00873399060219526,0.0653127580881119,2.76955556869507,0.0,0.0,155.0,0.0,0.0,,0.0,1.0,0.0,0.0,262.0,0.0,,32.5900001525879,0.0680413842201233,0.0,,3.0,0.184195280075073,0.0,,0.0,7.0,0.0,0.0,,0.0,0.0,,,,0.0,,1.0,,0.0,2.14426136016846,16.0,0.0,0.0,7.57937431335449,0.0,0.0,0.0,,1.0,9.84493541717529, +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,,5.46410179138184,,,0.25,1.15470051765442,5.154700756073,37.060001373291,51.3382377624512,,0.0,0.0,4.97606754302979,,22.0907783508301,,60.0,991.575927734375,,2.87293410301208,0.0,38.1815567016602,0.0,0.666666686534882,,1.65868926048279,77.8965454101562,,0.0,0.0,,1146.26867675781,0.829344630241394,0.0,0.0,,,1599.27185058594,0.222222223877907,58.8057632446289,0.0,,1551.85754394531,,0.0,0.0,,752.326538085938,,,0.0,,2.30384564399719,0.0,9.12546539306641,,2.87501883506775,,0.0,0.0,3.63859963417053,,,,9.11668109893799,0.0,0.764585077762604,4.55834054946899,0.0,0.200000002980232,0.0,3.80834031105042,0.0,0.384815126657486,,0.0,3.44343066215515,0.0,,0.0,,1.72171533107758,0.0,0.0,,,0.0,0.860857665538788,0.0,,0.0,0.0,,10.0833330154419,0.343975722789764,,0.0,0.383553832769394,0.0,0.0,0.0,3.3950617313385,-0.00172899139579386,0.0962037816643715,0.0,,,0.0,,,-0.170084491372108,0.0,0.0,4.58496236801147,3.64273452758789,-0.0847692787647247,,0.0,0.015625,,0.0,0.0,4.97606754302979,,1.5625,-4.79899244965054e-06,0.0955731347203255,7.01965713500977,0.0,0.0,102.0,,,,0.0,0.0,0.0,0.0,174.0,,,20.2299995422363,0.0370370373129845,0.0,,6.0,0.222222223877907,0.0,,0.0,6.0,,0.0,,0.0,0.0,,,,0.0,,,,,0.0,21.0,,0.0,0.0,,,0.0,,0.0,9.46410179138184, +InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0,11.846866607666,0.0,0.0,1.0,0.666666686534882,9.20195770263672,2473.05004882812,27.8723449707031,5.0,0.0,0.0,7.28209543228149,0.0,28.3209190368652,0.0,110.0,1229.59497070312,0.0,5.86873388290405,2.0,34.0953903198242,0.0,0.16666667163372,0.0,4.37867212295532,32.8735809326172,0.0,0.0,0.0,0.0,1352.02099609375,3.17443227767944,0.0,0.0,0.0,0.0,1695.08544921875,2.29109382629395,30.9851036071777,0.0,0.0,1634.99267578125,0.0,8.0,0.0,0.0,1428.64172363281,0.0,0.0,0.0,0.0,0.736499011516571,0.0,3.30192732810974,0.0,1.02304577827454,0.0,0.0,0.0,1.18211340904236,0.0,0.0,0.0,14.9741163253784,0.0,0.321975260972977,8.99367046356201,0.0,0.5,0.0,5.85506391525269,0.0,0.0555555559694767,0.0,0.0,3.85796165466309,0.0,0.0,0.0,0.0,2.53094530105591,0.0,0.0,0.0,0.0,0.0,1.64000129699707,0.0,0.0,0.0,1.78301441669464,0.0,20.3136005401611,0.876128256320953,0.0,2.0,0.97466778755188,0.0625,0.0,0.0,12.3688888549805,-0.528389751911163,0.5744309425354,3.93795084953308,0.0,0.0,0.0,0.0,0.0,-0.0886074230074883,1.04504311084747,0.0294627826660872,5.58496236801147,1.79911375045776,0.368712812662125,,0.0,0.0548540242016315,0.0,0.0,0.0,2.95090103149414,0.0,7.42439746856689,-0.262058645486832,0.0733043998479843,3.88759779930115,0.0,0.0,644.0,0.0,0.0,,0.0,0.0,0.117851130664349,0.0,1767.0,0.0,0.0,46.1500015258789,0.222222223877907,0.0,0.0,4.0,0.312285453081131,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,14.9108333587646,29.0,0.0,0.0,11.9529457092285,0.0,0.0,0.0,0.0,11.0,17.0373229980469,0.0 +InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,0.0,12.6899080276489,0.0,0.0,0.857142865657806,2.62773132324219,11.8160743713379,1323.11999511719,39.5745086669922,2.0,0.0,0.20412415266037,9.34150123596191,0.0,40.5504531860352,1.0,136.0,1816.38647460938,0.0,7.31070518493652,4.0,53.8659400939941,0.0,0.661163151264191,0.0,5.62176132202148,61.153377532959,3.0,0.0,0.0833333358168602,0.0,2105.54760742188,3.29891395568848,1.42381393909454,1.0,0.0,0.0,2968.67211914062,1.94333922863007,66.054069519043,1.35477125644684,0.0,3117.69799804688,0.0,2.0,0.0,0.0,2961.91772460938,0.0,1.0,0.0,0.0,1.61584210395813,0.0,5.50270652770996,0.0,2.03703379631042,0.0,0.0,0.0,2.33739638328552,0.0,0.0,0.0,15.4010343551636,0.0,0.876264572143555,8.21883106231689,0.0323152802884579,0.461538463830948,0.0,5.96617937088013,0.0,0.159439206123352,0.0,0.0,4.00885057449341,0.0,0.0,0.0,0.0,2.58945727348328,0.0,0.0,0.0,0.0,0.00932861771434546,1.67014670372009,0.0,0.0,0.0,0.0909090936183929,0.0,23.2806129455566,0.967312276363373,0.0,4.0,0.798663198947906,0.777872085571289,0.0,0.0,10.15625,-0.792436838150024,0.402688026428223,2.0413646697998,0.0,0.0,0.0,0.0,0.0,0.818966269493103,5.78296089172363,0.0,5.75488758087158,5.23882532119751,-0.804176568984985,,0.0,0.0389581173658371,0.0,0.0,0.0,8.22649955749512,0.0,5.9903998374939,0.356355160474777,0.0587199702858925,11.8183107376099,0.0,0.0,559.0,0.0,0.0,,0.0,2.0,0.0,0.0,1884.0,0.0,0.0,149.059997558594,0.151374712586403,0.0,0.0,5.0,0.245216801762581,0.0,0.0,1.98270320892334,5.0,0.0,0.0,0.0,1.68179285526276,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.96540641784668,44.0,0.0,0.0,6.484206199646,3.0,1.0,0.0,0.0,0.0,20.1898708343506,0.0 +InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0,5.27438688278198,0.0,0.0,1.0,0.606493055820465,4.23293828964233,374.029998779297,12.9089260101318,2.0,0.0,0.0,3.57280492782593,0.0,12.494553565979,0.0,50.0,510.352600097656,0.0,2.45243382453918,3.0,15.660737991333,0.0,0.117851130664349,0.0,1.80933880805969,16.214204788208,0.0,0.0,0.0,0.0,557.997375488281,0.996030151844025,0.0,0.0,0.0,0.0,707.550170898438,0.336787670850754,10.7710237503052,0.0,0.0,633.414123535156,0.0,0.0,0.0,0.0,351.588073730469,0.0,0.0,0.0,0.0,0.428021252155304,0.0,1.65096366405487,0.0,0.453245371580124,0.0,0.0,0.0,0.409003227949142,0.0,0.0,0.0,6.6258978843689,0.0,0.210300281643867,3.25145387649536,0.0,0.5,0.0,2.10788059234619,0.0,0.0196418557316065,0.0,0.0,1.44064462184906,0.0,0.0,0.0,0.0,0.8184415102005,0.0,1.0,0.0,0.0,0.0,0.483134061098099,0.0,0.0,0.0,0.25,0.0,9.09090900421143,0.37861892580986,0.0,2.0,0.205387279391289,0.16666667163372,0.0,0.0,4.13265323638916,-0.18880058825016,0.0588427148759365,1.66881787776947,0.0,0.0,0.0,0.0,0.0,-0.0381209217011929,1.91031968593597,0.0,4.45943164825439,1.51372230052948,-0.00523185078054667,,0.0,0.0240562614053488,0.0,0.0,0.0,1.93947446346283,0.0,2.21453285217285,0.0857376307249069,0.0335307456552982,2.29637384414673,0.0,0.0,101.0,0.0,0.0,,0.0,0.0,0.0,0.0,154.0,0.0,0.0,44.4799995422363,0.0680413842201233,0.0,0.0,3.0,0.164266422390938,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,14.0,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0,0.0,8.26758480072021,0.0 +InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0,8.3458833694458,0.0,1.0,0.800000011920929,1.71404576301575,6.99398469924927,990.080017089844,35.5955009460449,3.0,0.0,0.176776692271233,6.04111909866333,0.0,30.5196666717529,0.0,80.0,817.845947265625,0.0,3.48164176940918,0.0,38.3351058959961,0.0,0.343418926000595,0.0,1.70899748802185,44.899040222168,2.0,0.0,0.0,0.0,885.219299316406,0.845798909664154,0.16666667163372,1.0,0.0,1.0,1123.98132324219,0.34145912528038,40.577320098877,1.85314404964447,0.0,1202.4013671875,0.0,5.0,0.0,0.0,1037.49133300781,0.0,0.0,0.0,0.0,1.36288523674011,0.0,2.38110160827637,0.0,1.47910904884338,0.0,0.0,0.0,1.45696127414703,0.0,0.0,0.0,12.2077178955078,0.0,0.583911240100861,6.15796089172363,0.0186432246118784,0.444444447755814,0.0,4.08172750473022,0.0,0.106562986969948,0.0,0.0,3.01976370811462,0.0,0.0,0.0,0.0,1.50707244873047,0.0,0.0,0.0,0.0,0.0,0.703836143016815,0.0,0.0,0.0,1.5,0.0,18.0,0.790020704269409,0.0,5.0,0.260260671377182,1.59392082691193,0.0,0.0,8.22684288024902,-0.699491560459137,0.0721140950918198,2.53247833251953,0.0,0.0,0.0,0.0,0.0,0.554194211959839,4.07289791107178,0.0,5.16992521286011,4.03797245025635,-0.275440156459808,,0.0,0.0,0.0,0.0,0.0,5.15534400939941,0.0,5.26748991012573,0.0548286810517311,0.0,5.29368352890015,0.0,0.0,236.0,0.0,0.0,,0.0,3.0,0.0,0.0,636.0,0.0,0.0,74.879997253418,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,27.0,0.0,0.0,2.0800838470459,0.0,1.0,0.0,0.0,2.0,14.3449354171753,0.0 +InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,3.78769373893738,0.0,0.0,0.666666686534882,0.577350258827209,3.3650438785553,88.0400009155273,10.2689142227173,0.0,0.0,0.0,2.30453038215637,0.0,9.35654258728027,0.0,36.0,263.748626708984,0.0,1.4267463684082,2.0,12.4358568191528,0.0,0.0,0.0,1.30473780632019,9.10348606109619,0.0,0.0,0.0,0.0,280.105529785156,0.333333343267441,0.200000002980232,0.0,0.0,0.0,330.632476806641,0.0,2.66418385505676,0.0,0.0,218.202529907227,0.0,2.0,0.0,0.0,54.9547691345215,0.0,2.0,0.0,0.0,0.118306443095207,0.0,0.333333343267441,0.0,0.088967464864254,0.0,0.0,0.0,0.0860826075077057,0.0,0.0,0.0,3.94355487823486,0.0,0.115470051765442,2.00511074066162,0.0,0.400000005960464,0.0,1.24973106384277,0.0,0.0,0.0,0.0,0.6363884806633,0.0,0.0,0.0,0.0,0.31819424033165,0.0,0.0,0.0,0.0,0.0,0.185819894075394,0.0,0.0,0.0,0.0,0.0,6.125,0.224605515599251,0.0,0.0,0.0298142395913601,0.0,0.0,0.0,2.51999998092651,-0.104262374341488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.0142493406310678,0.0,0.0,4.0,0.816496610641479,0.0631680488586426,,0.0,0.0166666675359011,0.0,0.0,0.0,0.760079681873322,0.0,1.79999995231628,-0.0980534180998802,0.01490711979568,1.13807117938995,0.0,0.0,58.0,0.0,0.0,,0.0,0.0,0.0,0.0,62.0,0.0,0.0,,0.0833333358168602,0.0,0.0,2.0,0.16666667163372,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,0.0,0.0,2.82842707633972,2.0,0.0,0.0,0.0,0.0,5.98312759399414,0.0 +InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.0,30.3532676696777,0.0,0.0,0.916666686534882,5.96148014068604,29.1637535095215,16417.150390625,75.2025527954102,10.0,7.0,0.221225038170815,24.4122524261475,0.0,78.3025741577148,0.0,350.0,4942.9794921875,0.0,20.983907699585,0.0,121.437301635742,0.0,1.60626041889191,0.0,17.2460155487061,143.1455078125,1.0,0.0,0.126679942011833,0.0,5924.15966796875,12.1809005737305,0.607379555702209,2.0,0.0,0.0,8713.416015625,9.43714332580566,151.914642333984,4.11645174026489,0.0,9852.1748046875,0.0,12.0,0.0,0.0,9957.6630859375,0.0,3.0,0.0,0.0,6.3322696685791,0.0,0.0,0.0,9.326904296875,0.0,0.0,7.49320316314697,11.4996032714844,0.0,0.0,0.0,39.455982208252,0.0,3.23596811294556,23.2689037322998,0.071288488805294,0.47826087474823,0.0,19.4905586242676,0.0,0.592726051807404,0.0,0.0,14.2921676635742,0.0,0.0,0.0,0.0,10.8400774002075,0.0,0.0,0.0,0.0,0.0347569063305855,7.5932936668396,2.0,0.0,0.0,6.05961799621582,0.0,51.8400001525879,2.11632251739502,0.0,11.0,4.62508964538574,4.87547540664673,0.0,0.0,21.9657135009766,-1.07766318321228,3.17408180236816,15.8393592834473,0.0,0.0,0.0,0.0,0.0,-0.0454118326306343,29.6177463531494,0.0416666679084301,7.0,13.4904747009277,-0.134347945451736,,2.35694646835327,0.239431649446487,0.0,0.0,0.0,22.9466209411621,0.0,11.4667711257935,0.215791299939156,0.504789769649506,34.0477447509766,0.16666667163372,0.0,2548.0,0.0,0.0,,0.0,5.0,0.0833333358168602,0.0,18992.0,0.0,0.0,,0.506729900836945,0.0,0.0,0.0,1.31107461452484,7.0,0.0,0.0,18.0,0.0,18.0,0.0,0.0,3.0,0.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,13.1667699813843,123.0,0.0,0.0,45.442325592041,0.0,0.0,5.5802435874939,0.0,6.0,46.2496185302734,0.0 +InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,0.0,14.7725210189819,0.0,0.0,0.833333313465118,3.92550897598267,15.2437801361084,2489.10009765625,38.9157295227051,0.0,0.0,0.262891709804535,13.5286750793457,0.0,38.321475982666,0.0,186.0,2743.00634765625,0.0,12.2058353424072,3.0,64.6975860595703,0.0,1.96559751033783,0.0,9.79553890228271,88.2319030761719,3.0,0.0,0.286477595567703,0.0,3484.29223632812,7.41565561294556,5.04098844528198,1.0,0.0,0.0,5654.87744140625,5.416428565979,98.5991744995117,0.0,0.0,6900.216796875,0.0,1.0,0.0,0.0,6625.544921875,0.0,5.0,0.0,0.0,4.17410087585449,0.0,25.2554893493652,0.0,6.37066555023193,0.0,0.0,9.8627405166626,9.1393928527832,0.0,0.0,0.0,17.6565856933594,0.0,1.87493407726288,9.97025489807129,0.096824586391449,0.454545468091965,0.0,8.96185398101807,0.0,0.637144446372986,0.0,0.0,7.00558853149414,0.0,0.0,0.200000002980232,0.0,5.48943710327148,0.0,1.0,0.0,0.0,0.0678079873323441,4.17581415176392,2.0,0.0,0.0,0.0,0.0,25.1036739349365,0.884670972824097,0.0,3.0,2.8578634262085,0.650697648525238,0.0,0.0,8.29369831085205,-0.164940536022186,1.92368590831757,2.06384205818176,0.0,0.0,0.0,0.0,0.0,-0.0899238139390945,8.43919086456299,0.0,6.0,10.2653741836548,-0.249878749251366,,1.59069108963013,0.0923945754766464,0.0,0.0,0.0,18.6380615234375,0.0,3.37035131454468,-0.105228558182716,0.267828583717346,30.5482654571533,0.25,0.0,582.0,0.0,0.0,,0.0,7.0,0.0,0.0,2350.0,0.0,0.0,181.619995117188,0.171475127339363,0.0,0.0,3.0,0.660680532455444,4.0,0.0,0.0,6.0,0.0,3.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,2.40685200691223,76.0,0.0,0.0,12.9168510437012,0.0,1.0,2.26532769203186,0.0,1.0,23.9113311767578,0.0 +InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,7.22034692764282,0.0,0.0,1.0,1.24401688575745,7.00652360916138,319.049987792969,28.7499504089355,0.0,0.0,0.0,5.68994283676147,0.0,24.6759738922119,0.0,84.0,1301.29846191406,0.0,5.03026342391968,3.0,44.8041610717773,0.0,0.16666667163372,0.0,4.19219064712524,31.5877819061279,1.0,0.0,0.0,0.0,1562.29638671875,2.84533095359802,0.0,0.0,2.0,0.0,2244.42041015625,2.11367774009705,24.2846279144287,0.0,0.0,1902.39245605469,0.0,3.0,0.0,0.0,1344.73400878906,0.0,0.0,0.0,0.0,1.4838535785675,0.0,5.77347040176392,0.0,2.09020113945007,0.0,0.0,0.0,2.26133227348328,0.0,0.0,0.0,9.48421573638916,0.0,0.875813603401184,6.03607511520386,0.0,0.5,0.0,5.46184968948364,0.0,0.0916666686534882,0.0,0.0,4.03639268875122,2.0,0.0,0.0,0.0,3.20356154441833,0.0,0.0,0.0,0.0,0.0,2.00973010063171,0.0,0.0,0.0,0.0,0.0,10.1730108261108,0.290653795003891,0.0,1.0,1.21293890476227,0.0,0.0,0.0,3.78559994697571,-0.171064212918282,0.850699126720428,1.31037068367004,0.0,0.0,0.0,0.0,0.0,0.0325350649654865,1.62648916244507,0.1875,4.90689039230347,2.43835973739624,-0.108280256390572,,0.0,0.280807912349701,0.0,0.0,0.0,3.9429612159729,0.0,1.8512396812439,0.153085336089134,0.280443072319031,5.56265640258789,0.0,0.0,203.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,341.0,0.0,0.0,,0.355904757976532,0.0,0.0,3.0,0.584163963794708,0.0,0.0,0.333333343267441,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,22.0,0.0,0.0,7.05972480773926,2.0,0.0,0.0,0.0,0.0,10.4138488769531,0.0 +InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,7.04091262817383,0.0,2.0,0.800000011920929,1.14693319797516,6.23216390609741,415.059997558594,32.6944198608398,1.0,0.0,0.0,5.02725315093994,0.0,20.7858657836914,0.0,70.0,867.3154296875,0.0,3.03359055519104,3.0,30.4366092681885,0.0,0.333333343267441,0.0,2.16881251335144,38.1765632629395,0.0,0.0,0.0,0.0,957.790771484375,1.33240854740143,0.0,0.0,0.0,0.0,1227.57019042969,0.785817086696625,22.3388557434082,0.333333343267441,0.0,1122.13122558594,0.0,0.0,0.0,0.0,770.507629394531,0.0,1.0,0.0,0.0,1.11230373382568,0.0,2.40685200691223,0.0,0.889656066894531,0.0,0.0,0.0,0.936864912509918,0.0,0.0,0.0,9.74972629547119,0.0,0.53787088394165,4.80439043045044,0.0,0.444444447755814,0.0,3.50465774536133,0.0,0.125400274991989,0.0,0.0,2.42682385444641,0.0,0.0,0.0,0.0,1.11445260047913,0.0,0.0,0.0,0.0,0.0,0.699345469474792,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.400733113288879,0.0,2.0,0.341015696525574,0.333333343267441,0.0,0.0,5.91499996185303,-0.206952825188637,0.161826550960541,1.03570473194122,0.0,0.0,0.0,0.0,0.0,-0.0296957585960627,1.66633629798889,0.0,4.90689039230347,2.66405010223389,0.102935455739498,,0.0,0.0240562614053488,0.0,0.0,0.0,2.79942178726196,0.0,3.81096410751343,-0.0845111384987831,0.0653127580881119,3.42391967773438,0.0,0.0,204.0,0.0,0.0,,0.0,1.0,0.0,0.0,394.0,0.0,0.0,45.060001373291,0.0680413842201233,0.0,0.0,3.0,0.184195280075073,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.65096366405487,20.0,0.0,0.0,6.4474196434021,0.0,1.0,0.0,0.0,0.0,11.4222850799561,0.0 +InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,0.0,8.93735885620117,0.0,0.0,0.800000011920929,3.42009282112122,9.91368865966797,709.090026855469,33.6772689819336,0.0,0.0,0.426776707172394,6.53552770614624,0.0,31.4720516204834,1.0,102.0,1220.27478027344,0.0,4.00502729415894,2.0,51.273250579834,0.0,2.04636240005493,0.0,3.41095876693726,45.5094223022461,2.0,0.0,1.13388347625732,3.0,1399.18811035156,2.04468035697937,0.595275402069092,1.0,0.0,0.0,1991.07641601562,1.35135185718536,34.4396209716797,0.0,0.0,1965.10925292969,0.0,3.0,0.0,0.0,1605.30102539062,0.0,1.0,0.0,0.0,1.5284651517868,0.0,4.32963848114014,0.0,1.51105725765228,0.0,0.0,1.04397451877594,1.87703907489777,0.0,0.0,0.0,11.3666276931763,0.0,1.05971682071686,6.21756982803345,0.0595393516123295,0.444444447755814,0.0,5.10458946228027,0.0,0.185758993029594,0.0,0.0,2.9913158416748,0.0,0.0,0.0,0.0,1.79952001571655,0.0,0.0,0.0,0.0,0.0289427321404219,1.24403214454651,1.0,0.0,0.0,0.0,0.0,18.0499992370605,0.692342162132263,0.0,3.0,0.64859277009964,0.577757060527802,0.0,0.0,6.40582704544067,-0.323735058307648,0.346795320510864,2.00414514541626,0.0,0.0,0.0,0.0,0.0,-0.209328845143318,5.36573028564453,0.0,5.32192802429199,6.36481714248657,0.23657238483429,,0.458566069602966,0.020833333954215,0.0,0.0,0.0,5.76384973526001,0.0,4.76470565795898,0.0320573896169662,0.0614002831280231,7.62014389038086,0.0,0.0,280.0,0.0,0.0,,0.0,1.0,0.0,0.0,804.0,0.0,0.0,87.1399993896484,0.0555555559694767,0.0,0.0,4.0,0.189678534865379,0.0,0.0,0.25,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.333333343267441,31.0,0.0,0.0,5.9111213684082,0.0,0.0,0.447213590145111,0.0,0.0,15.7151784896851,0.0 +InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0,9.75401973724365,0.0,2.0,0.833333313465118,1.07690334320068,8.52605056762695,520.059997558594,36.8654594421387,0.0,0.0,0.0,7.38314485549927,0.0,27.2881927490234,0.0,104.0,1365.68786621094,0.0,6.09181356430054,8.0,39.8564071655273,0.0,0.328532844781876,0.0,4.80068922042847,45.4246215820312,0.0,0.0,0.0,0.0,1582.11413574219,2.78136515617371,0.0,0.0,0.0,0.0,2141.19848632812,2.08330392837524,42.3315277099609,0.0,0.0,2113.31030273438,0.0,2.0,0.0,0.0,1664.54821777344,0.0,0.0,0.0,0.0,1.19823515415192,0.0,5.29643678665161,0.0,1.44020092487335,0.0,0.0,0.0,1.44028222560883,0.0,0.0,0.0,11.675443649292,0.0,0.571664392948151,6.58302116394043,0.0,0.454545468091965,0.0,4.8213062286377,0.0,0.123358629643917,0.0,0.0,3.36758232116699,0.0,0.0,0.0,0.0,2.1705105304718,0.0,0.0,0.0,0.0,0.0,1.30794787406921,0.0,0.0,0.0,0.0,0.0,14.9173555374146,0.204712137579918,0.0,0.0,0.587034225463867,0.0,0.0,0.0,6.84000015258789,-0.0540275685489178,0.321749895811081,0.0,0.0,0.0,0.0,0.0,0.0,-0.0614699050784111,0.0,0.0,5.32192802429199,2.88035488128662,-0.0730363205075264,,0.0,0.0655555576086044,0.0,0.0,0.0,4.62608289718628,0.0,3.44250011444092,0.0304511953145266,0.100771859288216,6.07457494735718,0.0,0.0,372.0,0.0,0.0,,0.0,0.0,0.0,0.0,852.0,0.0,0.0,,0.25,0.0,0.0,6.0,0.359116762876511,0.0,0.0,3.30192732810974,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,6.70422315597534,31.0,0.0,0.0,12.4174356460571,4.0,0.0,0.0,0.0,0.0,13.9493827819824,0.0 +InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,0.0,12.2692050933838,0.0,0.0,0.857142865657806,2.71531772613525,11.8348093032837,1951.0400390625,28.6833953857422,2.0,0.0,0.288675129413605,9.63742923736572,0.0,29.8266448974609,0.0,140.0,1603.03796386719,0.0,7.50839185714722,9.0,42.5973892211914,0.0,1.13627588748932,0.0,5.05591869354248,42.3726615905762,1.0,1.0,0.622008442878723,0.0,1894.60546875,2.95549368858337,0.0,1.0,0.0,0.0,2511.3779296875,2.33349704742432,40.4799346923828,0.534522473812103,0.0,2329.46630859375,0.0,4.0,0.0,0.0,2065.29345703125,0.0,0.0,1.0,0.0,4.26772594451904,0.0,4.77054214477539,0.0,3.899409532547,0.0,0.0,3.25297832489014,2.8157069683075,0.0,0.0,0.0,15.5228118896484,0.0,2.06621527671814,8.70123195648193,0.288675129413605,0.461538463830948,0.0,7.81001901626587,0.0,1.00335776805878,0.0,0.0,5.60309886932373,0.0,0.0,0.0,0.0,3.1741464138031,0.0,0.0,0.0,0.0,0.577350258827209,1.51287472248077,2.0,0.0,0.0,0.200000002980232,0.0,20.7270412445068,0.537168920040131,0.0,4.0,0.737823605537415,2.28942847251892,0.0,0.144337564706802,8.16326522827148,-0.250566065311432,0.480643481016159,4.30509662628174,0.0,0.0,0.649519026279449,0.0,0.0,-0.0285273734480143,4.86576175689697,0.866025388240814,5.70043992996216,5.98103332519531,0.0856578499078751,,5.65685415267944,0.601240515708923,0.0,0.0,0.0,7.97088813781738,0.0,4.37950420379639,-0.183389604091644,0.560620844364166,8.71452522277832,1.0,0.144337564706802,567.0,0.0,1.0,,0.660683631896973,1.0,0.910683631896973,2.0,1791.0,0.0,0.0,59.3199996948242,1.1217850446701,0.0,0.0,3.0,1.34208381175995,0.0,0.0,0.0,12.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,12.5511426925659,38.0,0.0,0.0,15.3599691390991,0.0,0.0,2.42374706268311,0.0,0.0,18.9493827819824,0.0 +InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,0.0,9.80044364929199,0.0,1.0,0.833333313465118,2.67547678947449,9.8298397064209,1516.05004882812,30.5671863555908,0.0,0.0,0.375,7.26439476013184,1.0,25.4747428894043,0.0,108.0,1402.05834960938,0.0,4.77535533905029,6.0,38.2844696044922,0.0,1.43566012382507,0.0,3.55136680603027,35.4500503540039,0.0,0.0,0.853553414344788,0.0,1600.11682128906,2.27266907691956,0.0,0.0,0.0,0.0,2211.58935546875,1.37566339969635,28.3326835632324,0.0,0.0,2033.02551269531,0.0,4.0,0.0,0.0,1688.04931640625,0.0,1.0,0.0,0.0,3.17213010787964,0.0,0.333333343267441,0.0,2.93761706352234,0.0,0.0,0.844213604927063,2.93197798728943,0.0,0.0,0.0,13.5081701278687,0.0,2.03340029716492,7.471604347229,0.305901706218719,0.454545468091965,0.0,6.93754720687866,0.0,0.849341630935669,0.0,0.0,4.2787070274353,0.0,0.0,0.0,0.0,2.40178894996643,0.0,0.0,0.0,0.0,0.450818985700607,1.6529848575592,2.0,0.0,0.0,0.0,0.0,17.3553714752197,0.28098863363266,0.0,3.0,0.980634987354279,1.5,0.0,0.0,7.05078125,-0.143898874521255,0.505070507526398,5.41495227813721,0.0,0.0,0.0,0.0,0.0,-0.0249975547194481,0.948683321475983,0.0298142395913601,5.39231729507446,5.18705177307129,0.0392735563218594,,4.24264049530029,0.0488596297800541,0.0,0.0,0.0,5.41288042068481,0.0,4.73338222503662,-0.00591445108875632,0.0616798214614391,6.30896711349487,1.0,0.0,376.0,0.0,0.0,,0.0,0.0,0.144337564706802,1.0,963.0,0.0,0.0,,0.185395404696465,0.0,0.0,2.0,0.193289935588837,0.0,0.0,0.5,7.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,9.97135829925537,29.0,3.0,0.0,6.61037969589233,3.0,0.0,5.46608877182007,0.0,3.0,15.5102252960205,0.0 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.0,11.2185640335083,0.0,1.0,1.0,2.75293874740601,10.9847717285156,744.090026855469,39.6767501831055,2.0,0.0,0.288675129413605,7.87338829040527,0.0,31.2985782623291,0.0,122.0,1229.35681152344,0.0,6.20285034179688,6.0,50.2506294250488,0.0,0.754987955093384,0.0,4.93690824508667,51.5329284667969,2.0,0.0,0.144337564706802,3.0,1423.57836914062,3.40746545791626,0.5,0.0,0.0,0.0,1953.25732421875,2.16802096366882,48.326343536377,0.816496610641479,0.0,1988.42944335938,0.0,3.0,0.0,0.0,1695.23815917969,0.0,0.0,0.0,0.0,1.14801645278931,0.0,4.7000994682312,0.0,1.30554282665253,0.0,0.0,1.44224953651428,1.46037209033966,0.0,0.0,0.0,13.0192022323608,0.0,0.66884708404541,7.05687046051025,0.0134987309575081,0.5,0.0,4.97187566757202,0.0,0.100262925028801,0.0,0.0,3.21019530296326,0.0,0.0,0.0,0.0,2.08590865135193,0.0,0.0,0.0,0.0,0.00449957698583603,1.3685896396637,1.0,0.0,0.0,0.25,0.0,20.3136005401611,0.708623170852661,0.0,1.0,0.679407715797424,0.0,0.0,0.0,8.58950614929199,-0.286762654781342,0.347134828567505,1.40093696117401,0.0,0.0,0.0,0.0,0.0,-0.0860527008771896,1.05623698234558,0.0,5.58496236801147,4.60834836959839,0.00888876337558031,,0.0909090936183929,0.0481125228106976,0.0,0.0,0.0,6.10168695449829,0.0,5.49702548980713,0.0480947904288769,0.0795264393091202,8.04668807983398,0.0,0.0,467.0,0.0,0.0,,0.0,0.0,0.0,0.0,1442.0,0.0,0.0,64.2799987792969,0.136082768440247,0.0,0.0,6.0,0.285683363676071,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,5.48673915863037,37.0,0.0,0.0,14.3522424697876,0.0,0.0,1.50522947311401,0.0,1.0,17.9054126739502,0.0 +InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,6.46843290328979,0.0,0.0,0.75,1.21886551380157,5.78513669967651,1114.03002929688,21.2622108459473,0.0,0.0,0.0,3.09706258773804,0.0,17.1702175140381,0.0,58.0,906.892700195312,0.0,2.46288251876831,0.0,23.2254848480225,0.0,0.117851130664349,0.0,1.68591642379761,20.1667728424072,1.0,0.0,0.0,0.0,948.465698242188,0.793148458003998,0.0,0.0,1.0,0.0,1109.357421875,0.272165536880493,21.5020313262939,0.0,0.0,1069.05310058594,0.0,8.0,0.0,0.0,1058.50415039062,0.0,0.0,0.0,0.0,0.913992822170258,0.0,0.908560276031494,0.0,1.32603025436401,0.0,0.0,0.0,1.81865477561951,0.0,0.0,0.0,10.8562278747559,0.0,1.04010343551636,6.37158870697021,0.0,0.428571432828903,0.0,5.60686302185059,0.0,0.0559016987681389,0.0,0.0,2.49090623855591,0.0,0.0,0.0,0.0,1.89851129055023,0.0,0.0,0.0,0.0,0.0,1.3264023065567,0.0,0.0,0.0,0.0,0.0,14.0,0.208113744854927,0.0,5.0,0.772484064102173,1.95206499099731,0.0,0.0,7.3125,-0.177168428897858,0.31622776389122,4.31086349487305,0.0,0.0,0.0,0.0,0.0,0.144861578941345,4.93842363357544,0.0,4.80735492706299,1.44837236404419,-0.0708579793572426,,0.0,0.0,0.0,0.0,0.0,2.0526397228241,0.0,7.03999996185303,-0.00427625421434641,0.0,2.8844633102417,0.0,0.0,142.0,0.0,0.0,,0.0,1.0,0.0,0.0,326.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.944940805435181,15.0,0.0,0.0,3.91332173347473,0.0,1.0,0.0,0.0,3.0,11.13782787323,0.0 +InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,0.0,12.3585033416748,0.0,0.0,0.857142865657806,2.35205149650574,11.2638339996338,2831.06005859375,35.1711349487305,2.0,0.0,0.25,8.24679946899414,0.0,33.5521278381348,0.0,128.0,1804.31591796875,0.0,6.59945154190063,3.0,48.5775451660156,0.0,0.302749425172806,0.0,5.44810819625854,48.7147789001465,1.0,0.0,0.0,0.0,2036.77319335938,3.42977714538574,0.0,0.0,1.0,0.0,2716.19311523438,2.35743975639343,44.4380416870117,0.63245552778244,0.0,2633.35693359375,0.0,6.0,0.5,0.0,2486.84521484375,0.0,0.0,0.0,0.0,1.98592889308929,0.0,3.14734530448914,0.0,2.76845836639404,0.0,0.0,1.43721640110016,3.27676630020142,0.0,0.0,0.0,17.5257148742676,0.0,1.64336168766022,10.2846794128418,0.144337564706802,0.461538463830948,0.0,8.59356117248535,0.0,0.0785050094127655,0.0,0.0,5.25954675674438,0.0,0.0,0.0,0.0,3.76683783531189,0.0,0.0,0.0,0.0,0.0,2.75987672805786,1.0,0.0,0.0,0.333333343267441,0.0,22.2908096313477,0.546635031700134,0.0,5.0,1.45630633831024,1.21443164348602,0.0,0.0,10.518627166748,-0.38011446595192,0.880886435508728,8.29400444030762,0.0,0.0,0.0,0.0,0.0,0.164928913116455,3.66860318183899,0.0360843911767006,5.70043992996216,3.76538276672363,-0.0768826231360435,,1.25394332408905,0.135100573301315,0.0,0.0,0.0,5.82337999343872,0.0,6.84297513961792,0.00488429283723235,0.190714806318283,8.36481475830078,0.0,0.0,551.0,0.0,0.0,,0.0,1.0,0.0833333358168602,0.0,1838.0,0.0,0.0,,0.341746121644974,0.0,0.0,3.0,0.58547580242157,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,9.3908166885376,36.0,0.0,0.0,8.84151935577393,0.0,2.0,1.70902669429779,0.0,7.0,19.1564903259277,0.0 +InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,0.0,9.20270824432373,0.0,2.0,0.800000011920929,1.03125095367432,7.84785556793213,814.049987792969,35.9199523925781,1.0,1.0,0.0,6.14264965057373,1.0,25.3985843658447,0.0,92.0,1236.44067382812,0.0,5.03637409210205,6.0,35.6617698669434,0.0,0.164266422390938,0.0,3.3944194316864,35.6408004760742,0.0,0.0,0.0,0.0,1400.40759277344,2.46581244468689,0.0,1.0,0.0,0.0,1840.46569824219,1.52085471153259,42.4930610656738,0.0,0.0,1762.56005859375,0.0,4.0,0.0,0.0,1610.98388671875,0.0,0.0,0.0,0.0,1.11290550231934,0.0,3.14734530448914,0.0,1.55693423748016,0.0,0.0,0.0,1.68302941322327,0.0,0.0,0.0,11.8105850219727,1.0,0.624721586704254,6.59208154678345,0.0,0.444444447755814,0.0,4.87959861755371,0.0,0.0786107331514359,0.0,0.0,3.22289490699768,0.0,0.0,0.0,0.0,2.3040452003479,0.0,0.0,0.0,0.0,0.0,1.34778702259064,0.0,0.0,0.0,0.0,0.0,15.3900003433228,0.414923429489136,0.0,0.0,0.862176418304443,0.0,0.0,0.0,7.69526624679565,-0.236917078495026,0.408485680818558,1.90865612030029,0.0,0.0,0.0,0.0,0.0,0.00966938585042953,0.718608200550079,0.0384900197386742,5.24792766571045,2.16528463363647,0.0554700829088688,,0.0,0.0512728132307529,0.0,0.0,0.0,3.51384210586548,0.0,4.5,-0.089617557823658,0.0841568484902382,4.36996507644653,0.0,0.0,280.0,0.0,0.0,,0.0,0.0,0.144337564706802,0.0,721.0,0.0,0.0,,0.170103460550308,0.0,0.0,3.0,0.234292045235634,1.0,0.0,0.0,6.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.37767028808594,24.0,2.0,0.0,11.8114175796509,2.0,0.0,0.0,0.0,2.0,13.6649255752563,0.0 +InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0,10.335259437561,0.0,2.0,1.0,2.07462286949158,9.81021308898926,1059.05004882812,39.7489128112793,1.0,0.0,0.0962250456213951,7.67780923843384,0.0,28.2318420410156,0.0,112.0,1536.28918457031,0.0,5.86328792572021,8.0,43.906063079834,0.0,0.733301997184753,0.0,4.49943161010742,48.3447151184082,1.0,0.0,0.164266422390938,0.0,1787.08056640625,3.01444935798645,0.333333343267441,1.0,0.0,0.0,2507.5107421875,1.9277560710907,43.8848533630371,0.816496610641479,0.0,2666.365234375,0.0,2.0,0.0,0.0,2432.45239257812,0.0,1.0,0.0,0.0,1.61715066432953,0.0,3.91424512863159,0.0,1.91883623600006,0.0,0.0,3.14734530448914,2.21772146224976,0.0,0.0,0.0,13.7276496887207,0.0,1.05220520496368,7.54888582229614,0.0279508493840694,0.5,0.0,6.05113124847412,0.0,0.145252838730812,0.0,0.0,3.66609668731689,0.0,0.0,0.0,0.0,2.33588099479675,0.0,0.0,0.0,0.0,0.0232923738658428,1.64509081840515,1.0,0.0,0.0,0.0,0.0,18.3402652740479,0.437912702560425,0.0,2.0,0.989488005638123,0.5,0.0,0.0,7.71349859237671,-0.190393999218941,0.515265464782715,2.46885371208191,0.0,0.0,0.0,0.0,0.0,-0.0783859714865685,2.92173647880554,0.0,5.45943164825439,4.58840990066528,0.118914261460304,,0.5,0.0555555559694767,0.0,0.0,0.0,6.98256731033325,0.0,4.30839014053345,0.0119255445897579,0.0907718539237976,9.56938934326172,0.0,0.0,337.0,0.0,0.0,,0.0,1.0,0.0,0.0,993.0,0.0,0.0,46.5299987792969,0.16666667163372,0.0,0.0,4.0,0.25,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,8.69190216064453,36.0,0.0,0.0,15.5898456573486,0.0,0.0,3.26598644256592,0.0,0.0,16.3280620574951,0.0 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,6.54091262817383,0.0,0.0,1.0,1.156653881073,5.9002366065979,659.030029296875,15.9089260101318,1.0,0.0,0.0,4.63799905776978,0.0,15.3286466598511,0.0,66.0,748.925903320312,0.0,3.06608533859253,2.0,21.5455856323242,0.0,0.272165536880493,0.0,2.04672574996948,20.8266448974609,0.0,0.0,0.0,0.0,828.868041992188,1.44879221916199,0.0,0.0,0.0,0.0,1095.64196777344,0.734461724758148,15.9928302764893,0.5,0.0,1026.84265136719,0.0,3.0,0.0,0.0,695.541809082031,0.0,1.0,0.0,0.0,1.13498711585999,0.0,4.38093566894531,0.0,1.19711399078369,0.0,0.0,0.0,1.24140799045563,0.0,0.0,0.0,8.95737648010254,0.0,0.522541344165802,4.45737600326538,0.0,0.5,0.0,3.29031252861023,0.0,0.144337564706802,0.0,0.0,2.30096840858459,0.0,0.0,0.0,0.0,1.20593225955963,0.0,0.0,0.0,0.0,0.0,0.64602142572403,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.297864824533463,0.0,4.0,0.362743228673935,1.22054314613342,0.0,0.0,5.18559551239014,-0.27127730846405,0.143960177898407,2.41710042953491,0.0,0.0,0.0,0.0,0.0,0.211198568344116,6.93853282928467,0.0,4.80735492706299,2.48169636726379,-0.0961936563253403,,0.0,0.020833333954215,0.0,0.0,0.0,3.17625427246094,0.0,3.27272725105286,-0.00118595839012414,0.0710051730275154,3.96793818473816,0.0,0.0,168.0,0.0,0.0,,0.0,1.0,0.0,0.0,312.0,0.0,0.0,41.8199996948242,0.0555555559694767,0.0,0.0,4.0,0.205950379371643,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.5,19.0,0.0,0.0,5.60977554321289,0.0,0.0,0.0,0.0,0.0,10.7151784896851,0.0 +InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.0,7.4148325920105,0.0,3.0,1.0,1.80055010318756,6.88522672653198,289.089996337891,53.5998229980469,3.0,0.0,0.176776692271233,5.65634155273438,0.0,36.3745613098145,0.0,78.0,976.330322265625,0.0,3.40952301025391,1.0,51.1480140686035,0.0,0.284517794847488,0.0,2.6831591129303,58.7547569274902,0.0,0.0,0.0,0.0,1106.06433105469,1.53990840911865,0.0,0.0,0.0,1.0,1492.76428222656,0.797337174415588,50.1561470031738,0.0,0.0,1429.04284667969,0.0,2.0,0.0,0.0,1061.96569824219,1.0,0.0,0.0,0.0,2.60245728492737,0.0,3.30192732810974,0.0,2.49464178085327,0.0,0.0,0.0,2.58141398429871,0.0,0.0,0.0,12.2173748016357,0.0,1.41261446475983,7.5323600769043,0.111803397536278,0.5,0.0,6.77298021316528,0.0,0.112873218953609,0.0,0.0,4.85276556015015,0.0,0.0,0.0,0.0,2.19068694114685,0.0,0.0,0.0,0.0,0.0,1.51746463775635,0.0,0.0,0.0,1.5,0.0,14.0625,0.64525955915451,0.0,2.0,0.818833470344543,0.25,0.0,0.0,5.55765581130981,-0.483840227127075,0.421062976121902,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.362483441829681,1.48600459098816,0.0,5.0,3.75468635559082,-0.312506586313248,,0.0,0.0161374304443598,0.0,0.0,0.0,4.28588771820068,0.0,3.49519896507263,0.0837155729532242,0.0614824593067169,5.41668701171875,0.0,0.0,194.0,0.0,0.0,,0.0,0.0,0.0,0.0,434.0,0.0,0.0,,0.0555555559694767,0.0,0.0,4.0,0.205950379371643,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,2.82842707633972,1.0,0.0,0.0,0.0,0.0,12.3449354171753,0.0 +InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.0,8.94974708557129,0.0,0.0,1.0,1.85355341434479,7.47487354278564,1258.09997558594,57.9097175598145,4.0,0.0,0.353553384542465,4.97487354278564,0.0,55.9487342834473,0.0,82.0,1357.98132324219,0.0,4.10615539550781,0.0,74.1847991943359,0.0,0.0,0.0,1.78033006191254,61.4398422241211,0.0,0.0,0.0,0.0,1475.92126464844,1.29549515247345,0.0,0.0,2.0,2.0,1821.19775390625,0.603553414344788,67.8181686401367,0.0,0.0,1820.50048828125,0.0,8.0,0.0,0.0,1649.79467773438,2.0,0.0,0.0,0.0,6.58407163619995,0.0,0.0,0.0,11.3550128936768,0.0,0.0,0.0,11.9540205001831,0.0,0.0,0.0,16.7507877349854,0.0,4.38178062438965,14.4787397384644,0.670820415019989,0.5,0.0,15.9270429611206,0.0,0.0,0.0,0.0,13.5658483505249,0.0,0.0,0.0,0.0,13.7110996246338,0.0,0.0,0.0,0.0,0.0,11.2262506484985,0.0,0.0,0.0,1.44224953651428,0.0,19.0,0.595385253429413,0.0,4.0,12.0262660980225,0.711378633975983,0.0,0.0,9.83364868164062,-0.470932185649872,6.70454072952271,4.36259603500366,0.0,0.0,0.0,0.0,0.0,0.397346585988998,0.0,0.0,5.24792766571045,2.87132024765015,-0.366467952728271,,0.0,0.0,0.0,0.0,0.0,4.62132024765015,0.0,8.0,0.186016753315926,0.0,3.32582521438599,0.0,0.0,282.0,0.0,0.0,,0.0,0.0,0.0,0.0,792.0,0.0,0.0,171.320007324219,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.89464569091797,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,14.7781744003296,0.0 +InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.0,6.63022899627686,0.0,0.0,0.800000011920929,1.01474142074585,5.83466577529907,602.039978027344,16.268913269043,1.0,0.0,0.0,3.91976571083069,0.0,15.4948320388794,0.0,64.0,703.625732421875,0.0,3.25076985359192,3.0,20.712760925293,0.0,0.117851130664349,0.0,2.28936100006104,19.2144832611084,0.0,0.0,0.0,0.0,769.311462402344,1.36763274669647,0.0,1.0,0.0,0.0,978.442321777344,0.818795144557953,16.8548202514648,0.142857149243355,0.0,908.439636230469,0.0,3.0,0.0,0.0,700.105895996094,0.0,1.0,0.0,0.0,0.435097366571426,0.0,2.40685200691223,0.0,0.557734251022339,0.0,0.0,0.0,0.544049918651581,0.0,0.0,0.0,8.31918334960938,0.0,0.316794484853745,4.39743566513062,0.0,0.444444447755814,0.0,2.81415867805481,0.0,0.0196418557316065,0.0,0.25,1.58411419391632,0.0,0.0,0.0,0.0,1.07918167114258,0.0,1.0,0.0,0.0,0.0,0.628866016864777,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.347441136837006,0.0,2.0,0.280694365501404,0.111111111938953,0.0,0.0,5.77777767181396,-0.163932979106903,0.139237225055695,2.00593781471252,0.0,0.0,0.0,0.0,0.0,-0.0306522343307734,2.05947661399841,0.0,4.80735492706299,1.60537827014923,0.012495506554842,,0.0,0.0240562614053488,0.0,0.0,0.0,2.43320798873901,0.0,3.96000003814697,-0.0227768588811159,0.0344681032001972,2.93088245391846,0.0,0.0,182.0,0.0,0.0,,0.0,1.0,0.0,0.0,328.0,0.0,0.0,67.8399963378906,0.0680413842201233,0.0,0.0,3.0,0.164266422390938,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.33481526374817,17.0,0.0,0.0,7.18844223022461,0.0,0.0,0.0,0.0,1.0,10.5520420074463,0.0 +InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,10.3799180984497,0.0,0.0,1.0,1.96120929718018,10.0367803573608,834.070007324219,27.4212837219238,1.0,0.0,0.0,8.61163425445557,0.0,26.6567363739014,0.0,120.0,1322.07177734375,0.0,7.13195848464966,5.0,41.3134727478027,0.0,0.62265956401825,0.0,5.547278881073,48.6331558227539,1.0,0.0,0.0,0.0,1593.6826171875,4.11344289779663,2.4663667678833,0.0,0.0,0.0,2329.41552734375,2.80223941802979,44.1858177185059,1.41714465618134,0.0,2463.5390625,0.0,0.0,0.0,0.0,2039.6943359375,0.0,5.0,0.0,0.0,1.31305491924286,0.0,15.1241436004639,0.0,1.70420050621033,0.0,0.0,0.0,2.05662989616394,0.0,0.0,0.0,11.0940160751343,0.0,0.687337934970856,6.34999465942383,0.0,0.5,0.0,4.93372344970703,0.0,0.115376368165016,0.0,0.0,3.44985365867615,0.0,0.0,0.0,0.0,2.38159418106079,0.0,0.0,0.0,0.0,0.0,1.62139940261841,0.0,0.0,0.0,0.0,0.0,16.84375,0.730861186981201,0.0,0.0,0.926616668701172,0.0,0.0,0.0,6.48148155212402,-0.126953318715096,0.529114484786987,0.0,0.0,0.0,0.0,0.0,0.0,-0.251307457685471,0.0,0.0,5.45943164825439,4.74640226364136,-0.146527543663979,,0.0,0.0618999414145947,0.0,0.0,0.0,7.5570855140686,0.0,3.16534781455994,0.230812728404999,0.11434417963028,11.1309700012207,0.0,0.0,368.0,0.0,0.0,,0.0,1.0,0.0,0.0,986.0,0.0,0.0,127.449996948242,0.168957859277725,0.0,0.0,7.0,0.533011436462402,1.0,0.0,0.0,12.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.60102272033691,40.0,0.0,0.0,15.9185342788696,0.0,0.0,0.0,0.0,0.0,16.0161437988281,0.0 +InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,,12.3750476837158,,,0.875,2.38108277320862,11.7762222290039,1654.05004882812,43.7489128112793,,1.0,0.16666667163372,8.62395191192627,0.0,33.5639343261719,,136.0,1666.56994628906,,7.03526210784912,9.0,51.7153396606445,0.0,0.282117545604706,,5.55336618423462,41.5564880371094,1.0,0.0,0.136082768440247,,1928.92138671875,3.16624927520752,0.0,2.0,,,2411.59497070312,2.08709526062012,44.7920532226562,0.534522473812103,,2218.34399414062,,3.0,0.0,,2065.16577148438,,0.0,0.0,,2.27008318901062,0.0,5.31624794006348,,2.46572494506836,,0.0,2.38249540328979,2.89146399497986,,,,16.1278419494629,0.0,1.76344215869904,9.14603614807129,0.16666667163372,0.466666668653488,0.0,7.95922899246216,0.0,0.193447262048721,,0.0,4.81392240524292,0.0,,0.0,,3.14340925216675,0.0,0.0,,,0.0962250456213951,2.2006471157074,1.0,,0.0,0.200000002980232,,20.7270412445068,0.481976836919785,,2.0,1.0022120475769,0.5,0.0,0.16666667163372,9.0,-0.267454773187637,0.467383503913879,2.66794109344482,,,0.512891709804535,,,0.0712190046906471,3.33362126350403,0.407229274511337,5.70043992996216,3.77821469306946,-0.022918438538909,,2.0,0.584890842437744,,0.0,0.0,5.5912127494812,,5.51770114898682,-0.0495977886021137,0.644676744937897,7.23982620239258,0.0,0.16666667163372,644.0,0.0,0.0,,0.547409534454346,2.0,0.496193736791611,1.0,1945.0,0.0,,35.5299987792969,1.1257266998291,0.0,,3.0,1.37706232070923,1.0,,0.0,11.0,0.0,2.0,0.0,0.0,0.0,,,,3.0,,0.0,,0.0,13.4274263381958,34.0,0.0,0.0,16.5227203369141,0.0,0.0,1.5474466085434,,1.0,18.7338409423828, +InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,1.73205077648163,0.0,0.0,1.0,0.577350258827209,1.73205077648163,3.03999996185303,49.5814971923828,0.0,0.0,0.0,0.0,0.0,26.5859260559082,0.0,12.0,88.1253967285156,0.0,0.0,0.0,5.32340717315674,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,69.4881134033203,0.0,1.5,0.0,0.0,0.0,62.2679405212402,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.78045749664307,0.0,0.0,1.60356748104095,0.0,0.5,0.0,0.327326834201813,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.193335801362991,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,-0.145001843571663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0483339503407478,0.0,0.0,3.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,,0.0,0.0,0.0,0.0,9.0,0.0,0.0,57.2000007629395,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0 +InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,5.57538747787476,0.0,0.0,1.0,1.18972265720367,5.41302490234375,544.039978027344,15.0978765487671,3.0,0.0,0.0,3.0808801651001,0.0,14.3246440887451,0.0,56.0,479.616424560547,0.0,2.97274971008301,0.0,20.9801425933838,0.0,0.0,0.0,1.64266431331635,14.9925518035889,1.0,0.0,0.0,0.0,520.124084472656,1.33633148670197,0.0,1.0,0.0,0.0,660.572082519531,0.291257828474045,15.2093982696533,0.825481832027435,0.0,558.152465820312,0.0,5.0,0.0,0.0,429.277130126953,0.0,0.0,0.0,0.0,0.464261829853058,0.0,2.38110160827637,0.0,0.732688903808594,0.0,0.0,0.0,0.645101487636566,0.0,0.0,0.0,7.57215070724487,0.0,0.414266437292099,4.05795669555664,0.0,0.5,0.0,2.92510581016541,0.0,0.0,0.0,0.0,1.58915197849274,0.0,0.0,0.0,0.0,1.2160941362381,0.0,0.0,0.0,0.0,0.0,0.584344267845154,0.0,0.0,0.0,1.19055080413818,0.0,10.0833330154419,0.582213878631592,0.0,3.0,0.368961304426193,0.57235711812973,0.0,0.0,4.296875,-0.398548871278763,0.0523368380963802,0.944940805435181,0.0,0.0,0.0,0.0,0.0,0.249255999922752,4.44007921218872,0.0,4.58496236801147,1.25592231750488,-0.252439826726913,,0.0,0.0226804614067078,0.0,0.0,0.0,2.40841889381409,0.0,3.515625,0.194190248847008,0.0546201802790165,2.43677186965942,0.0,0.0,114.0,0.0,0.0,,0.0,1.0,0.0,0.0,202.0,0.0,0.0,44.7599983215332,0.0680413842201233,0.0,0.0,0.0,0.184195280075073,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,0.0,0.0,2.30940103530884,0.0,0.0,0.0,0.0,1.0,9.13782787322998,0.0 +InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,4.49480056762695,0.0,0.0,0.333333343267441,1.78445708751678,5.01850748062134,486.010009765625,10.7744693756104,0.0,1.0,0.25,2.60683298110962,0.0,10.3320922851562,0.0,50.0,578.768005371094,0.0,2.82353281974792,0.0,15.6641836166382,0.0,0.0,0.0,1.02022004127502,11.6641836166382,1.0,0.0,0.0,0.0,642.936950683594,0.888071179389954,0.0,0.0,0.0,0.0,873.716613769531,0.0,10.3283681869507,0.0,0.0,624.490844726562,0.0,3.0,0.0,0.0,376.789611816406,0.0,0.0,0.0,0.0,1.14101088047028,0.0,0.5,0.0,2.11472511291504,0.0,0.0,1.0,1.65225005149841,0.0,0.0,0.0,6.8998122215271,0.0,1.49456429481506,3.69568800926208,0.25,0.25,0.0,3.97477006912231,0.0,0.0,0.0,0.0,1.81756365299225,0.0,0.0,0.0,0.0,1.66589295864105,0.0,0.0,0.0,0.0,0.0,0.580510377883911,1.0,0.0,0.0,0.0,0.0,8.10000038146973,0.124263778328896,0.0,3.0,0.415213376283646,0.944940805435181,0.0,0.0,2.55999994277954,-0.0354303121566772,0.0,3.57165241241455,0.0,0.0,0.0,0.0,0.0,-0.0288949124515057,2.40187382698059,0.0,4.32192802429199,1.60760700702667,0.0151210743933916,,2.0800838470459,0.0360843911767006,0.0,0.0,0.0,3.65504050254822,0.0,2.28571438789368,-0.0129277408123016,0.122984565794468,3.25038290023804,0.0,0.0,70.0,0.0,0.0,,0.0,2.0,0.0,1.0,109.0,0.0,0.0,17.0699996948242,0.0589255653321743,0.0,0.0,0.0,0.235702261328697,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5,11.0,0.0,0.0,4.1601676940918,0.0,0.0,2.0800838470459,0.0,2.0,7.77602100372314,0.0 +InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,5.46410179138184,0.0,6.0,0.25,1.15470051765442,5.154700756073,12.0600004196167,58.2765197753906,0.0,0.0,0.0,4.97606754302979,0.0,23.7104244232178,0.0,60.0,1112.02917480469,0.0,2.87293410301208,0.0,41.4208488464355,0.0,0.666666686534882,0.0,1.65868926048279,90.6973724365234,0.0,0.0,0.0,0.0,1287.06384277344,0.829344630241394,0.0,0.0,0.0,0.0,1797.39135742188,0.222222223877907,69.986946105957,0.0,0.0,1744.31628417969,0.0,0.0,0.0,0.0,845.620544433594,0.0,0.0,0.0,0.0,2.77899146080017,0.0,9.12546539306641,0.0,3.65978360176086,0.0,0.0,0.0,4.78164720535278,0.0,0.0,0.0,9.80336093902588,0.0,0.85042005777359,4.90168046951294,0.0,0.200000002980232,0.0,4.15168046951294,0.0,0.482142865657806,0.0,0.0,4.0044116973877,0.0,0.0,0.0,0.0,2.00220584869385,0.0,0.0,0.0,0.0,0.0,1.00110292434692,0.0,0.0,0.0,0.0,0.0,10.0833330154419,0.298728197813034,0.0,0.0,0.45367643237114,0.0,0.0,0.0,3.3950617313385,0.0,0.120535716414452,0.0,0.0,0.0,0.0,0.0,0.0,-0.149364098906517,0.0,0.0,4.58496236801147,3.64273452758789,-0.0746820494532585,,0.0,0.015625,0.0,0.0,0.0,4.97606754302979,0.0,1.5625,0.0,0.106302507221699,7.01965713500977,0.0,0.0,102.0,0.0,0.0,,0.0,0.0,0.0,0.0,174.0,0.0,0.0,0.0,0.0370370373129845,0.0,0.0,6.0,0.222222223877907,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.46410179138184,0.0 +InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,,7.30886173248291,,,1.0,0.75809121131897,6.14849710464478,519.030029296875,16.9089260101318,1.0,0.0,0.0,5.12524175643921,0.0,17.3286457061768,,74.0,846.215026855469,,4.04780149459839,7.0,23.5455856323242,0.0,0.136082768440247,,3.36411070823669,23.1587371826172,0.0,0.0,0.0,0.0,968.264526367188,2.09264492988586,0.0,0.0,,,1294.69812011719,1.38631558418274,18.9928302764893,0.5,,1243.97448730469,,0.0,0.0,,913.325561523438,,1.0,0.0,,0.570337891578674,0.0,3.14734530448914,,0.765579283237457,,0.0,0.0,0.857429087162018,,,,8.3441276550293,0.0,0.255252510309219,4.62404251098633,0.0,0.5,0.0,3.08552765846252,0.0,0.0410666055977345,,0.0,2.14216327667236,2.0,,0.0,,1.42868208885193,0.0,0.0,,,0.0,0.969816863536835,0.0,,0.0,0.0,,11.484375,0.29770827293396,,1.0,0.464180260896683,0.0,0.0,0.0,5.36507940292358,-0.271495074033737,0.250395506620407,1.07576775550842,0.0,,0.0,,0.0,0.212136849761009,1.01626551151276,0.0,4.90689039230347,1.81439781188965,-0.097599595785141,,0.0,0.0518340393900871,,0.0,0.0,2.83498930931091,,2.76543211936951,0.000479903683299199,0.0675251036882401,3.97108125686646,0.0,0.0,194.0,0.0,0.0,,0.0,1.0,0.0,0.0,362.0,0.0,,41.8199996948242,0.151374712586403,0.0,,1.0,0.251375645399094,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,,,,2.0,,1.0,,0.0,8.73702907562256,21.0,0.0,0.0,11.1401453018188,0.0,0.0,0.0,0.0,0.0,10.6733617782593, +InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.0,13.5307292938232,0.0,1.0,0.875,3.59247779846191,13.6230974197388,1997.06005859375,42.767822265625,1.0,1.0,0.455341815948486,10.4508361816406,0.0,35.6933670043945,0.0,156.0,1846.8603515625,0.0,7.5930643081665,8.0,55.925708770752,0.0,1.13732385635376,0.0,5.90348052978516,61.0287780761719,1.0,0.0,0.340206921100616,3.0,2190.77783203125,3.8605170249939,0.0,1.0,0.0,0.0,2904.3125,2.57428812980652,48.9697494506836,0.5,0.0,2876.21630859375,0.0,5.0,0.0,0.0,2563.14892578125,0.0,0.0,0.0,0.0,3.09238886833191,0.0,8.04298305511475,0.0,3.23703503608704,0.0,0.0,3.97282028198242,3.61398553848267,0.0,0.0,0.0,17.1422424316406,0.0,1.81872248649597,9.66043758392334,0.180165395140648,0.466666668653488,0.0,8.30781841278076,0.0,0.374760419130325,0.0,0.0,5.83561897277832,0.0,0.0,0.0,0.0,3.5653920173645,0.0,0.0,0.0,0.0,0.105062037706375,2.39987826347351,2.0,0.0,0.0,0.0,0.0,23.6586894989014,0.577417373657227,0.0,3.0,1.27447426319122,0.595275402069092,0.0,0.16666667163372,9.24038028717041,-0.331160008907318,0.664167106151581,4.61173677444458,0.0,0.0,0.512891709804535,0.0,0.0,0.0272545516490936,5.86913633346558,0.407229274511337,5.85798120498657,6.52909851074219,0.0435613468289375,,1.72840261459351,0.550671100616455,0.0,0.0,0.0,7.91972541809082,0.0,5.43751811981201,0.0627700984477997,0.586182355880737,10.0690298080444,0.25,0.16666667163372,719.0,0.0,0.0,,0.547409534454346,2.0,0.496193736791611,1.0,2490.0,0.0,0.0,26.2999992370605,1.07641398906708,0.0,0.0,4.0,1.38176369667053,2.0,0.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,11.7522029876709,44.0,0.0,0.0,18.6765785217285,0.0,0.0,2.50240516662598,0.0,1.0,21.3969764709473,0.0 +InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,0.0,9.66823387145996,0.0,0.0,0.800000011920929,1.26256453990936,8.4661693572998,404.059997558594,34.5244216918945,0.0,0.0,0.0,7.9914379119873,0.0,29.6756954193115,0.0,108.0,1881.42578125,0.0,6.77163600921631,4.0,47.0190200805664,0.0,0.508714139461517,0.0,5.76115036010742,65.8111114501953,2.0,2.0,0.0,0.0,2310.60913085938,4.09578990936279,0.200000002980232,0.0,2.0,0.0,3404.0927734375,2.90776705741882,53.3403434753418,0.0,0.0,3657.9609375,0.0,0.0,0.0,0.0,2892.39599609375,0.0,0.0,2.0,0.0,2.72970271110535,0.0,12.7624530792236,0.0,3.99146032333374,0.0,0.0,0.0,5.61305141448975,0.0,0.0,0.0,11.6245155334473,0.0,0.960834145545959,7.48245429992676,0.0,0.444444447755814,0.200000002980232,6.50081920623779,0.0,0.331546127796173,0.0,0.0,5.86903953552246,0.0,0.0,0.0,0.0,4.54733562469482,0.0,0.0,0.0,0.0,0.0,3.71890878677368,0.0,0.0,0.0,0.0,0.0,14.9173555374146,0.510568141937256,0.0,0.0,2.40251278877258,0.0,0.0,0.0,6.01171875,-0.0802593380212784,1.52427458763123,0.0,0.0,0.0,0.0,0.0,0.0,-0.141341090202332,0.0,0.0,5.32192802429199,3.89331889152527,0.0329538583755493,,0.0,0.168402776122093,0.0,0.0,0.0,6.67327117919922,0.0,2.49343585968018,-0.0756509229540825,0.346851021051407,10.3786191940308,0.0,0.0,306.0,0.0,2.0,,0.0,4.0,0.0,0.0,724.0,0.0,0.0,,0.175925925374031,0.0,0.0,2.0,0.417773127555847,4.0,0.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.19578075408936,38.0,0.0,0.0,14.3636169433594,0.0,0.0,0.0,0.0,0.0,14.2756567001343,0.0 +InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,7.72034692764282,0.0,0.0,1.0,1.24401688575745,7.34817171096802,601.030029296875,17.079963684082,0.0,0.0,0.0,6.01508140563965,0.0,18.6647415161133,0.0,88.0,1098.57958984375,0.0,5.09853601455688,7.0,27.3294811248779,0.0,0.16666667163372,0.0,4.59668731689453,26.4956665039062,0.0,0.0,0.0,0.0,1301.53784179688,3.14484739303589,0.0,0.0,0.0,0.0,1854.83581542969,2.18630528450012,19.3847179412842,0.0,0.0,1769.99560546875,0.0,0.0,0.0,0.0,1230.3720703125,0.0,0.0,0.0,0.0,0.835825800895691,0.0,5.5365195274353,0.0,1.06333565711975,0.0,0.0,0.0,1.33825814723969,0.0,0.0,0.0,8.64336585998535,0.0,0.488216191530228,5.07798194885254,0.0,0.5,0.125,3.89264726638794,0.0,0.0430331490933895,0.0,0.5,2.660893201828,4.0,0.0,0.0,0.0,1.85645461082458,0.0,2.0,0.0,0.0,0.0,1.37801265716553,0.0,0.0,0.0,0.0,0.0,11.1111106872559,0.116864621639252,0.0,0.0,0.744451701641083,0.0,0.0,0.0,4.34911251068115,-0.0389940030872822,0.430994957685471,0.0,0.0,0.0,0.0,0.0,0.0,-0.0142110912129283,0.0,0.0,5.0,2.49744319915771,-0.0493494980037212,,0.0,0.0642499551177025,0.0,0.0,0.0,3.83049893379211,0.0,2.20415234565735,0.0640757754445076,0.114339932799339,5.9078803062439,0.0,0.0,226.0,0.0,0.0,,0.0,0.0,0.0,0.0,413.0,0.0,0.0,,0.191638320684433,0.0,0.0,2.0,0.485667705535889,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,6.71303987503052,25.0,0.0,0.0,16.7830562591553,1.0,0.0,0.0,0.0,0.0,11.1209554672241,0.0 +InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,6.63022899627686,0.0,0.0,0.800000011920929,0.964203774929047,5.72441577911377,443.049987792969,59.5270042419434,1.0,0.0,0.0,4.45590209960938,0.0,21.5350666046143,0.0,64.0,791.780578613281,0.0,2.72527766227722,4.0,31.9350109100342,0.0,0.16666667163372,0.0,2.07069683074951,30.9622116088867,1.0,0.0,0.0,0.0,858.254577636719,1.09986639022827,0.0,0.0,0.0,0.0,1060.73010253906,0.664820194244385,19.6457843780518,0.333333343267441,0.0,924.940490722656,0.0,0.0,0.0,0.0,635.042114257812,0.0,0.0,0.0,0.0,0.777153849601746,0.0,0.965489387512207,0.0,0.640596330165863,0.0,0.0,0.0,0.700585782527924,0.0,0.0,0.0,9.53707218170166,0.0,0.547590792179108,4.76911449432373,0.0,0.444444447755814,0.0,3.53276348114014,0.0,0.0186339002102613,0.0,0.0,2.18402051925659,0.0,0.0,0.0,0.0,1.08266484737396,0.0,0.0,0.0,0.0,0.0,0.794103801250458,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.36303585767746,0.0,2.0,0.357253581285477,0.333333343267441,0.0,0.0,5.77777767181396,-0.215426027774811,0.145927682518959,1.34275674819946,0.0,0.0,0.0,0.0,0.0,-0.00106651126407087,1.3811993598938,0.0,4.80735492706299,1.99129748344421,0.127596989274025,,0.0,0.0277777779847383,0.0,0.0,0.0,2.0913462638855,0.0,3.96000003814697,-0.117897219955921,0.0684433579444885,2.50172114372253,0.0,0.0,189.0,0.0,0.0,,0.0,1.0,0.0,0.0,333.0,0.0,0.0,41.5699996948242,0.0833333358168602,0.0,0.0,2.0,0.142258897423744,0.0,0.0,0.0,6.0,1.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,17.0,0.0,0.0,6.29469060897827,0.0,1.0,0.0,0.0,0.0,10.5520420074463,0.0 +InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,0.0,9.34155368804932,0.0,1.0,1.0,2.36467933654785,9.11740112304688,776.080017089844,34.0733184814453,0.0,0.0,0.288675129413605,7.18844079971313,0.0,26.2200984954834,0.0,104.0,1183.64111328125,0.0,5.39546060562134,4.0,43.5361862182617,0.0,0.786957681179047,0.0,4.07628583908081,48.9999122619629,1.0,0.0,0.144337564706802,3.0,1387.61462402344,2.67729735374451,0.0,1.0,0.0,0.0,1940.05639648438,2.02689647674561,40.5771141052246,0.0,0.0,1992.6435546875,0.0,2.0,0.0,0.0,1578.6201171875,0.0,0.0,0.0,0.0,1.52401638031006,0.0,3.92513632774353,0.0,1.81097424030304,0.0,0.0,1.37753260135651,1.92012345790863,0.0,0.0,0.0,11.2944574356079,0.0,0.707448959350586,6.34039735794067,0.0134987309575081,0.5,0.0,4.85109949111938,0.0,0.168842926621437,0.0,0.0,3.57219219207764,0.0,0.0,0.0,0.0,2.26736545562744,0.0,0.0,0.0,0.0,0.00449957698583603,1.37162125110626,1.0,0.0,0.0,0.0,0.0,16.3718814849854,0.5957972407341,0.0,1.0,0.754760503768921,0.0,0.0,0.0,6.40582704544067,-0.261650681495667,0.464842200279236,0.783501863479614,0.0,0.0,0.0,0.0,0.0,-0.110788330435753,1.22089838981628,0.0,5.32192802429199,4.44852209091187,0.0914408341050148,,0.111111111938953,0.0541300922632217,0.0,0.0,0.0,6.05244159698486,0.0,3.62130188941956,-0.0130257392302155,0.0933028012514114,7.99207496643066,0.0,0.0,317.0,0.0,0.0,,0.0,1.0,0.0,0.0,797.0,0.0,0.0,,0.138888895511627,0.0,0.0,2.0,0.272249013185501,0.0,0.0,0.333333343267441,7.0,2.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.92513632774353,33.0,0.0,0.0,8.69380855560303,0.0,1.0,1.61098504066467,0.0,1.0,14.9138488769531,0.0 +InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,4.70190715789795,0.0,0.0,0.75,0.577350258827209,3.60419034957886,271.049987792969,18.3966674804688,1.0,0.0,0.0,2.54611206054688,0.0,14.0557765960693,0.0,38.0,450.91650390625,0.0,0.977283895015717,0.0,16.3291130065918,0.0,0.0,0.0,0.721404492855072,13.6323146820068,0.0,0.0,0.0,0.0,435.928314208984,0.402368932962418,0.0,1.0,1.0,0.0,451.004272460938,0.0833333358168602,8.66633987426758,0.5,0.0,377.007293701172,0.0,1.0,0.0,0.0,265.070159912109,0.0,1.0,0.0,0.0,0.444746911525726,0.0,0.333333343267441,0.0,0.195091232657433,0.0,0.0,0.0,0.135339453816414,0.0,0.0,0.0,6.97463417053223,0.0,0.314686119556427,3.84184956550598,0.0,0.428571432828903,0.0,2.41096806526184,0.0,0.0,0.0,0.0,1.40790450572968,0.0,0.0,0.0,0.0,0.294998288154602,0.0,0.0,0.0,0.0,0.0,0.167138949036598,0.0,0.0,0.0,0.0,0.0,10.0,0.279083609580994,0.0,3.0,0.0954124182462692,0.598408460617065,0.0,0.0,5.76000022888184,-0.215917870402336,0.025000000372529,0.0,0.0,0.0,0.0,0.0,0.0,0.0902719870209694,2.21041893959045,0.0,4.32192802429199,0.985598564147949,0.0347242802381516,,0.0,0.0,0.0,0.0,0.0,0.643950521945953,0.0,5.53086423873901,-0.0830821320414543,0.0,0.638071179389954,0.0,0.0,96.0,0.0,0.0,,0.0,2.0,0.0,0.0,141.0,0.0,0.0,79.4800033569336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.98312759399414,0.0 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,,3.3938467502594,,,0.333333343267441,0.288675129413605,2.74318218231201,102.01000213623,14.7127532958984,,0.0,0.0,1.89384686946869,,8.95173740386963,,30.0,338.915740966797,,1.30671286582947,5.0,11.9034748077393,0.0,0.0,,0.901047587394714,8.90347480773926,,0.0,0.0,,351.276214599609,0.20412415266037,0.0,0.0,,,386.591156005859,0.0,2.95173740386963,0.0,,229.686569213867,,0.0,0.0,,38.188850402832,,,0.0,,0.218217894434929,0.0,0.0,,0.188982233405113,,0.0,0.0,0.145478591322899,,,,4.5206446647644,0.0,0.188982233405113,2.4776303768158,0.0,0.25,0.0,1.73200392723083,0.0,0.0,,0.0,0.985086858272552,0.0,,0.0,,0.560145676136017,0.0,0.0,,,0.0,0.31843826174736,0.0,,0.0,0.0,,5.14285707473755,0.0398882701992989,,0.0,0.0727392956614494,0.0,0.0,0.0,2.34375,-0.0127770155668259,0.0,0.0,,,0.0,,,-0.00663653016090393,0.0,0.0,3.80735492706299,0.40824830532074,-0.000509866105858237,,0.0,0.0320750139653683,,0.0,0.0,0.433012694120407,,1.5,-2.07226748898393e-05,0.0363696478307247,0.40824830532074,0.0,0.0,45.0,,,,0.0,0.0,0.0,0.0,42.0,0.0,,0.0,0.102062076330185,0.0,,1.0,0.102062076330185,0.0,,0.0,6.0,0.0,0.0,,0.0,0.0,,,,0.0,,,,,6.08364343643188,5.0,,0.0,3.04182171821594,,,0.0,,0.0,5.11288404464722, +InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.0,5.75674867630005,0.0,0.0,0.75,0.402368932962418,4.10338878631592,768.030029296875,19.2622108459473,0.0,0.0,0.0,2.86768674850464,0.0,15.1702184677124,0.0,46.0,721.189575195312,0.0,2.14599895477295,0.0,19.2254848480225,0.0,0.117851130664349,0.0,1.26007962226868,17.8344020843506,1.0,0.0,0.0,0.0,736.148559570312,0.477670907974243,0.0,0.0,1.0,0.0,808.208618164062,0.16666667163372,17.5020313262939,0.0,0.0,810.279907226562,0.0,6.0,0.0,0.0,697.434143066406,0.0,0.0,0.0,0.0,0.577858865261078,0.0,0.0,0.0,0.871702790260315,0.0,0.0,0.0,1.02500665187836,0.0,0.0,0.0,9.11574077606201,0.0,0.223606795072556,5.65990447998047,0.0,0.428571432828903,0.0,3.90123462677002,0.0,0.0559016987681389,0.0,0.0,2.30688452720642,0.0,0.0,0.0,0.0,1.6610734462738,0.0,0.0,0.0,0.0,0.0,1.05626559257507,0.0,0.0,0.0,0.0,0.0,12.0,0.208221346139908,0.0,3.0,0.499101728200912,0.451168537139893,0.0,0.0,7.63888883590698,-0.177008062601089,0.193649172782898,4.58965730667114,0.0,0.0,0.0,0.0,0.0,0.14406281709671,0.825481832027435,0.0,4.58496236801147,1.02022004127502,-0.0693128257989883,,0.0,0.0,0.0,0.0,0.0,1.44280898571014,0.0,5.32544374465942,-0.00612780265510082,0.0,1.65829122066498,0.0,0.0,116.0,0.0,0.0,,0.0,1.0,0.0,0.0,220.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58146524429321,13.0,0.0,0.0,2.12570738792419,0.0,1.0,0.0,0.0,5.0,9.39734077453613,0.0 +InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,3.9318516254425,0.0,0.0,0.666666686534882,0.20412415266037,2.91228413581848,200.0,8.0,0.0,1.0,0.0,2.30209517478943,0.0,8.0,0.0,34.0,387.989349365234,0.0,1.59538793563843,5.0,9.0,0.0,0.0,0.0,1.10517168045044,7.0,0.0,0.0,0.0,0.0,404.009490966797,0.348461717367172,0.0,1.0,0.0,0.0,453.287109375,0.144337564706802,3.0,0.0,0.0,327.250152587891,0.0,0.0,0.0,0.0,119.919326782227,0.0,0.0,0.0,0.0,0.179152488708496,0.0,0.0,0.0,0.174792468547821,0.0,0.0,0.0,0.119434997439384,0.0,0.0,0.0,4.67120838165283,1.0,0.0962250456213951,2.60760712623596,0.0,0.400000005960464,0.0,1.6148077249527,0.0,0.0,0.0,0.0,1.03527474403381,0.0,0.0,0.0,0.0,0.589121699333191,0.0,0.0,0.0,0.0,0.0,0.335167527198792,0.0,0.0,0.0,0.0,0.0,6.125,0.00121217640116811,0.0,0.0,0.0823979601264,0.0,0.0,0.0,3.11111116409302,-0.00027736253105104,0.0261891391128302,2.00414514541626,0.0,0.0,0.0,0.0,0.0,-0.000279504369245842,0.5,0.0,4.0,0.492799282073975,-4.66834135295358e-05,,0.0,0.0320750139653683,0.0,0.0,0.0,0.594861328601837,0.0,1.79999995231628,-2.49632171289704e-06,0.0185185186564922,0.492799282073975,0.0,0.0,60.0,0.0,0.0,,0.0,0.0,0.0,0.0,64.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,1.0,0.0721687823534012,1.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,7.73231601715088,7.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,0.0,0.0,5.81999111175537,0.0 +InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.0,13.2735185623169,0.0,0.0,1.0,2.64660596847534,12.1289386749268,1453.11999511719,40.9889869689941,3.0,0.0,0.25,8.94894886016846,0.0,41.7160797119141,1.0,138.0,1753.1279296875,0.0,7.49246788024902,5.0,52.1403656005859,0.0,0.164266422390938,0.0,5.39859533309937,55.3205757141113,3.0,0.0,0.0,0.0,1994.56555175781,3.64358472824097,1.31037068367004,1.0,0.0,0.0,2729.15258789062,2.25767683982849,61.4680061340332,1.73205077648163,0.0,2704.748046875,0.0,3.0,0.0,0.0,2660.70239257812,0.0,1.0,0.0,0.0,1.22102105617523,0.0,5.03232908248901,0.0,1.68742859363556,0.0,0.0,0.0,1.77934956550598,0.0,0.0,0.0,15.699312210083,0.0,0.840790271759033,8.61942958831787,0.0510949455201626,0.5,0.0,6.16586446762085,0.0,0.041490912437439,0.0,0.0,3.97224426269531,0.0,0.0,0.0,0.0,2.69823408126831,0.0,0.0,0.0,0.0,0.0,1.69896376132965,0.0,0.0,0.0,0.360562384128571,0.0,24.2711067199707,1.07829451560974,0.0,3.0,0.9185471534729,0.284218370914459,0.0,0.0,11.4075002670288,-0.769376039505005,0.492772251367569,2.30076956748962,0.0,0.0,0.0,0.0,0.0,0.594221770763397,3.53539276123047,0.0,5.80735492706299,4.00450420379639,-0.74599951505661,,0.0,0.0422115363180637,0.0,0.0,0.0,7.04836750030518,0.0,7.65052080154419,0.786065697669983,0.0517708286643028,8.68505859375,0.0,0.0,633.0,0.0,0.0,,0.0,2.0,0.0,0.0,2240.0,0.0,0.0,,0.151374712586403,0.0,0.0,5.0,0.251375645399094,0.0,0.0,2.38110160827637,5.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,4.39190816879272,41.0,0.0,0.0,9.80857467651367,2.0,0.0,0.0,0.0,1.0,20.7338409423828,0.0 +InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.00999999046326,2.35998797416687,0.0,0.0,0.0,0.0,0.0,1.16618525981903,0.0,2.0,11.7436246871948,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.85309076309204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.258198887109756,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.118922658264637,0.0,0.0,0.0,0.0,1.0,0.0,0.0,-0.0594613291323185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0 +InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,0.0,10.6269588470459,0.0,2.0,1.0,1.66026616096497,9.61647987365723,1219.06994628906,40.0544090270996,2.0,0.0,0.102062076330185,7.83062505722046,1.0,30.4227561950684,0.0,116.0,1513.72631835938,0.0,6.96333885192871,5.0,46.2907791137695,0.0,0.260110020637512,0.0,4.74748420715332,45.3567276000977,0.0,0.0,0.0416666679084301,0.0,1788.72180175781,3.71878933906555,0.0,0.0,0.0,0.0,2565.99829101562,2.51125693321228,59.1927146911621,0.0,0.0,2489.94140625,0.0,3.0,0.0,0.0,2457.5107421875,0.0,0.0,0.0,0.0,1.56492567062378,0.0,2.18224716186523,0.0,2.50941944122314,0.0,0.0,2.0,2.81212210655212,0.0,0.0,0.0,13.7184534072876,0.0,0.869245052337646,7.98073291778564,0.0294627826660872,0.5,0.0,6.15331315994263,0.0,0.100940354168415,0.0,0.0,4.19610595703125,0.0,0.0,0.0,0.0,3.21686863899231,0.0,0.0,0.0,0.0,0.00850517302751541,1.8999091386795,1.0,0.0,0.0,0.5,0.0,16.84375,0.577384054660797,0.0,1.0,1.32376873493195,0.0,0.0,0.0,7.2664361000061,-0.309812545776367,0.728834271430969,1.84706079959869,0.0,0.0,0.0,0.0,0.0,-0.0525560714304447,0.689297556877136,0.0638349279761314,5.45943164825439,3.5301513671875,0.0743065103888512,,0.200000002980232,0.110260978341103,0.0,0.0,0.0,6.55422782897949,0.0,3.75308632850647,0.0191461406648159,0.164284870028496,8.4313440322876,0.0,0.0,354.0,0.0,0.0,,0.0,0.0,0.246399641036987,0.0,1000.0,0.0,0.0,,0.373366594314575,0.0,0.0,3.0,0.523883938789368,0.0,0.0,0.5,9.0,0.0,1.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,8.59684944152832,32.0,3.0,0.0,11.1509618759155,3.0,0.0,3.47938084602356,0.0,4.0,15.5791397094727,0.0 +InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.0,5.57582759857178,0.0,0.0,0.75,1.215451836586,4.5698618888855,397.070007324219,32.5893135070801,2.0,0.0,0.176776692271233,3.64472055435181,0.0,30.6388301849365,0.0,50.0,666.173950195312,0.0,1.40253889560699,0.0,38.5858688354492,0.0,0.0,0.0,0.901047587394714,30.2580890655518,0.0,0.0,0.0,0.0,704.431762695312,0.594861328601837,0.0,1.0,1.0,1.0,833.663330078125,0.144337564706802,17.4464111328125,0.400000005960464,0.0,724.608337402344,0.0,1.0,0.0,0.0,475.894866943359,1.0,1.0,0.0,0.0,4.25147008895874,0.0,0.0,0.0,3.88547134399414,0.0,0.0,0.0,1.85276019573212,0.0,0.0,0.0,9.70916080474854,0.0,2.26160097122192,7.31228303909302,0.335410207509995,0.428571432828903,0.0,8.24953651428223,0.0,0.0,0.0,0.0,6.72856330871582,0.0,0.0,0.0,0.0,3.07140851020813,0.0,0.0,0.0,0.0,0.0,1.79480946063995,0.0,0.0,0.0,0.5,0.0,12.0,0.478371769189835,0.0,3.0,0.954594135284424,0.516459047794342,0.0,0.0,5.61224508285522,-0.358653157949448,0.212132036685944,0.825481832027435,0.0,0.0,0.0,0.0,0.0,0.239044800400734,0.814325273036957,0.0,4.58496236801147,2.32490611076355,-0.154271006584167,,0.0,0.0,0.0,0.0,0.0,2.09136271476746,0.0,4.59183692932129,-0.135061085224152,0.0,1.24075376987457,0.0,0.0,120.0,0.0,0.0,,0.0,1.0,0.0,0.0,218.0,0.0,0.0,118.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,14.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,9.61288452148438,0.0 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,,6.37700986862183,,,0.75,0.538451671600342,5.32368564605713,420.010009765625,13.7744693756104,,0.0,0.0,4.43315410614014,,14.3320922851562,,64.0,761.106994628906,,3.60758376121521,9.0,18.6641845703125,0.0,0.164266422390938,,2.79330086708069,17.9962768554688,,0.0,0.0,,861.534057617188,1.37313032150269,0.0,0.0,,,1113.91076660156,0.885919213294983,13.9962759017944,0.0,,1015.08331298828,,0.0,0.0,,706.953125,,,0.0,,0.491756230592728,0.0,2.38110160827637,,0.650328814983368,,0.0,0.0,0.685604989528656,,,,7.14336585998535,0.0,0.220051839947701,4.21164083480835,0.0,0.428571432828903,0.0,2.88317441940308,0.0,0.0426901616156101,,0.0,1.9888436794281,0.0,,0.0,,1.3354606628418,0.0,0.0,,,0.0,0.861140131950378,0.0,,0.0,0.0,,9.55102062225342,0.0752628296613693,,0.0,0.345625728368759,0.0,0.0,0.0,4.48148155212402,-0.0240395702421665,0.18893301486969,0.0,,,0.0,,,-0.0120746847242117,0.0,0.0,4.70043992996216,1.44017744064331,-0.00144939380697906,,0.0,0.0598527938127518,,0.0,0.0,2.34362530708313,,2.26843094825745,-6.77500938763842e-05,0.0423489958047867,3.05891346931458,0.0,0.0,151.0,,,,0.0,0.0,0.0,0.0,240.0,,,20.2299995422363,0.185395404696465,0.0,,3.0,0.190371423959732,0.0,,0.0,10.0,,0.0,,0.0,0.0,,,,2.0,,,,,12.4071960449219,17.0,,0.0,11.3998241424561,,,0.0,,0.0,9.09601211547852, +InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.0,7.1816873550415,0.0,0.0,0.800000011920929,1.19065701961517,6.41732883453369,690.030029296875,17.3234062194824,2.0,0.0,0.117851130664349,5.11124563217163,0.0,17.6604595184326,0.0,78.0,765.213562011719,0.0,3.92504262924194,5.0,22.7670211791992,0.0,0.395695686340332,0.0,2.65130281448364,23.2093982696533,1.0,0.0,0.0589255653321743,0.0,896.080688476562,1.47336196899414,0.0,1.0,0.0,0.0,1097.31420898438,0.93675309419632,19.6567363739014,0.816496610641479,0.0,1037.65637207031,0.0,3.0,0.0,0.0,805.167236328125,0.0,0.0,0.0,0.0,1.10687875747681,0.0,1.65096366405487,0.0,1.29663181304932,0.0,0.0,2.38110160827637,1.30037224292755,0.0,0.0,0.0,8.89595317840576,0.0,0.613547742366791,5.08189058303833,0.0589255653321743,0.444444447755814,0.0,3.72301459312439,0.0,0.141058772802353,0.0,0.0,2.53556561470032,0.0,0.0,0.0,0.0,1.56783843040466,0.0,0.0,0.0,0.0,0.0196418557316065,0.912188827991486,1.0,0.0,0.0,0.333333343267441,0.0,11.484375,0.462597489356995,0.0,2.0,0.44832056760788,0.16666667163372,0.0,0.117851130664349,4.47258996963501,-0.226940751075745,0.229254543781281,2.58189058303833,0.0,0.0,0.235702261328697,0.0,0.0,-0.0849700421094894,1.94416129589081,0.0883883461356163,4.90689039230347,2.58098244667053,0.146268531680107,,0.894427180290222,0.194558545947075,0.0,0.0,0.0,3.88031935691833,0.0,2.24000000953674,-0.0673895701766014,0.216861382126808,4.85832357406616,0.0,0.20412415266037,211.0,0.0,0.0,,0.439826399087906,1.0,0.185892507433891,0.0,378.0,0.0,0.0,,0.692402184009552,0.0,0.0,1.0,0.922494471073151,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.69588470458984,20.0,0.0,0.0,5.84420585632324,0.0,0.0,2.0800838470459,0.0,1.0,10.8889055252075,0.0 +InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,10.2415151596069,0.0,0.0,0.857142865657806,1.23438096046448,9.02552795410156,805.059997558594,29.7566547393799,1.0,0.0,0.0,7.34465789794922,0.0,28.3329582214355,0.0,108.0,1433.30419921875,0.0,6.01191520690918,8.0,41.305248260498,0.0,0.0833333358168602,0.0,4.795569896698,37.171085357666,0.0,0.0,0.0,0.0,1659.2841796875,3.18878483772278,0.0,0.0,1.0,0.0,2235.25317382812,2.48748064041138,32.3316383361816,0.5,0.0,2031.00634765625,0.0,0.0,0.0,0.0,1702.22314453125,0.0,1.0,0.0,0.0,1.05442190170288,0.0,4.70796251296997,0.0,1.3973867893219,0.0,0.0,0.0,1.52902102470398,0.0,0.0,0.0,12.0406494140625,0.0,0.622893929481506,7.05108213424683,0.0,0.461538463830948,0.0,5.33467674255371,0.0,0.0166666675359011,0.0,0.0,3.74241089820862,2.0,0.0,0.0,0.0,2.66912817955017,0.0,0.0,0.0,0.0,0.0,1.86882281303406,0.0,0.0,0.0,0.0,0.0,15.8790168762207,0.451294839382172,0.0,1.0,1.11748790740967,0.0,0.0,0.0,7.51300716400146,-0.424296855926514,0.711800754070282,0.811975300312042,0.0,0.0,0.0,0.0,0.0,0.37602636218071,1.12478840351105,0.025000000372529,5.39231729507446,2.47339200973511,-0.337103575468063,,0.0,0.0961791276931763,0.0,0.0,0.0,3.8482882976532,0.0,4.26035499572754,0.277004301548004,0.132646724581718,4.91855812072754,0.0,0.0,442.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,1035.0,0.0,0.0,,0.374227613210678,0.0,0.0,3.0,0.487523853778839,0.0,0.0,1.5,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,9.22886180877686,28.0,2.0,0.0,12.3759098052979,2.0,0.0,0.0,0.0,0.0,14.6564893722534,0.0 +InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.0,4.53782272338867,0.0,0.0,0.666666686534882,1.33502495288849,4.11573791503906,271.059997558594,24.4615612030029,1.0,0.0,0.176776692271233,2.608154296875,0.0,24.2630100250244,0.0,42.0,367.042053222656,0.0,1.5242737531662,0.0,26.8959255218506,0.0,0.0,0.0,0.577350258827209,20.346492767334,1.0,0.0,0.0,0.0,374.647430419922,0.0,0.25,1.0,1.0,1.0,444.134765625,0.0,15.4393062591553,0.70710676908493,0.0,382.892211914062,0.0,1.0,0.0,0.0,268.755554199219,0.0,1.0,0.0,0.0,1.01645171642303,0.0,0.0,0.0,1.08075726032257,0.0,0.0,0.0,0.594219148159027,0.0,0.0,0.0,7.10682487487793,0.0,0.587174296379089,4.25034856796265,0.0612678863108158,0.400000005960464,0.0,3.18897604942322,0.0,0.0,0.0,0.0,2.13226652145386,0.0,0.0,0.0,0.0,1.02398812770844,0.0,0.0,0.0,0.0,0.0,0.354670852422714,0.0,0.0,0.0,0.0,0.0,10.0,0.417277187108994,0.0,3.0,0.0,0.646330416202545,0.0,0.0,4.0,-0.369916975498199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.349547892808914,1.19055080413818,0.0,4.32192802429199,1.94841480255127,-0.282145082950592,,0.0,0.0,0.0,0.0,0.0,2.64946508407593,0.0,3.70247936248779,0.11801590025425,0.0,1.86913502216339,0.0,0.0,70.0,0.0,0.0,,0.0,1.0,0.0,0.0,122.0,0.0,0.0,94.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.19867038726807,0.0 +InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,0.0,16.9853496551514,0.0,1.0,1.0,4.07515811920166,16.5972805023193,1876.14001464844,54.7201347351074,4.0,0.0,0.436886727809906,13.3205003738403,0.0,47.707202911377,0.0,196.0,2296.22534179688,0.0,11.2864789962769,7.0,78.8950500488281,0.0,0.834531307220459,0.0,9.2979793548584,81.6365661621094,3.0,0.0,0.0929462537169456,3.0,2801.42553710938,6.85424518585205,0.474957138299942,1.0,0.0,0.0,4218.4833984375,5.41897201538086,87.1247100830078,2.31107211112976,0.0,4579.76904296875,0.0,0.0,0.5,0.0,4301.78857421875,0.0,0.0,0.0,0.0,2.29267644882202,0.0,8.31306457519531,0.0,3.31564044952393,0.0,0.0,3.70685505867004,3.93529915809631,0.0,0.0,0.0,19.422830581665,0.0,1.20629966259003,10.5228281021118,0.0471060611307621,0.5,0.0,7.98457717895508,0.0,0.179244458675385,0.0,0.0,5.64628505706787,0.0,0.0,0.0,0.0,4.06683444976807,0.0,0.0,0.0,0.0,0.0140827810391784,2.83736801147461,2.0,0.0,0.0,0.851422488689423,0.0,28.994083404541,1.50276494026184,0.0,2.0,1.75611245632172,0.0909090936183929,0.0,0.0,11.6230964660645,-1.14837682247162,1.09714543819427,2.50188446044922,0.0,0.0,0.0,0.0,0.0,0.592566967010498,2.99214935302734,0.0441941730678082,6.16992521286011,7.37378025054932,-0.322976619005203,,0.539404451847076,0.177202343940735,0.0,0.0,0.0,12.8745861053467,0.0,6.11248207092285,0.309784680604935,0.289937257766724,18.3011455535889,0.0909090936183929,0.0,942.0,0.0,0.0,,0.0,4.0,0.0680413842201233,0.0,4014.0,0.0,0.0,,0.442034065723419,0.0,0.0,5.0,0.912098109722137,1.0,0.0,0.0,11.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,7.47904920578003,65.0,0.0,0.0,19.9385013580322,0.0,2.0,3.47729253768921,0.0,2.0,26.2503471374512,0.0 +InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,0.0,9.08557033538818,0.0,1.0,0.75,1.59689211845398,8.41869831085205,682.039978027344,29.0361614227295,1.0,0.0,0.0962250456213951,7.80737590789795,0.0,24.2801055908203,0.0,106.0,1419.07263183594,0.0,6.52194881439209,7.0,38.3384017944336,0.0,0.80625718832016,0.0,5.64978790283203,45.4412422180176,1.0,0.0,0.146608799695969,0.0,1752.99621582031,3.96457982063293,0.333333343267441,1.0,0.0,0.0,2705.52270507812,2.8076286315918,42.2206687927246,0.816496610641479,0.0,2844.12768554688,0.0,0.0,0.0,0.0,2330.67895507812,0.0,1.0,0.0,0.0,1.65993511676788,0.0,6.9158091545105,0.0,2.54178547859192,0.0,0.0,3.96540641784668,3.3627781867981,0.0,0.0,0.0,10.9390554428101,0.0,0.749529123306274,6.17243432998657,0.0279508493840694,0.428571432828903,0.0,4.87391710281372,0.0,0.192184686660767,0.0,0.0,3.69433355331421,0.0,0.0,0.0,0.0,2.76896333694458,0.0,0.0,0.0,0.0,0.0207959059625864,2.05566787719727,1.0,0.0,0.0,0.0,0.0,13.9591836929321,0.411579251289368,0.0,1.0,1.22985076904297,0.0,0.0,0.0,5.080078125,-0.200553551316261,0.742888212203979,1.17609488964081,0.0,0.0,0.0,0.0,0.0,-0.0323188751935959,1.46086823940277,0.03125,5.24792766571045,4.68410158157349,0.088768258690834,,0.333333343267441,0.153603240847588,0.0,0.0,0.0,8.30232620239258,0.0,2.0,-0.0594425983726978,0.269987106323242,12.9808511734009,0.0,0.0,231.0,0.0,0.0,,0.0,1.0,0.0555555559694767,0.0,592.0,0.0,0.0,46.5299987792969,0.3961401283741,0.0,0.0,5.0,0.838492631912231,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,7.31527996063232,37.0,0.0,0.0,15.8463182449341,0.0,0.0,2.41319155693054,0.0,0.0,13.6209554672241,0.0 +InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,14.5350608825684,0.0,1.0,1.0,3.6721932888031,14.3701820373535,1774.07995605469,45.9022827148438,2.0,1.0,0.455341815948486,10.7517795562744,0.0,38.523738861084,0.0,164.0,1809.13952636719,0.0,7.99652194976807,9.0,59.7523536682129,0.0,0.977823317050934,0.0,6.24100828170776,64.0767974853516,1.0,1.0,0.340206921100616,3.0,2135.46630859375,4.09077978134155,0.0,1.0,0.0,0.0,2785.6416015625,2.86434149742126,53.4645805358887,0.534522473812103,0.0,2722.4501953125,0.0,3.0,0.0,0.0,2581.1298828125,0.0,0.0,1.0,0.0,2.65281128883362,0.0,7.59643507003784,0.0,2.64596772193909,0.0,0.0,4.08664894104004,2.83434271812439,0.0,0.0,0.0,17.4452991485596,0.0,1.72739160060883,9.79046726226807,0.180165395140648,0.5,0.0,8.17801570892334,0.0,0.283230572938919,0.0,0.0,5.42592525482178,0.0,0.0,0.0,0.0,3.28058481216431,0.0,0.0,0.0,0.0,0.105062037706375,2.18721675872803,2.0,0.0,0.0,0.200000002980232,0.0,25.6198348999023,0.848464667797089,0.0,2.0,1.15254080295563,0.5,0.0,0.16666667163372,10.5081214904785,-0.412702649831772,0.59084278345108,2.62408518791199,0.0,0.0,0.512891709804535,0.0,0.0,-0.0699032321572304,3.7276782989502,0.407229274511337,5.95419645309448,6.26239585876465,0.16053681075573,,1.78885436058044,0.549978196620941,0.0,0.0,0.0,7.57810211181641,0.0,6.53333330154419,-0.1153434664011,0.551956474781036,9.41362380981445,0.25,0.16666667163372,802.0,0.0,1.0,,0.547409534454346,2.0,0.496193736791611,1.0,2982.0,0.0,0.0,59.3199996948242,1.08287715911865,0.0,0.0,3.0,1.33655846118927,2.0,0.0,0.0,12.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,12.9015808105469,45.0,0.0,0.0,18.8104515075684,0.0,0.0,2.62383675575256,0.0,0.0,22.8111896514893,0.0 +InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,0.0,10.6452827453613,0.0,0.0,1.0,2.93808770179749,10.537223815918,1703.08996582031,50.4915390014648,2.0,0.0,0.380900830030441,6.36388301849365,0.0,51.0366020202637,1.0,110.0,1752.31420898438,0.0,5.47923421859741,5.0,64.7498016357422,0.0,0.348461717367172,0.0,3.17033576965332,57.0192337036133,2.0,0.0,0.102062076330185,0.0,1942.80236816406,1.83502876758575,0.5,0.0,1.0,1.0,2543.615234375,1.1878776550293,61.1504821777344,0.571428596973419,0.0,2441.67797851562,0.0,6.0,0.0,0.0,2293.203125,1.0,0.0,0.0,0.0,4.39034080505371,0.0,0.47247040271759,0.0,8.5475435256958,0.0,0.0,0.0,7.79833030700684,0.0,0.0,0.0,16.746898651123,0.0,3.12832951545715,12.3679504394531,0.371539771556854,0.5,0.0,12.6274166107178,0.0,0.0830857455730438,0.0,0.0,8.74738883972168,0.0,0.0,0.0,0.0,7.94208669662476,0.0,0.0,0.0,0.0,0.0120431939139962,4.06097221374512,0.0,0.0,0.0,0.5,0.0,21.043478012085,0.473398953676224,0.0,4.0,2.92942762374878,1.44224953651428,0.0,0.0,9.474609375,-0.309116989374161,1.95559465885162,3.15294861793518,0.0,0.0,0.0,0.0,0.0,0.210949286818504,3.37373065948486,0.0,5.52356195449829,3.78741121292114,-0.114688500761986,,0.0,0.0320750139653683,0.0,0.0,0.0,6.46712684631348,0.0,8.08080768585205,-0.146463438868523,0.0278125647455454,6.43130207061768,0.0,0.0,441.0,0.0,0.0,,0.0,0.0,0.0,0.0,1358.0,0.0,0.0,140.210006713867,0.102062076330185,0.0,0.0,1.0,0.0510310381650925,0.0,0.0,0.0,8.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.54321908950806,30.0,0.0,0.0,4.20838594436646,0.0,0.0,0.0,0.0,2.0,17.5102252960205,0.0 +InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,4.60906076431274,0.0,0.0,0.666666686534882,0.942809045314789,4.380539894104,439.010009765625,10.3599882125854,0.0,0.0,0.0,3.42994904518127,0.0,10.1661853790283,0.0,48.0,575.280090332031,0.0,2.10210156440735,2.0,14.3323707580566,0.0,0.333333343267441,0.0,1.57683420181274,13.498556137085,0.0,0.0,0.0,0.0,632.276123046875,0.601579308509827,0.0,0.0,0.0,0.0,832.702697753906,0.111111111938953,6.33237028121948,0.0,0.0,699.80517578125,0.0,3.0,0.0,0.0,288.913543701172,0.0,0.0,0.0,0.0,1.01162731647491,0.0,3.30192732810974,0.0,0.882540822029114,0.0,0.0,0.0,1.17420744895935,0.0,0.0,0.0,6.73205089569092,0.0,0.516346037387848,3.44337558746338,0.0,0.400000005960464,0.0,2.79305505752563,0.0,0.131445854902267,0.0,0.0,1.88237142562866,0.0,0.0,0.0,0.0,0.982852399349213,0.0,1.0,0.0,0.0,0.0,0.630813658237457,0.0,0.0,0.0,0.0,0.0,8.10000038146973,0.0269169583916664,0.0,3.0,0.205973982810974,0.766309440135956,0.0,0.0,2.93877553939819,-0.0087634464725852,0.0328614637255669,2.44948983192444,0.0,0.0,0.0,0.0,0.0,-0.00417235027998686,5.42161178588867,0.0,4.32192802429199,2.15380668640137,-0.0005054249195382,,0.0,0.020833333954215,0.0,0.0,0.0,2.17273211479187,0.0,1.75,-1.71348910953384e-05,0.0745281279087067,3.37359476089478,0.0,0.0,80.0,0.0,0.0,,0.0,0.0,0.0,0.0,111.0,0.0,0.0,26.0200004577637,0.0555555559694767,0.0,0.0,4.0,0.222222223877907,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.333333343267441,13.0,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0,0.0,7.72361469268799,0.0 +InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.0,10.5087261199951,0.0,2.0,1.0,3.34349370002747,11.1720151901245,790.119995117188,51.3207092285156,0.0,0.0,0.353553384542465,7.63191413879395,0.0,39.8184700012207,1.0,122.0,1715.40173339844,0.0,6.86936473846436,2.0,55.7024345397949,0.0,0.602027714252472,0.0,4.81751537322998,59.2339859008789,3.0,0.0,0.0,2.0,2019.287109375,3.10229182243347,0.595275402069092,0.0,0.0,0.0,2960.32543945312,2.38838219642639,74.6684112548828,0.0,0.0,2874.5966796875,0.0,2.0,0.5,0.0,2672.43530273438,0.0,0.0,0.0,0.0,1.84699952602386,0.0,7.00029993057251,0.0,2.5528392791748,0.0,0.0,0.0,3.0750207901001,0.0,0.0,0.0,13.8193988800049,0.0,1.37206614017487,7.96466159820557,0.0722591653466225,0.5,0.0,6.5626916885376,0.0,0.177370935678482,0.0,0.0,3.87579941749573,0.0,0.0,0.0,0.0,2.85938143730164,0.0,0.0,0.0,0.0,0.0,1.79836523532867,0.0,0.0,0.0,0.0,0.0,19.3263893127441,0.75163745880127,0.0,2.0,1.00670182704926,0.111111111938953,0.0,0.0,7.08692455291748,-0.477277308702469,0.625720381736755,0.80820620059967,0.0,0.0,0.0,0.0,0.0,0.353869765996933,3.11506390571594,0.0288675129413605,5.52356195449829,4.78810119628906,-0.363729685544968,,0.0,0.0925863832235336,0.0,0.0,0.0,8.30449390411377,0.0,4.34567880630493,0.0956336557865143,0.159043774008751,11.290379524231,0.0,0.0,367.0,0.0,0.0,,0.0,1.0,0.0785674229264259,0.0,1144.0,0.0,0.0,,0.303412228822708,0.0,0.0,4.0,0.617656052112579,0.0,0.0,0.200000002980232,6.0,2.0,2.0,0.0,1.51967132091522,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,37.0,0.0,0.0,6.08969736099243,0.0,2.0,0.0,0.0,0.0,17.5245800018311,0.0 +InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,0.0,10.107720375061,0.0,6.0,0.833333313465118,3.30108642578125,10.197247505188,834.119995117188,71.2654113769531,0.0,2.0,0.577350258827209,6.37867116928101,0.0,36.0364608764648,0.0,108.0,1793.91076660156,0.0,5.32336950302124,0.0,93.1433334350586,0.0,0.82495790719986,0.0,4.01865530014038,64.3285522460938,0.0,0.0,0.235702261328697,0.0,2062.84008789062,1.89236259460449,0.0909090936183929,0.0,0.0,0.0,2824.90795898438,1.57543420791626,73.8994979858398,0.0,0.0,2818.267578125,0.0,8.0,0.333333343267441,0.0,2660.89453125,0.0,2.0,0.0,0.0,3.22429609298706,0.0,0.200000002980232,0.0,4.90218544006348,0.0,0.0,1.63299322128296,5.57879543304443,0.0,0.0,0.0,15.6244707107544,0.0,4.0584545135498,8.30953311920166,0.841697573661804,0.454545468091965,0.0,9.16946220397949,0.0,0.50311952829361,0.0,0.0,4.21295833587646,0.0,0.0,0.0,0.0,3.29059624671936,0.0,0.0,0.0,0.0,0.168339520692825,2.07146501541138,2.0,0.0,0.0,0.0,0.0,20.0454540252686,0.807415962219238,0.0,0.0,0.90849369764328,0.0,0.0,0.0,8.203125,-0.551313102245331,0.776970624923706,0.0,0.0,0.0,0.0,0.0,0.0,-0.0600395575165749,0.0,0.0,5.45943164825439,4.30562496185303,0.464929014444351,,0.0,0.0500000007450581,0.0,0.0,0.0,6.83442640304565,0.0,5.86419773101807,-0.301689743995667,0.0577350258827209,8.95526027679443,0.142857149243355,0.0,368.0,0.0,0.0,,0.0,0.0,0.0,0.0,1093.0,0.0,0.0,,0.0833333358168602,0.0,0.0,0.0,0.0962250456213951,0.0,0.0,0.142857149243355,0.0,0.0,2.0,0.0,1.26491105556488,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.58965730667114,33.0,0.0,0.0,4.25379085540771,0.0,2.0,3.08616375923157,0.0,4.0,16.9662551879883,0.0 +InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.0,8.68641090393066,0.0,6.0,0.75,2.68506097793579,9.24059295654297,387.100006103516,73.7276840209961,2.0,0.0,0.291666656732559,9.30235195159912,0.0,41.0438079833984,0.0,116.0,2393.1748046875,0.0,7.27009391784668,0.0,78.3642349243164,0.0,2.39035105705261,0.0,5.66476678848267,150.923797607422,1.0,0.0,0.869608223438263,0.0,3104.47412109375,4.1942982673645,0.0,0.0,0.0,0.0,5348.9775390625,2.62153148651123,116.366928100586,1.0,1.0,5719.56689453125,0.0,2.0,0.0,0.0,3216.63842773438,0.0,0.0,0.0,0.0,9.08245372772217,0.0,3.30192732810974,0.0,15.621696472168,0.0,0.0,7.55952644348145,24.7674980163574,0.0,0.0,0.0,13.964129447937,0.0,2.58697009086609,8.01819896697998,0.324377715587616,0.428571432828903,0.0,8.38204193115234,0.0,2.7034707069397,0.0,0.0,8.65906715393066,0.0,0.0,0.0,0.0,6.34332323074341,0.0,0.0,0.0,0.0,1.04105067253113,4.55907297134399,3.0,0.0,0.0,0.5,0.0,13.9591836929321,0.576154470443726,0.0,0.0,3.02201986312866,0.0,0.0,0.0,3.79985380172729,-0.269755870103836,1.58294546604156,0.0,0.0,0.0,0.0,0.0,0.0,0.220078513026237,0.0,0.0729166641831398,5.24792766571045,8.81329822540283,-0.249364987015724,,0.0,0.559097230434418,0.0,0.0,0.0,15.4800176620483,0.0,1.27999997138977,-0.13114607334137,2.00970911979675,25.0794887542725,2.38110160827637,0.0,233.0,0.0,0.0,,0.0,2.0,0.0833333358168602,0.0,552.0,0.0,0.0,,0.599595069885254,0.0,0.0,0.0,2.0660080909729,2.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.333333343267441,48.0,0.0,0.0,3.61440801620483,0.0,0.0,2.28942847251892,0.0,2.0,14.2151784896851,0.0 +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,2.41421365737915,0.0,2.0,1.0,0.0,1.35355341434479,44.0200004577637,20.4255065917969,0.0,2.0,0.0,0.70710676908493,0.0,7.90347480773926,0.0,14.0,206.063125610352,0.0,0.353553384542465,0.0,6.90347480773926,0.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,0.0,0.0,174.897933959961,0.0,0.0,1.0,0.0,0.0,125.042137145996,0.0,8.71275329589844,0.0,0.0,74.689338684082,0.0,1.0,0.0,0.0,28.1061096191406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.12959432601929,0.0,0.0,2.19801902770996,0.0,0.5,0.0,1.0765768289566,0.0,0.0,0.0,0.0,0.534522473812103,0.0,0.0,0.0,0.0,0.303045749664307,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0772592276334763,0.0,0.0,0.0,0.0,0.0,0.0,4.0,-0.0332078598439693,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0113530382514,0.0,0.0,3.32192802429199,0.0,-0.0365978591144085,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0198230687528849,0.0,0.0,0.0,0.0,24.0,0.0,0.0,,0.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.12132024765015,0.0 +InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,0.0,14.0518970489502,0.0,0.0,0.875,3.61310958862305,13.9413976669312,1731.07995605469,205.715759277344,2.0,0.0,0.455341815948486,10.4274559020996,0.0,56.4373474121094,0.0,160.0,2653.10034179688,0.0,8.20736503601074,9.0,206.635040283203,0.0,0.89193731546402,0.0,6.45544815063477,207.410308837891,1.0,1.0,0.277777791023254,0.0,3128.6650390625,3.700514793396,0.0,1.0,0.0,0.0,4120.80810546875,2.50380349159241,100.689826965332,0.534522473812103,0.0,3906.07202148438,0.0,3.0,0.0,0.0,3631.95825195312,0.0,0.0,1.0,0.0,13.1485500335693,0.0,8.14021778106689,0.0,14.1789312362671,0.0,0.0,4.57377290725708,19.6157245635986,0.0,0.0,0.0,22.5333557128906,0.0,8.88493728637695,12.4864091873169,2.35346102714539,0.466666668653488,0.0,15.6332731246948,0.0,4.09521913528442,0.0,0.0,9.6961727142334,0.0,0.0,0.0,0.0,5.17225170135498,0.0,0.0,0.0,0.0,2.57581686973572,4.03642845153809,2.0,0.0,0.0,0.200000002980232,0.0,24.638671875,0.659194767475128,0.0,2.0,1.77733945846558,0.5,0.0,0.16666667163372,9.86805534362793,-0.294774502515793,0.699114620685577,2.15254831314087,0.0,0.0,0.512891709804535,0.0,0.0,-0.0495384223759174,3.86416602134705,0.407229274511337,5.90689039230347,6.02672100067139,0.149220034480095,,2.0,1.22729647159576,0.0,0.0,0.0,8.49162292480469,0.0,5.88000011444092,-0.251858621835709,2.62538146972656,12.0387439727783,0.333333343267441,0.16666667163372,736.0,0.0,1.0,,0.52578341960907,1.0,0.440455734729767,1.0,2661.0,0.0,0.0,59.3199996948242,1.27550840377808,0.0,0.0,3.0,1.82885372638702,0.0,0.0,0.0,13.0,0.0,4.0,0.0,0.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,12.5511426925659,45.0,0.0,0.0,16.7375469207764,0.0,0.0,2.1670241355896,0.0,0.0,22.1040840148926,0.0 +InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,0.0,9.66470336914062,0.0,0.0,1.0,1.31061720848083,8.77334213256836,1384.03002929688,26.847728729248,0.0,0.0,0.0,7.42314958572388,0.0,26.3366813659668,0.0,106.0,1767.25537109375,0.0,5.94272804260254,8.0,38.8424377441406,0.0,0.482896149158478,0.0,5.35469436645508,42.9835205078125,0.0,0.0,0.0,0.0,2106.3349609375,3.85489821434021,0.0,0.0,1.0,0.0,3012.64428710938,2.88574624061584,35.0064659118652,0.0,0.0,3159.61279296875,0.0,2.0,0.333333343267441,0.0,2657.23706054688,0.0,0.0,0.0,0.0,2.30971956253052,0.0,4.25141477584839,0.0,2.67976403236389,0.0,0.0,0.0,3.764084815979,0.0,0.0,0.0,13.0224313735962,0.0,1.00248289108276,7.78111124038696,0.0,0.5,0.0,6.54452657699585,0.0,0.319504827260971,0.0,0.0,4.99063062667847,0.0,0.0,0.0,0.0,3.50111675262451,0.0,0.0,0.0,0.0,0.0,2.78763628005981,0.0,0.0,0.0,0.0,0.0,14.9173555374146,0.21399761736393,0.0,3.0,1.88708662986755,1.14471423625946,0.0,0.0,6.40582704544067,-0.126333579421043,1.23440515995026,4.52629566192627,0.0,0.0,0.0,0.0,0.0,-0.066886767745018,3.70326042175293,0.0,5.32192802429199,3.38791513442993,0.150036290287971,,0.0,0.0897882133722305,0.0,0.0,0.0,4.69767761230469,0.0,3.12244892120361,-0.0774587690830231,0.196149662137032,7.47892236709595,0.0,0.0,276.0,0.0,0.0,,0.0,0.0,0.0,0.0,744.0,0.0,0.0,,0.212027594447136,0.0,0.0,4.0,0.374451249837875,0.0,0.0,0.0,13.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.9025850296021,33.0,0.0,0.0,15.4046936035156,0.0,2.0,0.0,0.0,1.0,14.1125192642212,0.0 +InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,0.0,10.1956129074097,0.0,0.0,1.0,2.4996120929718,10.0808916091919,1939.03002929688,24.3234062194824,1.0,2.0,0.16666667163372,7.43176794052124,0.0,24.3283672332764,0.0,116.0,1442.08056640625,0.0,6.13484001159668,0.0,34.7670211791992,0.0,0.55313503742218,0.0,4.42717266082764,34.6530113220215,2.0,0.0,0.136082768440247,0.0,1700.81274414062,2.44903612136841,0.16666667163372,2.0,0.0,0.0,2239.48461914062,1.5067173242569,35.4274826049805,0.70710676908493,0.0,2048.52514648438,0.0,5.0,0.0,0.0,1889.79028320312,0.0,0.0,0.0,0.0,2.7825973033905,0.0,9.35554885864258,0.0,3.17688488960266,0.0,0.0,2.8096649646759,3.44731330871582,0.0,0.0,0.0,14.232816696167,1.0,1.81525766849518,7.88996887207031,0.16666667163372,0.5,0.0,7.2760329246521,0.0,0.311660498380661,0.0,0.0,4.78406667709351,0.0,0.0,0.0,0.0,3.14935350418091,0.0,0.0,0.0,0.0,0.0962250456213951,2.0194628238678,1.0,0.0,0.0,0.0,0.0,18.3402652740479,0.401483088731766,0.0,5.0,0.970782160758972,2.43123912811279,0.0,0.16666667163372,6.85714292526245,-0.188872843980789,0.482651710510254,4.64490032196045,0.0,0.0,0.512891709804535,0.0,0.0,0.0511606745421886,10.9791650772095,0.458260327577591,5.45943164825439,4.51125478744507,-0.138853892683983,,1.94416129589081,0.636521816253662,0.0,0.0,0.0,6.90394163131714,0.0,3.75308632850647,0.122402802109718,0.700114965438843,8.90266704559326,0.0,0.16666667163372,413.0,0.0,0.0,,0.547409534454346,5.0,0.574761152267456,1.0,1112.0,0.0,0.0,43.3699989318848,1.19974839687347,0.0,0.0,0.0,1.58842551708221,3.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.44224953651428,31.0,0.0,0.0,9.47784423828125,0.0,0.0,0.822267234325409,0.0,2.0,16.6543369293213,0.0 +InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.0,6.57538747787476,0.0,1.0,1.0,1.18972265720367,6.10822629928589,494.040008544922,23.6216793060303,1.0,0.0,0.0,3.65447378158569,0.0,17.2803840637207,0.0,64.0,717.239807128906,0.0,3.24380040168762,4.0,24.7814311981201,0.0,0.0,0.0,1.84395241737366,20.3983058929443,0.0,0.0,0.0,0.0,773.147521972656,1.24631714820862,0.0,0.0,0.0,0.0,946.474548339844,0.556294977664948,20.8851184844971,0.5,0.0,800.034729003906,0.0,2.0,0.0,0.0,653.271606445312,0.0,1.0,0.0,0.0,0.483002573251724,0.0,1.98270320892334,0.0,0.584433495998383,0.0,0.0,0.0,0.464042842388153,0.0,0.0,0.0,8.82332038879395,0.0,0.540044903755188,4.65366125106812,0.0,0.5,0.0,3.477290391922,0.0,0.0,0.0,0.0,1.60915231704712,0.0,0.0,0.0,0.0,1.07780790328979,0.0,0.0,0.0,0.0,0.0,0.538180232048035,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.330191820859909,0.0,2.0,0.276656687259674,0.5,0.0,0.0,5.77777767181396,-0.264124482870102,0.0939000621438026,1.19389832019806,0.0,0.0,0.0,0.0,0.0,0.184236958622932,2.49915194511414,0.0,4.80735492706299,1.31986618041992,-0.0897045731544495,,0.0,0.0277777779847383,0.0,0.0,0.0,2.30465960502625,0.0,4.88888883590698,0.0215498246252537,0.043919637799263,2.19481444358826,0.0,0.0,176.0,0.0,0.0,,0.0,1.0,0.0,0.0,335.0,0.0,0.0,41.8199996948242,0.0833333358168602,0.0,0.0,2.0,0.142258897423744,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.53277564048767,15.0,0.0,0.0,5.98511123657227,0.0,0.0,0.0,0.0,0.0,10.5520420074463,0.0 +InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,,11.8750476837158,,,0.875,2.38108277320862,11.4226684570312,2209.03002929688,27.3234062194824,,1.0,0.16666667163372,8.3823709487915,0.0,28.6604595184326,,132.0,1459.66333007812,,6.8114652633667,7.0,38.7670211791992,0.0,0.282117545604706,,5.10267877578735,33.988826751709,,0.0,0.136082768440247,,1696.34521484375,2.94622039794922,0.0,1.0,,,2140.09912109375,1.96376800537109,35.0953903198242,0.577350258827209,,1840.13598632812,,6.0,0.0,,1734.50207519531,,0.0,0.0,,2.3090763092041,0.0,5.31624794006348,,2.50589489936829,,0.0,2.38249540328979,2.73457169532776,,,,15.4124612808228,0.0,1.7460652589798,8.79548645019531,0.16666667163372,0.466666668653488,0.0,7.76019191741943,0.0,0.193447262048721,,0.0,4.82117462158203,0.0,,0.0,,3.16357374191284,0.0,0.0,,,0.0962250456213951,2.11883282661438,1.0,,0.0,0.25,,19.7530860900879,0.440064400434494,,4.0,1.01358568668365,1.62865054607391,0.0,0.16666667163372,8.34714031219482,-0.236708879470825,0.504380583763123,4.50471115112305,,,0.512891709804535,,,0.0696933344006538,6.24484920501709,0.441249966621399,5.64385604858398,3.77821469306946,-0.133622512221336,,2.0,0.592341661453247,,0.0,0.0,5.55375480651855,,5.04166650772095,0.133488491177559,0.616183817386627,6.86221694946289,0.0,0.16666667163372,622.0,0.0,0.0,,0.547409534454346,2.0,0.614044845104218,1.0,1786.0,0.0,,39.439998626709,1.20906007289886,0.0,,3.0,1.42517483234406,1.0,,0.0,8.0,0.0,2.0,0.0,0.0,1.0,,,,4.0,,0.0,,0.0,11.5209045410156,31.0,0.0,0.0,15.2958040237427,0.0,0.0,1.40460789203644,,2.0,18.0267333984375, +InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.0,6.50290775299072,0.0,3.0,1.0,1.28202176094055,6.1345329284668,142.070007324219,39.8216552734375,1.0,0.0,0.0,4.30905485153198,0.0,21.5159511566162,0.0,66.0,798.719604492188,0.0,2.90312910079956,1.0,34.1896324157715,0.0,0.284517794847488,0.0,2.36031723022461,43.8817253112793,1.0,0.0,0.0,0.0,893.179992675781,1.38072717189789,0.5,1.0,0.0,0.0,1168.21142578125,0.611921787261963,32.6141510009766,0.666666686534882,0.0,1065.52429199219,0.0,3.0,0.0,0.0,684.719848632812,0.0,1.0,0.0,0.0,1.00232315063477,0.0,3.87917613983154,0.0,0.980071365833282,0.0,0.0,0.0,1.25393283367157,0.0,0.0,0.0,8.89706134796143,0.0,0.564293265342712,4.49948740005493,0.0,0.5,0.0,3.4028058052063,0.0,0.112873218953609,0.0,0.0,2.13063788414001,0.0,0.0,0.0,0.0,1.20427596569061,0.0,0.0,0.0,0.0,0.0,0.772702872753143,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.601420819759369,0.0,0.0,0.340672612190247,0.0,0.0,0.0,5.18559551239014,-0.269718945026398,0.111640796065331,0.0,0.0,0.0,0.0,0.0,0.0,-0.156409874558449,0.0,0.0,4.80735492706299,2.33358860015869,0.211494758725166,,0.0,0.0161374304443598,0.0,0.0,0.0,2.55570721626282,0.0,3.59183669090271,-0.131579399108887,0.0614824593067169,3.85326457023621,0.0,0.0,168.0,0.0,0.0,,0.0,1.0,0.0,0.0,318.0,0.0,0.0,,0.0555555559694767,0.0,0.0,4.0,0.205950379371643,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.25,18.0,0.0,0.0,4.59175682067871,1.0,0.0,0.0,0.0,1.0,10.7151784896851,0.0 +InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,0.0,9.45174312591553,0.0,0.0,1.0,2.24775695800781,9.34809875488281,1924.02001953125,21.5489387512207,2.0,0.0,0.246399641036987,7.98821353912354,0.0,23.3283672332764,0.0,112.0,1370.97106933594,0.0,6.19156312942505,4.0,36.988826751709,0.0,0.827156782150269,0.0,5.05755996704102,34.0991134643555,0.0,0.0,0.174230858683586,0.0,1636.99304199219,3.20818495750427,0.0,0.0,0.0,0.0,2461.25610351562,1.68083155155182,23.9925518035889,0.0,0.0,2071.79272460938,0.0,5.0,0.0,0.0,1477.51232910156,0.0,0.0,0.0,0.0,3.44332981109619,0.0,1.77103018760681,0.0,4.40237998962402,0.0,0.0,2.87443280220032,5.40420722961426,0.0,0.0,0.0,13.1090250015259,0.0,1.58112061023712,7.81448841094971,0.142258897423744,0.5,0.0,7.06445741653442,0.0,0.486932307481766,0.0,0.0,5.44647932052612,0.0,0.0,0.0,0.0,3.76619219779968,0.0,0.0,0.0,0.0,0.0829818248748779,2.85960912704468,2.0,0.0,0.0,0.333333343267441,0.0,14.9173555374146,0.327141612768173,0.0,4.0,1.70617842674255,1.08657336235046,0.0,0.0,5.32525968551636,-0.128035500645638,0.676883399486542,6.39328908920288,0.0,0.0,0.0,0.0,0.0,-0.115665718913078,4.39169979095459,0.0926977023482323,5.32192802429199,5.3557710647583,0.117202371358871,,2.59878993034363,0.366508632898331,0.0,0.0,0.0,7.63768339157104,0.0,2.60302448272705,-0.0399949289858341,0.747251510620117,10.0710296630859,0.5,0.0,345.0,0.0,0.0,,0.0,0.0,0.160557135939598,0.0,819.0,0.0,0.0,,0.654243350028992,0.0,0.0,2.0,1.39050257205963,0.0,0.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,7.78182458877563,31.0,0.0,0.0,10.0454368591309,0.0,0.0,4.73958206176758,0.0,4.0,14.3804693222046,0.0 +InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,0.0,10.082447052002,0.0,1.0,0.800000011920929,1.10490465164185,8.02384567260742,1429.05004882812,31.3961486816406,1.0,0.0,0.0,6.61249589920044,0.0,24.7786617279053,0.0,96.0,1353.05261230469,0.0,5.21059322357178,3.0,32.2727813720703,0.0,0.252697080373764,0.0,4.04826259613037,40.1422080993652,2.0,0.0,0.0,0.0,1533.67407226562,2.64796280860901,0.200000002980232,2.0,0.0,0.0,2049.28735351562,1.52387678623199,42.2249526977539,0.63245552778244,0.0,2320.94677734375,0.0,6.0,0.0,0.0,2265.66381835938,0.0,0.0,0.0,0.0,1.15230226516724,0.0,4.25141477584839,0.0,1.76410114765167,0.0,0.0,0.0,2.22228002548218,0.0,0.0,0.0,13.5734367370605,0.0,0.462558060884476,7.7458233833313,0.0,0.444444447755814,0.0,4.81777048110962,0.0,0.0882295519113541,0.0,0.0,3.47140550613403,0.0,0.0,0.0,0.0,2.40588784217834,0.0,0.0,0.0,0.0,0.0,1.60089433193207,0.0,0.0,0.0,0.0,0.0,19.0476188659668,0.550043165683746,0.0,3.0,0.910751640796661,0.381571412086487,0.0,0.0,9.90397834777832,-0.298962116241455,0.45286962389946,5.30713558197021,0.0,0.0,0.0,0.0,0.0,-0.067699022591114,3.52267241477966,0.0,5.39231729507446,2.78817558288574,0.274242877960205,,0.0,0.0240562614053488,0.0,0.0,0.0,4.64399576187134,0.0,5.28979587554932,-0.250842869281769,0.0447789765894413,6.87403726577759,0.0,0.0,296.0,0.0,0.0,,0.0,2.0,0.0,0.0,888.0,0.0,0.0,46.6100006103516,0.0680413842201233,0.0,0.0,3.0,0.135508760809898,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,7.29205322265625,32.0,0.0,0.0,14.2187824249268,0.0,1.0,0.0,0.0,5.0,15.8280630111694,0.0 +InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,0.0,9.3760290145874,0.0,1.0,0.800000011920929,2.32824087142944,9.22469139099121,1141.05004882812,29.5671863555908,0.0,1.0,0.288675129413605,6.75450992584229,1.0,24.4747428894043,0.0,102.0,1356.35522460938,0.0,4.782310962677,6.0,36.1185607910156,0.0,0.636082768440247,0.0,3.61370658874512,33.6162338256836,0.0,0.0,0.16666667163372,0.0,1554.21520996094,2.35476040840149,0.0,0.0,0.0,0.0,2121.41064453125,1.45804238319397,30.6650543212891,0.0,0.0,1967.90185546875,0.0,3.0,0.0,0.0,1838.46765136719,0.0,1.0,0.0,0.0,1.76759231090546,0.0,2.10257887840271,0.0,1.82869791984558,0.0,0.0,1.4622209072113,2.06325578689575,0.0,0.0,0.0,12.5415496826172,0.0,1.84805297851562,6.75761556625366,0.288675129413605,0.444444447755814,0.0,6.16580295562744,0.0,0.22956083714962,0.0,0.0,3.22028660774231,0.0,0.0,0.0,0.0,1.91131937503815,0.0,0.0,0.0,0.0,0.0645497217774391,1.27265882492065,1.0,0.0,0.0,0.0,0.0,16.3718814849854,0.274866938591003,0.0,3.0,0.690088391304016,1.5,0.0,0.0,6.84000015258789,-0.149481475353241,0.350161492824554,3.64256978034973,0.0,0.0,0.0,0.0,0.0,-0.0141188502311707,3.04879641532898,0.0298142395913601,5.32192802429199,3.81979632377625,0.0448409132659435,,3.0,0.0426848977804184,0.0,0.0,0.0,4.62952470779419,0.0,4.4963264465332,-0.0151898646727204,0.0647478029131889,6.47435474395752,0.0,0.0,305.0,0.0,0.0,,0.0,1.0,0.144337564706802,1.0,802.0,0.0,0.0,,0.16666667163372,0.0,0.0,2.0,0.249296993017197,2.0,0.0,0.5,6.0,0.0,1.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.50133085250854,27.0,3.0,0.0,10.6328945159912,3.0,0.0,1.47584855556488,0.0,0.0,14.7507123947144,0.0 +InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0,6.37522745132446,0.0,0.0,0.75,2.03544330596924,6.43642997741699,842.059997558594,22.3421745300293,0.0,0.0,0.288675129413605,4.69280290603638,0.0,19.0563793182373,0.0,70.0,1007.70196533203,0.0,3.51274609565735,0.0,27.6357707977295,0.0,0.628930926322937,0.0,2.06527900695801,31.883472442627,1.0,0.0,0.117851130664349,0.0,1140.0166015625,1.25112187862396,0.0,1.0,1.0,0.0,1578.50500488281,0.874857902526855,25.6315822601318,0.0,0.0,1519.49462890625,0.0,3.0,0.0,0.0,1103.51623535156,0.0,0.0,0.0,0.0,1.90344846248627,0.0,1.65096366405487,0.0,2.20140957832336,0.0,0.0,1.5,2.22962236404419,0.0,0.0,0.0,9.81225776672363,0.0,1.72354829311371,5.78068113327026,0.288675129413605,0.428571432828903,0.0,5.33920860290527,0.0,0.292894273996353,0.0,0.577350258827209,2.98600840568542,0.0,0.0,1.0,0.0,1.82686865329742,0.0,1.0,0.0,0.0,0.0721687823534012,1.01926302909851,1.0,0.0,0.0,0.0,0.0,12.0714282989502,0.268598765134811,0.0,4.0,0.72777646780014,1.60356748104095,0.0,0.0,4.24489784240723,-0.130628883838654,0.466049015522003,0.0,0.0,0.0,0.0,0.0,0.0,-0.0144954202696681,3.77047395706177,0.0,4.80735492706299,3.39415693283081,-0.0335677973926067,,2.55577230453491,0.0186339002102613,0.0,0.0,0.0,5.17769384384155,0.0,2.53439998626709,0.0521466694772243,0.0505042672157288,6.40128183364868,0.0,0.0,144.0,0.0,0.0,,0.0,1.0,0.0,1.0,284.0,0.0,0.0,,0.0555555559694767,0.0,0.0,0.0,0.17817260324955,0.0,0.0,1.0,1.0,2.0,2.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,10.930721282959,0.0 +InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.0,10.4842882156372,0.0,0.0,0.800000011920929,3.13522124290466,10.725323677063,863.099975585938,31.6839733123779,0.0,0.0,0.288675129413605,6.88235902786255,0.0,27.7901458740234,0.0,114.0,1184.10607910156,0.0,5.42603302001953,2.0,44.4582748413086,0.0,0.851455628871918,0.0,4.89762687683105,45.1969032287598,4.0,0.0,0.144337564706802,3.0,1382.46472167969,3.61649513244629,1.44224953651428,1.0,0.0,0.0,1943.64770507812,1.94220995903015,52.2169647216797,0.0,0.0,2152.31225585938,0.0,5.0,0.908560276031494,0.0,2137.96752929688,0.0,0.0,0.0,0.0,1.25900554656982,0.0,4.13085174560547,0.0,1.68115901947021,0.0,0.0,1.65458810329437,2.1241626739502,0.0,0.0,0.0,12.3845481872559,1.0,0.838813781738281,6.41943359375,0.0134987309575081,0.444444447755814,0.0,4.84636640548706,0.0,0.114049226045609,0.0,0.0,2.94912719726562,0.0,0.0,0.0,0.0,2.04498720169067,0.0,0.0,0.0,0.0,0.00449957698583603,1.43785881996155,1.0,0.0,0.0,0.0,0.0,21.043478012085,0.497004270553589,0.0,2.0,0.70361715555191,0.814325273036957,0.0,0.0,8.39273357391357,-0.180402263998985,0.347575187683105,3.25857257843018,0.0,0.0,0.0,0.0,0.0,0.0293715000152588,3.91424512863159,0.0,5.52356195449829,4.830078125,0.0840741917490959,,0.392068475484848,0.020833333954215,0.0,0.0,0.0,6.51092433929443,0.0,5.5,-0.122992776334286,0.0383675172924995,10.3406858444214,0.0,0.0,309.0,0.0,0.0,,0.0,1.0,0.0,0.0,1078.0,0.0,0.0,94.879997253418,0.0555555559694767,0.0,0.0,4.0,0.124002821743488,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,1.88988161087036,37.0,0.0,0.0,8.5908784866333,0.0,1.0,1.15470051765442,0.0,2.0,17.947229385376,0.0 +InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,,8.59346580505371,,,0.833333313465118,1.41957592964172,7.32878637313843,850.070007324219,51.2953643798828,,0.0,0.176776692271233,5.23523759841919,,42.2656745910645,,82.0,1418.84057617188,,4.01741123199463,4.0,58.8993225097656,0.0,0.0,,2.57637596130371,49.6327514648438,,0.0,0.0,,1551.7314453125,1.54124927520752,0.0,0.0,,,1910.88977050781,0.836242616176605,46.1238098144531,0.0,,1798.82666015625,,4.0,0.0,,1452.2431640625,,,0.0,,3.89029359817505,0.0,0.333333343267441,,6.37894535064697,,0.0,0.0,5.63368225097656,,,,14.3969869613647,0.0,2.58399653434753,11.1060810089111,0.335410207509995,0.454545468091965,0.0,11.2886247634888,0.0,0.0,,0.0,9.15103435516357,0.0,,0.0,,8.21018314361572,0.0,0.0,,,0.0,5.11293649673462,0.0,,0.0,0.5,,16.0555553436279,0.363503187894821,,2.0,4.05038070678711,0.16666667163372,0.0,0.0,8.22684288024902,-0.268192201852798,2.44117069244385,2.60468912124634,,,0.0,,,0.203071445226669,0.478091448545456,0.0,5.16992521286011,2.27692127227783,-0.198948726058006,,0.0,0.0277777779847383,,0.0,0.0,3.26561498641968,,6.14400005340576,0.106704168021679,0.0655177310109138,2.90467572212219,0.0,0.0,307.0,0.0,0.0,,0.0,0.0,0.0,0.0,708.0,0.0,,110.959999084473,0.0833333358168602,0.0,,2.0,0.142258897423744,0.0,,0.0,6.0,0.0,0.0,,0.0,0.0,,,,0.0,,0.0,,,5.32517290115356,22.0,0.0,0.0,5.51069116592407,0.0,0.0,0.0,,3.0,13.4328746795654, +InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.0,9.19510746002197,0.0,2.0,0.800000011920929,1.45614206790924,8.42608737945557,682.070007324219,37.0544090270996,2.0,0.0,0.102062076330185,6.98735857009888,1.0,27.4227561950684,0.0,102.0,1265.54187011719,0.0,6.16994380950928,5.0,41.9586868286133,0.0,0.260110020637512,0.0,3.9836163520813,39.6925430297852,0.0,0.0,0.0416666679084301,0.0,1500.09265136719,2.98522782325745,0.0,0.0,0.0,0.0,2144.57177734375,1.86952304840088,52.5285339355469,0.0,0.0,1999.17883300781,0.0,3.0,0.0,0.0,1874.91967773438,0.0,0.0,0.0,0.0,1.39697110652924,0.0,1.65096366405487,0.0,2.20866966247559,0.0,0.0,1.5,2.36130261421204,0.0,0.0,0.0,11.4339962005615,0.0,0.751393914222717,6.51010274887085,0.0294627826660872,0.444444447755814,0.0,5.01069784164429,0.0,0.100940354168415,0.0,0.0,3.47980546951294,0.0,0.0,0.0,0.0,2.66518449783325,0.0,0.0,0.0,0.0,0.00850517302751541,1.50512254238129,1.0,0.0,0.0,0.5,0.0,13.9591836929321,0.58510959148407,0.0,0.0,0.981229603290558,0.0,0.0,0.0,5.78000020980835,-0.318835109472275,0.458961576223373,0.0,0.0,0.0,0.0,0.0,0.0,-0.0516536869108677,0.0,0.0714809074997902,5.24792766571045,3.19980955123901,0.0859259888529778,,0.0,0.0954342260956764,0.0,0.0,0.0,5.90913867950439,0.0,2.88000011444092,0.0104201128706336,0.127475872635841,7.26711702346802,0.0,0.0,286.0,0.0,0.0,,0.0,0.0,0.269337564706802,0.0,660.0,0.0,0.0,,0.330660581588745,0.0,0.0,3.0,0.415894269943237,0.0,0.0,0.5,6.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,7.40685415267944,27.0,3.0,0.0,8.03965854644775,3.0,0.0,3.43578338623047,0.0,3.0,13.2946825027466,0.0 +InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,0.0,11.2181215286255,0.0,2.0,1.0,2.08661222457886,10.5670976638794,409.100006103516,47.7025985717773,0.0,0.0,0.0,8.74376392364502,0.0,32.5595397949219,0.0,122.0,1299.99084472656,0.0,6.87813758850098,4.0,51.3122634887695,0.0,0.690232276916504,0.0,4.32848215103149,68.1340713500977,0.0,0.0,0.0,4.0,1506.4951171875,2.93833780288696,0.25,1.0,0.0,0.0,2065.53198242188,1.44222116470337,65.3027725219727,0.0,0.0,2105.587890625,0.0,0.0,0.0,0.0,1697.06103515625,0.0,2.0,0.0,0.0,1.34640765190125,0.0,13.0013074874878,0.0,1.65519380569458,0.0,0.0,0.0,1.68097031116486,0.0,0.0,0.0,12.8779001235962,0.0,0.730771243572235,6.8028302192688,0.0,0.5,0.0,5.04849910736084,0.0,0.136476889252663,0.0,0.0,3.30300855636597,0.0,0.0,0.0,0.0,2.08136105537415,0.0,0.0,0.0,0.0,0.0,1.0916188955307,0.0,0.0,0.0,0.0,0.0,20.3136005401611,0.778893768787384,0.0,0.0,0.558327436447144,0.0,0.0,0.0,8.58950614929199,-0.262731492519379,0.197711646556854,0.0,0.0,0.0,0.0,0.0,0.0,0.0375361107289791,0.0,0.0,5.58496236801147,4.96643447875977,-0.388365715742111,,0.0,0.0420984588563442,0.0,0.0,0.0,7.89537048339844,0.0,4.80340242385864,0.265820056200027,0.0928361415863037,10.1936092376709,0.0,0.0,469.0,0.0,0.0,,0.0,2.0,0.0,0.0,1412.0,0.0,0.0,65.1800003051758,0.113402299582958,0.0,0.0,8.0,0.388885170221329,0.0,0.0,0.5,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,1.85314404964447,40.0,0.0,0.0,9.32117748260498,0.0,0.0,0.0,0.0,0.0,18.0161437988281,0.0 +InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,2.27005553245544,0.0,1.0,0.5,0.40824830532074,1.80209517478943,29.0300006866455,14.2616920471191,0.0,0.0,0.0,0.816496610641479,0.0,6.61592149734497,0.0,16.0,118.837448120117,0.0,0.0,0.0,7.39039039611816,0.0,0.0,0.0,0.0,7.86397123336792,1.0,0.0,0.0,0.0,103.28035736084,0.0,0.5,1.0,0.0,0.0,86.870964050293,0.0,0.0,0.0,0.0,36.3786201477051,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0731925070285797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.19646215438843,0.0,0.0645497217774391,1.58306801319122,0.0,0.333333343267441,0.0,0.794630408287048,0.0,0.0,0.0,0.0,0.342947721481323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.270549327135086,0.0,0.0,0.0,0.0,0.0,0.0,2.25,-0.091614805161953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.104217812418938,0.0,0.0,3.32192802429199,0.40824830532074,0.0605579502880573,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,,0.0,1.0,0.0,0.0,18.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,4.28445720672607,0.0 +InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,0.0,19.8962154388428,0.0,0.0,1.0,4.69973373413086,19.5451278686523,2634.14990234375,62.6656799316406,0.0,0.0,0.577350258827209,15.6627817153931,0.0,67.0589599609375,2.0,230.0,3285.08374023438,0.0,13.3328876495361,13.0,85.9731903076172,0.0,1.40011060237885,0.0,10.8570470809937,97.9801940917969,4.0,0.0,0.235702261328697,0.0,3927.7880859375,7.96938610076904,4.14433002471924,0.0,0.0,0.0,5774.7705078125,5.7568564414978,99.2177658081055,0.0,0.0,6160.71826171875,0.0,1.0,0.0,0.0,5528.416015625,0.0,5.0,0.0,0.0,3.01424336433411,0.0,17.2200527191162,0.0,4.0197319984436,0.0,0.0,0.0,4.76975393295288,0.0,0.0,0.0,22.1047954559326,0.0,1.59280776977539,13.5235013961792,0.0646305605769157,0.5,0.0,10.4279823303223,0.0,0.346569418907166,0.0,0.0,7.30266427993774,4.0,0.0,0.0,0.0,5.10788440704346,0.0,0.0,0.0,0.0,0.0186572354286909,3.46980285644531,0.0,0.0,0.0,0.0,0.0,33.3657836914062,0.876169323921204,0.0,0.0,1.96815633773804,0.0,0.0,0.0,13.7786178588867,-0.212176397442818,1.11830723285675,0.0,0.0,0.0,0.0,0.0,0.0,-0.173824295401573,0.0,0.0,6.39231729507446,8.66532325744629,-0.117920346558094,,0.0,0.115264415740967,0.0,0.0,0.0,14.0799560546875,0.0,7.37240076065063,0.0235239546746016,0.203464180231094,20.1104774475098,0.0,0.0,1284.0,0.0,0.0,,0.0,0.0,0.0,0.0,6510.0,0.0,0.0,235.630004882812,0.32313871383667,0.0,0.0,9.0,0.670654773712158,0.0,0.0,2.06597971916199,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,4.0,0.0,0.0,14.1607027053833,77.0,0.0,0.0,33.4767951965332,0.0,0.0,0.0,0.0,1.0,30.2334747314453,0.0 +InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,,4.30453062057495,,,0.666666686534882,0.5,3.6421070098877,369.0,9.0,,0.0,0.0,2.59263896942139,,9.0,,40.0,469.146789550781,,1.80083346366882,5.0,11.0,0.0,0.16666667163372,,1.25044357776642,9.0,,0.0,0.0,,497.826446533203,0.451184451580048,0.0,0.0,,,589.866333007812,0.235702261328697,5.0,0.0,,456.686920166016,,2.0,0.0,,221.348648071289,,,0.0,,0.636894524097443,0.0,1.0,,0.51089733839035,,0.0,0.0,0.42459636926651,,,,5.96410179138184,0.0,0.38490018248558,3.35405921936035,0.0,0.400000005960464,0.0,2.56538414955139,0.0,0.0962250456213951,,0.0,1.46623921394348,0.0,,0.0,,0.837939083576202,0.0,0.0,,,0.0,0.478822350502014,0.0,,0.0,0.0,,7.11111116409302,0.0,,2.0,0.165337100625038,0.5,0.0,0.0,3.23966932296753,0.0,0.0740740746259689,2.68246150016785,,,0.0,,,0.0,2.82842707633972,0.0,4.16992521286011,1.04044008255005,0.0,,0.0,0.0320750139653683,,0.0,0.0,1.05473780632019,,2.0,0.0,0.0185185186564922,1.04044008255005,0.0,0.0,69.0,,,,0.0,0.0,0.0,0.0,88.0,0.0,,0.0,0.102062076330185,0.0,,1.0,0.0589255653321743,0.0,,0.0,5.0,0.0,1.0,,0.0,0.0,,,,2.0,,,,,6.08364343643188,9.0,,0.0,4.74510288238525,,,0.0,,0.0,6.69023466110229, +InChI%3D1S%2FCClN%2Fc2-1-3,0.0,1.41421353816986,0.0,1.0,1.0,0.0,0.70710676908493,2.01999998092651,11.0727415084839,0.0,0.0,0.0,0.0,0.0,4.11792278289795,0.0,6.0,47.3094863891602,0.0,0.0,0.0,3.44227266311646,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.8861351013184,0.0,0.0,0.0,0.0,0.0,13.36851978302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,0.790553510189056,0.0,0.5,0.0,0.253546267747879,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.127181217074394,0.0,0.0,0.0,0.0,0.0,0.0,2.0,-0.0706582590937614,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.00706765288487077,0.0,0.0,2.58496260643005,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,,0.0,0.0,0.0,0.0,4.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0 +InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.0,12.2623872756958,0.0,0.0,0.857142865657806,2.52571153640747,11.4264936447144,1466.11999511719,38.5745086669922,2.0,0.0,0.20412415266037,8.52371883392334,0.0,39.3842658996582,1.0,130.0,1742.07409667969,0.0,7.23944282531738,4.0,51.8659400939941,0.0,0.428855359554291,0.0,5.13594055175781,56.3227310180664,3.0,0.0,0.0833333358168602,0.0,2007.33544921875,3.26269459724426,1.42381393909454,1.0,0.0,0.0,2789.96411132812,1.85989797115326,61.3842811584473,1.35477125644684,0.0,2829.662109375,0.0,2.0,0.0,0.0,2677.94946289062,0.0,1.0,0.0,0.0,1.44807934761047,0.0,5.50270652770996,0.0,1.95552241802216,0.0,0.0,0.0,2.08239483833313,0.0,0.0,0.0,14.7140941619873,0.0,0.838079810142517,8.19360637664795,0.0323152802884579,0.461538463830948,0.0,5.99102210998535,0.0,0.114717841148376,0.0,0.0,3.98130059242249,0.0,0.0,0.0,0.0,2.70116305351257,0.0,0.0,0.0,0.0,0.00932861771434546,1.64937102794647,0.0,0.0,0.0,0.0909090936183929,0.0,22.2908096313477,0.954861700534821,0.0,3.0,0.816033720970154,0.325904011726379,0.0,0.0,9.97229957580566,-0.754988729953766,0.393464684486389,1.47186672687531,0.0,0.0,0.0,0.0,0.0,0.735654592514038,4.031494140625,0.0,5.70043992996216,4.35770654678345,-0.714743852615356,,0.0,0.0486111119389534,0.0,0.0,0.0,7.58908128738403,0.0,6.26086950302124,0.272687792778015,0.0766307339072227,9.99205493927002,0.0,0.0,542.0,0.0,0.0,,0.0,3.0,0.0,0.0,1753.0,0.0,0.0,,0.151374712586403,0.0,0.0,2.0,0.254045605659485,0.0,0.0,3.63872194290161,5.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,3.96540641784668,40.0,0.0,0.0,6.484206199646,0.0,0.0,0.0,0.0,0.0,19.3196258544922,0.0 +InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,4.75321865081787,0.0,2.0,0.666666686534882,0.607487261295319,3.95757436752319,79.0299987792969,25.7854957580566,0.0,0.0,0.0,3.25214004516602,0.0,14.0696601867676,0.0,46.0,588.423583984375,0.0,2.55553245544434,3.0,20.9731349945068,0.0,0.19245009124279,0.0,1.23876953125,25.0427951812744,0.0,1.0,0.0,0.0,652.109436035156,0.652908384799957,0.0,0.0,0.0,0.0,824.450744628906,0.19245009124279,24.8331432342529,0.0,0.0,703.993286132812,0.0,0.0,0.0,0.0,316.796356201172,0.0,0.0,1.0,0.0,0.75816535949707,0.0,2.38110160827637,0.0,0.971701979637146,0.0,0.0,0.0,0.813612163066864,0.0,0.0,0.0,6.44705104827881,0.0,0.389826834201813,3.35151720046997,0.0,0.400000005960464,0.0,2.52286243438721,0.0,0.0818317085504532,0.0,0.0,1.7045065164566,0.0,0.0,0.0,0.0,1.08658933639526,0.0,0.0,0.0,0.0,0.0,0.433317959308624,0.0,0.0,0.0,0.0,0.0,8.10000038146973,0.192455008625984,0.0,0.0,0.216540738940239,0.0,0.0,0.0,3.40828394889832,-0.0126316240057349,0.0380355231463909,0.0,0.0,0.0,0.0,0.0,0.0,-0.0343776345252991,0.0,0.0,4.32192802429199,1.53953051567078,-0.138116180896759,,0.0,0.0240562614053488,0.0,0.0,0.0,2.45907616615295,0.0,1.75,0.0899265930056572,0.0665826052427292,2.35705637931824,0.0,0.0,74.0,0.0,1.0,,0.0,0.0,0.0,0.0,112.0,0.0,0.0,23.7900009155273,0.0680413842201233,0.0,0.0,3.0,0.184195280075073,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.94168281555176,13.0,0.0,0.0,6.4474196434021,0.0,0.0,0.0,0.0,0.0,7.56047773361206,0.0 +InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.0,8.97400569915771,0.0,0.0,0.800000011920929,1.75290930271149,7.73685073852539,1179.07995605469,34.1815376281738,3.0,0.0,0.176776692271233,6.28090620040894,0.0,34.3502769470215,0.0,90.0,1028.98742675781,0.0,4.54519605636597,1.0,43.5255737304688,0.0,0.0833333358168602,0.0,2.89340496063232,40.5818176269531,0.0,0.0,0.0,0.0,1149.86987304688,2.20523023605347,0.0,0.0,0.0,1.0,1521.31323242188,1.25327742099762,37.3143653869629,0.0,0.0,1552.99682617188,0.0,6.0,0.0,0.0,1397.65502929688,1.0,0.0,0.0,0.0,2.28161263465881,0.0,1.5,0.0,2.32910418510437,0.0,0.0,0.0,1.64248430728912,0.0,0.0,0.0,13.6243352890015,0.0,1.25119972229004,8.54900932312012,0.111803397536278,0.444444447755814,0.0,6.87244129180908,0.0,0.0223606806248426,0.0,0.0,4.94086647033691,0.0,0.0,0.0,0.0,2.33266687393188,0.0,0.0,0.0,0.0,0.0,1.20343482494354,0.0,0.0,0.0,1.5,0.0,17.0526313781738,0.635753750801086,0.0,5.0,0.83614456653595,1.49018824100494,0.0,0.0,7.69526624679565,-0.599952697753906,0.445198744535446,3.64281344413757,0.0,0.0,0.0,0.0,0.0,0.616659641265869,3.75565123558044,0.0,5.24792766571045,3.41257619857788,-0.56314080953598,,0.0,0.0144337564706802,0.0,0.0,0.0,4.89655876159668,0.0,4.79500532150269,0.36808717250824,0.0267812851816416,4.87741279602051,0.0,0.0,263.0,0.0,0.0,,0.0,0.0,0.0,0.0,714.0,0.0,0.0,,0.0680413842201233,0.0,0.0,3.0,0.155437618494034,0.0,0.0,0.5,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.814325273036957,28.0,0.0,0.0,3.68766331672668,2.0,1.0,0.0,0.0,2.0,14.4662551879883,0.0 +InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0,2.77005553245544,0.0,0.0,1.0,0.40824830532074,2.18252205848694,114.040000915527,13.9738206863403,1.0,0.0,0.0,0.866025388240814,0.0,12.6378469467163,0.0,20.0,74.9427642822266,0.0,0.577350258827209,0.0,9.23433876037598,0.0,0.0,0.0,0.0,5.24302339553833,1.0,0.0,0.0,0.0,65.1851119995117,0.0,0.5,0.0,0.0,0.0,53.243824005127,0.0,2.66418385505676,1.0,0.0,34.7199935913086,0.0,2.0,0.0,0.0,18.3927516937256,0.0,1.0,0.0,0.0,0.079056940972805,0.0,0.0,0.0,0.079056940972805,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.47081708908081,0.0,0.111803397536278,2.8913471698761,0.0,0.5,0.0,1.5194103717804,0.0,0.0,0.0,0.0,0.803438544273376,0.0,0.0,0.0,0.0,0.370425850152969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.383322209119797,0.0,1.0,0.0,0.0,0.0,0.0,3.20000004768372,-0.331193804740906,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.191814437508583,0.0,0.0,3.58496260643005,0.288675129413605,-0.0394734553992748,,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,5.33333349227905,-0.0128082726150751,0.0,0.0,0.0,0.0,31.0,0.0,0.0,,0.0,0.0,0.0,0.0,32.0,0.0,0.0,70.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.99156379699707,0.0 +InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.0,10.4559278488159,0.0,0.0,0.857142865657806,1.48803389072418,8.98460865020752,834.099975585938,38.7933349609375,2.0,0.0,0.0,6.480055809021,0.0,28.6616039276123,0.0,100.0,1360.98071289062,0.0,4.83826780319214,4.0,41.601375579834,0.0,0.0833333358168602,0.0,3.43329286575317,38.6935348510742,0.0,0.0,0.0,0.0,1492.92895507812,1.96771156787872,0.0909090936183929,0.0,0.0,0.0,1883.67993164062,1.48136377334595,48.4480857849121,0.852802872657776,0.0,1902.40283203125,0.0,0.0,0.0,0.0,1855.13806152344,0.0,2.0,0.0,0.0,0.662158608436584,0.0,4.32350397109985,0.0,0.850423991680145,0.0,0.0,0.0,0.922981262207031,0.0,0.0,0.0,13.4924612045288,0.0,0.479077249765396,6.6298041343689,0.0,0.461538463830948,0.0,4.30932474136353,0.0,0.0166666675359011,0.0,0.0,2.47907018661499,0.0,0.0,0.0,0.0,1.56766033172607,0.0,0.0,0.0,0.0,0.0,0.95037716627121,0.0,0.0,0.0,0.0909090936183929,0.0,20.0454540252686,0.777814984321594,0.0,2.0,0.393195003271103,0.0769230797886848,0.0,0.0,10.7142858505249,-0.705625474452972,0.235042124986649,1.00394487380981,0.0,0.0,0.0,0.0,0.0,0.552729368209839,2.11601543426514,0.0,5.45943164825439,2.47690725326538,-0.389375478029251,,0.0,0.0277777779847383,2.0,0.0,0.0,3.63153743743896,0.0,7.90842866897583,0.232706338167191,0.0248451996594667,4.50553750991821,0.0,0.0,420.0,0.0,0.0,,0.0,4.0,0.0,0.0,1189.0,0.0,0.0,185.960006713867,0.0833333358168602,0.0,0.0,2.0,0.117851130664349,0.0,0.0,1.67667174339294,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,3.96540641784668,28.0,0.0,0.0,6.8165454864502,0.0,0.0,0.0,0.0,0.0,16.5351696014404,0.0 +InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,0.0,9.78671264648438,0.0,2.0,0.800000011920929,2.52648544311523,9.75438213348389,1101.06005859375,38.2799415588379,0.0,1.0,0.288675129413605,7.19764614105225,1.0,27.4264812469482,0.0,108.0,1529.60583496094,0.0,5.26042699813843,5.0,42.0220375061035,0.0,0.753933906555176,0.0,3.72408008575439,42.4714469909668,0.0,0.0,0.16666667163372,0.0,1767.1669921875,2.64755797386169,0.0,0.0,0.0,0.0,2446.2734375,1.60076749324799,45.2812843322754,0.0,0.0,2341.46533203125,0.0,3.0,0.0,0.0,2168.45288085938,0.0,1.0,0.0,0.0,2.09694766998291,0.0,3.87917613983154,0.0,2.32954740524292,0.0,0.0,1.62008726596832,2.6094057559967,0.0,0.0,0.0,13.5980930328369,0.0,1.99882471561432,7.24122905731201,0.288675129413605,0.444444447755814,0.0,6.68728685379028,0.0,0.284115314483643,0.0,0.0,3.61206221580505,0.0,0.0,0.0,0.0,2.29649662971497,0.0,0.0,0.0,0.0,0.0645497217774391,1.38927507400513,1.0,0.0,0.0,0.0,0.0,17.3553714752197,0.318308979272842,0.0,3.0,0.840181291103363,1.5,0.0,0.0,7.05078125,-0.15541036427021,0.436246275901794,3.14304852485657,0.0,0.0,0.0,0.0,0.0,-0.0167055539786816,3.50282764434814,0.0298142395913601,5.39231729507446,4.34382247924805,0.0208980888128281,,3.0,0.0389633812010288,0.0,0.0,0.0,5.48592615127563,0.0,4.48753452301025,-0.00436390982940793,0.0856566205620766,7.53024482727051,0.0,0.0,318.0,0.0,0.0,,0.0,1.0,0.144337564706802,1.0,897.0,0.0,0.0,,0.151374712586403,0.0,0.0,3.0,0.291233360767365,2.0,0.0,0.5,6.0,0.0,1.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.30137777328491,30.0,3.0,0.0,11.1031303405762,3.0,0.0,1.27618598937988,0.0,0.0,15.6209554672241,0.0 +InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.0,10.3979959487915,0.0,1.0,0.833333313465118,2.05425262451172,9.54901599884033,1219.07995605469,45.3632659912109,4.0,0.0,0.176776692271233,7.71520471572876,0.0,40.1349906921387,0.0,112.0,1327.84350585938,0.0,6.36672449111938,3.0,55.0638046264648,0.0,0.393802672624588,0.0,4.37340593338013,61.4093551635742,1.0,0.0,0.0,0.0,1542.80578613281,3.2591712474823,0.0,1.0,0.0,1.0,2164.56201171875,2.07237887382507,52.1640510559082,0.759835660457611,0.0,2244.75170898438,0.0,5.0,0.0,0.0,1875.41394042969,1.0,0.0,0.0,0.0,2.77249002456665,0.0,7.13593721389771,0.0,3.87272787094116,0.0,0.0,0.0,3.74740862846375,0.0,0.0,0.0,15.0424852371216,0.0,1.52693259716034,9.97511672973633,0.111803397536278,0.454545468091965,0.0,8.09045314788818,0.0,0.193742528557777,0.0,0.0,6.13741159439087,0.0,0.0,0.0,0.0,4.35286855697632,0.0,0.0,0.0,0.0,0.0,2.11214232444763,0.0,0.0,0.0,1.85314404964447,0.0,18.3402652740479,0.746283531188965,0.0,3.0,1.34373831748962,0.355689316987991,0.0,0.0,7.71349859237671,-0.515692293643951,0.81580513715744,3.3372859954834,0.0,0.0,0.0,0.0,0.0,0.290552258491516,3.42695283889771,0.0,5.45943164825439,4.31266307830811,-0.182452350854874,,0.0,0.0410666055977345,0.0,0.0,0.0,7.00342512130737,0.0,4.30839014053345,0.0954155623912811,0.0964153110980988,8.79353618621826,0.0,0.0,385.0,0.0,0.0,,0.0,1.0,0.0,0.0,1075.0,0.0,0.0,,0.113402299582958,0.0,0.0,3.0,0.335741549730301,0.0,0.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.67153358459473,36.0,0.0,0.0,8.54165935516357,0.0,0.0,0.0,0.0,2.0,16.3280620574951,0.0 +InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,5.10906076431274,0.0,0.0,1.0,0.971404492855072,4.7717170715332,251.039993286133,13.2689142227173,0.0,0.0,0.0,3.58154726028442,0.0,12.439302444458,0.0,52.0,491.833587646484,0.0,2.19468545913696,3.0,17.1033935546875,0.0,0.333333343267441,0.0,1.74405467510223,16.159294128418,2.0,0.0,0.0,0.0,544.82275390625,0.978095650672913,0.5,0.0,0.0,0.0,703.052307128906,0.336287319660187,10.0207262039185,0.0,0.0,592.896484375,0.0,1.0,0.0,0.0,282.961791992188,0.0,0.0,0.0,0.0,0.607304692268372,0.0,1.65096366405487,0.0,0.487679213285446,0.0,0.0,0.0,0.521502315998077,0.0,0.0,0.0,6.07311105728149,0.0,0.33947429060936,3.11546421051025,0.0,0.5,0.0,2.29800081253052,0.0,0.0605351217091084,0.0,0.0,1.47363948822021,0.0,0.0,0.25,0.0,0.74143785238266,0.0,1.0,0.0,0.0,0.0,0.479971617460251,0.0,0.0,0.0,0.0,0.0,9.09090900421143,0.0942453071475029,0.0,1.0,0.19537553191185,0.0,0.0,0.0,3.59999990463257,0.0042452928610146,0.0402412042021751,1.14471423625946,0.0,0.0,0.0,0.0,0.0,-0.0135096162557602,1.5,0.0,4.45943164825439,2.12630128860474,-0.0347098410129547,,0.0,0.0240562614053488,0.0,0.0,0.0,2.02068448066711,0.0,2.21453285217285,-0.0331898257136345,0.0487034358084202,2.72215032577515,0.0,0.0,99.0,0.0,0.0,,0.0,0.0,0.0,0.0,152.0,0.0,0.0,71.8399963378906,0.0680413842201233,0.0,0.0,3.0,0.175366476178169,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.65096366405487,14.0,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0,0.0,8.43072128295898,0.0 +InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0,7.30707883834839,0.0,5.0,0.75,2.89213728904724,8.21418285369873,336.059997558594,55.3382377624512,1.0,0.0,0.45561546087265,4.56915760040283,0.0,27.4228706359863,0.0,88.0,1275.19543457031,0.0,4.23251533508301,3.0,61.4646072387695,0.0,0.216506347060204,0.0,3.02530527114868,35.6584358215332,0.0,0.0,0.0510310381650925,0.0,1500.52685546875,1.53140902519226,0.0,0.0,0.0,0.0,1943.4736328125,0.905484139919281,59.6902694702148,0.0,0.0,1755.93395996094,0.0,2.0,0.0,0.0,1671.271484375,0.0,0.0,0.0,0.0,1.85770428180695,0.0,1.5,0.0,3.40512537956238,0.0,0.0,2.02581882476807,4.19068765640259,0.0,0.0,0.0,11.7239799499512,0.0,2.92533493041992,6.37024402618408,0.56646341085434,0.428571432828903,0.0,7.12198448181152,0.0,0.0897791907191277,0.0,0.0,3.06044721603394,0.0,0.0,0.0,0.0,2.68509030342102,0.0,0.0,0.0,0.0,0.0170103460550308,1.65385806560516,2.0,0.0,0.0,0.0,0.0,12.4567470550537,0.378866493701935,0.0,0.0,0.713439524173737,0.0,0.0,0.144337564706802,4.03292179107666,-0.154938459396362,0.465789467096329,0.0,0.0,0.0,0.174230858683586,0.0,0.0,0.0265737194567919,0.0,0.0,5.0,2.71907210350037,-0.101806335151196,,0.0,0.239314198493958,0.0,0.0,0.0,5.12033081054688,0.0,3.02972650527954,0.0309538953006268,0.358774691820145,7.11767816543579,0.5,0.25,187.0,0.0,0.0,,0.321114271879196,0.0,0.0,0.0,422.0,0.0,0.0,,0.451057553291321,0.0,0.0,3.0,0.719786286354065,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.5395290851593,21.0,0.0,0.0,7.58543252944946,0.0,0.0,4.30178546905518,0.0,2.0,11.9746913909912,0.0 +InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,0.0,10.2706747055054,0.0,0.0,1.0,2.28172492980957,9.67797946929932,1654.06994628906,37.2360305786133,3.0,0.0,0.176776692271233,6.0515513420105,0.0,36.5895004272461,0.0,104.0,1243.42431640625,0.0,5.66686630249023,4.0,47.2756652832031,0.0,0.164266422390938,0.0,3.40310454368591,47.2210273742676,1.0,0.0,0.0,0.0,1390.78112792969,2.4150538444519,0.0,1.0,0.0,1.0,1835.68225097656,1.39842414855957,54.7822265625,0.825481832027435,0.0,1875.07995605469,0.0,6.0,0.0,0.0,1948.64868164062,1.0,0.0,0.0,0.0,2.24464058876038,0.0,3.41702961921692,0.0,4.13768196105957,0.0,0.0,0.0,3.68111062049866,0.0,0.0,0.0,15.370587348938,0.0,1.75362348556519,9.9287166595459,0.136930644512177,0.5,0.0,8.37661075592041,0.0,0.0290384758263826,0.0,0.0,5.10747289657593,0.0,0.0,0.0,0.0,4.45813608169556,0.0,0.0,0.0,0.0,0.0,1.91632831096649,0.0,0.0,0.0,0.825481832027435,0.0,20.0454540252686,0.588668167591095,0.0,5.0,1.23023462295532,1.52814209461212,0.0,0.0,9.33333301544189,-0.409124553203583,0.597000598907471,4.10280513763428,0.0,0.0,0.0,0.0,0.0,0.281624794006348,5.73078727722168,0.0,5.45943164825439,3.07492995262146,-0.282059818506241,,0.0,0.0277777779847383,0.0,0.0,0.0,5.92168998718262,0.0,6.97887992858887,0.175438866019249,0.0252291187644005,6.69739866256714,0.0,0.0,336.0,0.0,0.0,,0.0,1.0,0.0,0.0,1066.0,0.0,0.0,98.6900024414062,0.0833333358168602,0.0,0.0,2.0,0.107038088142872,0.0,0.0,0.0,7.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.81983685493469,30.0,0.0,0.0,7.22433853149414,0.0,0.0,0.0,0.0,1.0,16.75071144104,0.0 +InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,0.0,7.30354881286621,0.0,0.0,1.0,2.283522605896,7.55258321762085,489.059997558594,22.0005779266357,0.0,0.0,0.288675129413605,4.85074377059937,0.0,18.9083728790283,0.0,78.0,706.29638671875,0.0,3.08958840370178,4.0,31.0507774353027,0.0,0.668714940547943,0.0,2.51276445388794,26.3179130554199,0.0,0.0,0.144337564706802,3.0,784.760131835938,1.39882230758667,0.0,0.0,0.0,0.0,1021.42913818359,1.07689714431763,21.8196353912354,0.0,0.0,933.098510742188,0.0,1.0,0.0,0.0,731.449401855469,0.0,1.0,0.0,0.0,0.73736035823822,0.0,1.19055080413818,0.0,0.559092283248901,0.0,0.0,1.21644043922424,0.601892173290253,0.0,0.0,0.0,8.78493499755859,0.0,0.560337424278259,4.42716836929321,0.0134987309575081,0.5,0.0,3.35431790351868,0.0,0.080435648560524,0.0,0.0,1.80258059501648,0.0,0.0,0.0,0.0,0.967251718044281,0.0,0.0,0.0,0.0,0.00449957698583603,0.630167424678802,1.0,0.0,0.0,0.0,0.0,14.0625,0.475821405649185,0.0,2.0,0.270296722650528,0.5,0.0,0.0,5.55765581130981,-0.373039305210114,0.14745432138443,1.40537643432617,0.0,0.0,0.0,0.0,0.0,0.25887194275856,1.65096366405487,0.0,5.0,3.39971566200256,-0.10073284059763,,0.28571429848671,0.0277777779847383,0.0,0.0,0.0,3.26556587219238,0.0,4.42361116409302,-0.117929123342037,0.0263114888221025,4.3537712097168,0.0,0.0,200.0,0.0,0.0,,0.0,1.0,0.0,0.0,457.0,0.0,0.0,35.8300018310547,0.0833333358168602,0.0,0.0,2.0,0.100592233240604,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.53277564048767,21.0,0.0,0.0,5.77497339248657,0.0,1.0,1.51967132091522,0.0,0.0,12.3449354171753,0.0 +InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,0.0,8.53752899169922,0.0,2.0,1.0,3.33321189880371,9.36729717254639,682.090026855469,50.4519729614258,0.0,0.0,0.520220041275024,5.90552663803101,0.0,37.1067924499512,1.0,96.0,1790.22680664062,0.0,3.81332755088806,4.0,77.688591003418,0.0,0.934867918491364,0.0,3.52311825752258,52.1278686523438,2.0,0.0,0.234708055853844,1.0,2063.91381835938,1.87506985664368,0.5,0.0,1.0,0.0,2894.41381835938,0.970915198326111,61.1453018188477,0.0,0.0,2880.67236328125,0.0,1.0,0.5,0.0,2615.27783203125,0.0,0.0,0.0,0.0,2.97250461578369,0.0,0.333333343267441,0.0,3.92145895957947,0.0,0.0,0.471404522657394,5.52895736694336,0.0,0.0,0.0,13.2579307556152,0.0,2.69251680374146,7.40593099594116,0.326488703489304,0.5,0.0,7.9176812171936,0.0,0.411673933267593,0.0,0.0,4.49834871292114,0.0,0.0,0.0,0.0,3.18651390075684,0.0,0.0,0.0,0.0,0.046603474766016,2.41595697402954,1.0,0.0,0.0,0.0,0.0,17.0526313781738,0.421670496463776,0.0,3.0,1.37274444103241,0.595275402069092,0.0,0.0,6.18549346923828,-0.367808878421783,0.431366205215454,2.86494064331055,0.0,0.0,0.0,0.0,0.0,0.260472983121872,1.56827390193939,0.0,5.24792766571045,4.77382040023804,0.0253863036632538,,0.536342144012451,0.0277777779847383,0.0,0.0,0.0,5.46258783340454,0.0,4.79500532150269,-0.325225472450256,0.0402003787457943,8.59252643585205,0.0,0.0,239.0,0.0,0.0,,0.0,0.0,0.0,0.0,664.0,0.0,0.0,74.3000030517578,0.0833333358168602,0.0,0.0,2.0,0.131445854902267,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.30192732810974,28.0,0.0,0.0,5.65685415267944,0.0,2.0,0.894427180290222,0.0,0.0,14.8449354171753,0.0 +InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,2.0,0.0,3.0,1.0,2.0,3.0,4.03999996185303,29.6403045654297,0.0,0.0,0.5,0.0,0.0,10.4369974136353,0.0,20.0,198.49528503418,0.0,0.0,0.0,40.1453018188477,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,189.3271484375,0.0,0.0,0.0,0.0,0.0,190.608612060547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.27964496612549,0.0,1.4578629732132,1.88982236385345,0.275510191917419,0.5,0.0,2.57142853736877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.0,0.222923904657364,0.0,0.0,0.0,0.0,0.0,0.0,1.0,-0.173871904611588,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0624099485576153,0.0,0.0,3.32192802429199,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0 +InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,6.1819806098938,0.0,0.0,1.0,0.926776707172394,4.76776695251465,805.049987792969,32.4548568725586,1.0,0.0,0.176776692271233,3.12132024765015,0.0,32.3120613098145,0.0,52.0,790.868957519531,0.0,2.18566012382507,0.0,39.5359992980957,0.0,0.0,0.0,1.45710682868958,30.4156894683838,1.0,0.0,0.0,0.0,822.57568359375,0.592830061912537,0.0,0.0,2.0,1.0,928.455749511719,0.301776707172394,25.4972801208496,0.5,0.0,893.053466796875,0.0,6.0,0.0,0.0,784.805786132812,0.0,0.0,0.0,0.0,1.8405876159668,0.0,0.0,0.0,2.75828766822815,0.0,0.0,0.0,2.76215481758118,0.0,0.0,0.0,10.4726762771606,0.0,1.09599328041077,7.33403301239014,0.16778901219368,0.5,0.0,6.33054780960083,0.0,0.0,0.0,0.0,5.16705656051636,0.0,0.0,0.0,0.0,3.89250564575195,0.0,0.0,0.0,0.0,0.0,2.96262621879578,0.0,0.0,0.0,0.0,0.0,13.0,0.286580353975296,0.0,3.0,1.43813097476959,0.409913837909698,0.0,0.0,7.40816307067871,-0.242748066782951,0.740656554698944,4.15736055374146,0.0,0.0,0.0,0.0,0.0,0.2088283598423,0.0,0.0,4.70043992996216,1.43566012382507,-0.118126168847084,,0.0,0.0,0.0,0.0,0.0,2.17049503326416,0.0,6.12244892120361,-0.00190092669799924,0.0,2.00888347625732,0.0,0.0,138.0,0.0,0.0,,0.0,0.0,0.0,0.0,276.0,0.0,0.0,86.7099990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.89720273017883,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,10.1568546295166,0.0 +InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,0.0,23.2954025268555,0.0,0.0,0.583333313465118,6.00155115127563,23.3534145355225,8786.1396484375,60.4280853271484,5.0,10.0,0.609789371490479,17.3066139221191,0.0,59.1438407897949,0.0,266.0,3426.56909179688,0.0,15.0360908508301,0.0,91.0571899414062,0.0,1.11297833919525,0.0,9.16255855560303,99.3896560668945,2.0,0.0,0.131445854902267,0.0,4018.89721679688,7.75274085998535,3.47503423690796,2.0,0.0,0.0,5601.2978515625,4.48212814331055,117.581680297852,5.69205045700073,0.0,6115.05078125,0.0,5.0,0.0,0.0,6469.96630859375,0.0,6.0,0.0,0.0,4.62308788299561,0.0,10.5487842559814,0.0,6.98407697677612,0.0,0.0,9.7392635345459,7.70030403137207,0.0,0.0,0.0,29.2009086608887,0.0,2.96679353713989,17.0175914764404,0.260422736406326,0.368421047925949,0.0,14.4987983703613,0.0,0.368632912635803,0.0,0.0,9.67719078063965,0.0,0.0,0.0,0.0,7.09108352661133,0.0,1.0,0.0,0.0,0.0364788621664047,4.05721950531006,4.0,0.0,0.0,1.42467141151428,0.0,42.7376289367676,1.57714867591858,0.0,5.0,2.88252711296082,1.04443967342377,0.0,0.117851130664349,17.6399993896484,-0.595368981361389,1.51149070262909,10.0068845748901,0.0,0.0,0.269225835800171,0.0,0.0,-0.0931890979409218,9.04870414733887,0.116153903305531,6.64385604858398,10.4166202545166,-0.405393540859222,,3.68286108970642,0.216755107045174,0.0,0.0,0.0,19.2524585723877,0.0,11.2753019332886,0.444290906190872,0.337295293807983,24.3240127563477,1.26253235340118,0.20412415266037,1539.0,0.0,0.0,,0.492799282073975,2.0,0.246399641036987,0.0,9479.0,0.0,0.0,,0.515291273593903,0.0,0.0,0.0,0.922935426235199,10.0,0.0,0.0,16.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,20.6013145446777,85.0,0.0,0.0,26.9369201660156,0.0,0.0,10.2827682495117,0.0,5.0,37.0703392028809,0.0 +InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.0,12.2071371078491,0.0,1.0,0.857142865657806,4.02894496917725,12.9704914093018,1062.09997558594,46.7760009765625,1.0,1.0,0.455341815948486,10.2948322296143,0.0,35.0205078125,0.0,146.0,1342.4404296875,0.0,6.66667222976685,0.0,58.5799865722656,0.0,1.49606931209564,0.0,4.7119140625,72.014289855957,1.0,0.0,0.340206921100616,7.0,1614.43933105469,3.28653883934021,0.0,1.0,0.0,0.0,2160.51586914062,1.83006012439728,56.5101928710938,0.5,0.0,2147.04028320312,0.0,5.0,0.0,0.0,1825.26159667969,0.0,0.0,0.0,0.0,2.95671677589417,0.0,13.4611682891846,0.0,2.85223865509033,0.0,0.0,4.34648895263672,3.14197707176208,0.0,0.0,0.0,15.0352993011475,0.0,1.83852887153625,8.0116662979126,0.180165395140648,0.461538463830948,0.0,7.21157789230347,0.0,0.362099081277847,0.0,0.0,4.86746454238892,0.0,0.0,0.0,0.0,2.70314836502075,0.0,0.0,0.0,0.0,0.105062037706375,1.76588320732117,2.0,0.0,0.0,0.0,0.0,23.2806129455566,0.971458077430725,0.0,3.0,0.955172955989838,0.512992799282074,0.0,0.16666667163372,8.02469158172607,-0.359683245420456,0.407919257879257,1.26753270626068,0.0,0.0,0.512891709804535,0.0,0.0,-0.0495937019586563,6.60259008407593,0.407229274511337,5.75488758087158,8.00644397735596,-0.140897735953331,,1.60789358615875,0.510164797306061,0.0,0.0,0.0,9.74153327941895,0.0,4.6094183921814,0.0399617366492748,0.567346453666687,12.9002256393433,0.25,0.16666667163372,566.0,0.0,0.0,,0.547409534454346,2.0,0.496193736791611,1.0,1966.0,0.0,0.0,26.2999992370605,0.943347632884979,0.0,0.0,6.0,1.37877488136292,2.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.200000002980232,45.0,0.0,0.0,6.09323167800903,0.0,0.0,1.22957634925842,0.0,1.0,20.8948230743408,0.0 +InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,0.0,11.0559663772583,0.0,0.0,0.800000011920929,2.86796498298645,10.7113561630249,1129.10998535156,33.0439605712891,0.0,0.0,0.288675129413605,7.30847120285034,0.0,28.9563312530518,0.0,118.0,1269.35473632812,0.0,6.41428518295288,1.0,45.7906455993652,0.0,0.87089216709137,0.0,4.95415544509888,50.0554466247559,4.0,0.0,0.117851130664349,3.0,1493.89025878906,4.00521850585938,1.44224953651428,0.0,0.0,0.0,2124.94848632812,2.03678464889526,63.384033203125,0.0,0.0,2477.98974609375,0.0,5.0,0.908560276031494,0.0,2483.81689453125,0.0,0.0,0.0,0.0,1.29876804351807,0.0,6.08364343643188,0.0,1.8911052942276,0.0,0.0,2.12570738792419,2.38339185714722,0.0,0.0,0.0,13.0916547775269,0.0,0.641170024871826,7.13075828552246,0.0134987309575081,0.444444447755814,0.0,5.05316877365112,0.0,0.14286008477211,0.0,0.0,3.28121733665466,0.0,0.0,0.766309440135956,0.0,2.40479063987732,0.0,1.0,0.0,0.0,0.00389674794860184,1.59360158443451,1.0,0.0,0.0,0.0,0.0,22.0416660308838,0.538077533245087,0.0,2.0,0.937587320804596,0.16666667163372,0.0,0.0,9.08734703063965,-0.147459253668785,0.425868809223175,3.34162521362305,0.0,0.0,0.0,0.0,0.0,0.0163645558059216,1.8851683139801,0.0,5.58496236801147,4.8773980140686,-0.0536407642066479,,0.25,0.0180421955883503,0.0,0.0,0.0,8.20627689361572,0.0,5.25,-0.00785052310675383,0.0436439104378223,12.307671546936,0.0,0.0,322.0,0.0,0.0,,0.0,0.0,0.0,0.0,1180.0,0.0,0.0,120.900001525879,0.0453609228134155,0.0,0.0,5.0,0.146608799695969,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,3.58146524429321,41.0,0.0,0.0,7.89949941635132,0.0,1.0,0.976032495498657,0.0,4.0,18.6543369293213,0.0 +InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.0,11.027606010437,0.0,1.0,0.875,1.24198162555695,9.01656055450439,1895.06005859375,39.5239028930664,1.0,2.0,0.0,6.73872137069702,0.0,30.0072345733643,0.0,104.0,1591.19213867188,0.0,5.82631206512451,0.0,38.4522018432617,0.0,0.212690398097038,0.0,3.69288873672485,39.2750930786133,2.0,0.0,0.0,0.0,1750.13720703125,2.64937853813171,0.25,1.0,1.0,0.0,2210.35717773438,1.58150470256805,45.6403388977051,0.400000005960464,0.0,2331.06860351562,0.0,5.0,0.0,0.0,2223.56665039062,0.0,0.0,0.0,0.0,1.61959934234619,0.0,6.38240623474121,0.0,2.58987092971802,0.0,0.0,0.0,2.71071481704712,0.0,0.0,0.0,15.6354246139526,0.0,0.999350070953369,9.55563259124756,0.0,0.466666668653488,0.0,7.57154893875122,0.0,0.0581814795732498,0.0,0.0,5.01460123062134,0.0,0.0,0.0,0.0,3.84466648101807,0.0,0.0,0.0,0.0,0.0,2.14187836647034,0.0,0.0,0.0,0.0,0.0,21.043478012085,0.419388145208359,0.0,3.0,1.45473980903625,0.408528983592987,0.0,0.0,11.5362663269043,-0.0960025191307068,0.847343504428864,4.23978900909424,0.0,0.0,0.0,0.0,0.0,-0.0349220894277096,3.93523001670837,0.0,5.52356195449829,2.55430054664612,-0.184261217713356,,0.0,0.0360843911767006,0.0,0.0,0.0,4.82684516906738,0.0,7.18367338180542,0.00995975360274315,0.0730204954743385,5.99905204772949,0.0,0.0,489.0,0.0,0.0,,0.0,4.0,0.0,0.0,1350.0,0.0,0.0,80.6999969482422,0.0555555559694767,0.0,0.0,0.0,0.182469829916954,4.0,0.0,0.0,5.0,1.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.75488233566284,32.0,0.0,0.0,13.1906394958496,0.0,0.0,0.0,0.0,6.0,17.2422771453857,0.0 +InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0,7.54215383529663,0.0,0.0,0.800000011920929,1.53326976299286,6.54658079147339,721.059997558594,36.2293281555176,3.0,0.0,0.176776692271233,5.4685206413269,0.0,33.5265502929688,0.0,76.0,999.094360351562,0.0,3.59786796569824,3.0,40.7328796386719,0.0,0.117851130664349,0.0,2.32143664360046,38.8331260681152,0.0,0.0,0.0,0.0,1106.96276855469,1.56483840942383,0.0,0.0,1.0,1.0,1447.74206542969,0.918375849723816,28.1595859527588,0.0,0.0,1386.08984375,0.0,1.0,0.0,0.0,1044.61938476562,1.0,0.0,0.0,0.0,2.65207195281982,0.0,1.65096366405487,0.0,2.82376384735107,0.0,0.0,0.0,2.13525128364563,0.0,0.0,0.0,12.2479257583618,0.0,1.30202662944794,8.38210678100586,0.111803397536278,0.444444447755814,0.0,7.03209018707275,0.0,0.102062076330185,0.0,0.0,5.3755087852478,0.0,0.0,0.0,0.0,2.69900560379028,0.0,0.0,0.0,0.0,0.0,1.41643667221069,0.0,0.0,0.0,1.5,0.0,14.0625,0.45974126458168,0.0,4.0,0.955671787261963,0.949914276599884,0.0,0.0,6.07438039779663,-0.404706120491028,0.682068347930908,2.89319920539856,0.0,0.0,0.0,0.0,0.0,0.372155338525772,3.31403422355652,0.0,5.0,3.1469931602478,-0.268580704927444,,0.0,0.0240562614053488,0.0,0.0,0.0,4.06688451766968,0.0,3.76923084259033,0.0254746582359076,0.0633399710059166,3.82047152519226,0.0,0.0,216.0,0.0,0.0,,0.0,0.0,0.0,0.0,457.0,0.0,0.0,94.8899993896484,0.0680413842201233,0.0,0.0,3.0,0.164266422390938,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,23.0,0.0,0.0,5.85380077362061,0.0,0.0,0.0,0.0,0.0,12.1817979812622,0.0 +InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,0.0,11.0240755081177,0.0,3.0,1.0,1.42194581031799,9.5783109664917,1094.07995605469,48.767162322998,1.0,0.0,0.0,7.66892004013062,1.0,32.1809692382812,0.0,112.0,1513.00073242188,0.0,6.36976718902588,5.0,47.1983489990234,0.0,0.38490018248558,0.0,3.77246165275574,53.1175231933594,1.0,0.0,0.0,0.0,1708.451171875,2.5493061542511,0.0,0.0,0.0,0.0,2237.4130859375,1.39521718025208,67.4676971435547,0.200000002980232,0.0,2163.9033203125,0.0,6.0,0.5,0.0,1884.24572753906,0.0,0.0,0.0,0.0,1.3594388961792,0.0,3.51675915718079,0.0,2.14928388595581,0.0,0.0,0.0,2.05966639518738,0.0,0.0,0.0,14.774995803833,0.0,0.794503927230835,8.2053689956665,0.0,0.5,0.0,6.03743314743042,0.0,0.100836001336575,0.0,0.0,3.83970642089844,0.0,0.0,0.0,0.0,2.95941019058228,0.0,0.0,0.0,0.0,0.0,1.38783347606659,0.0,0.0,0.0,0.0,0.0,19.3263893127441,0.647073686122894,0.0,1.0,0.842612743377686,0.0,0.0,0.0,9.474609375,-0.408199906349182,0.361954480409622,1.98316872119904,0.0,0.0,0.0,0.0,0.0,0.154723465442657,0.705183923244476,0.0384900197386742,5.52356195449829,3.31335735321045,-0.0585505403578281,,0.0,0.040078341960907,0.0,0.0,0.0,5.36084032058716,0.0,5.5,-0.149617493152618,0.0958368852734566,6.31974506378174,0.0,0.0,455.0,0.0,0.0,,0.0,1.0,0.144337564706802,0.0,1313.0,0.0,0.0,,0.138888895511627,0.0,0.0,4.0,0.337396234273911,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.35640335083008,32.0,0.0,0.0,10.7220325469971,1.0,1.0,0.0,0.0,4.0,16.8196258544922,0.0 +InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,0.0,12.7756938934326,0.0,1.0,0.857142865657806,4.51871728897095,13.8419399261475,765.130004882812,51.7134284973145,1.0,0.0,0.642228543758392,8.79303169250488,0.0,44.0287208557129,1.0,146.0,1668.76000976562,0.0,7.15690565109253,6.0,62.6876525878906,0.0,0.838727176189423,0.0,5.58405637741089,62.3683853149414,4.0,0.0,0.144337564706802,3.0,1928.88525390625,3.66032886505127,2.19557762145996,1.0,0.0,0.0,2724.533203125,2.74849605560303,63.2957305908203,0.812599003314972,0.0,2691.50561523438,0.0,1.0,0.0,0.0,2528.32861328125,0.0,1.0,0.0,0.0,1.48486232757568,0.0,6.48384094238281,0.0,1.75102126598358,0.0,0.0,1.50699305534363,1.94033169746399,0.0,0.0,0.0,14.9818801879883,0.0,1.25786304473877,8.51706409454346,0.0781292915344238,0.461538463830948,0.0,6.66270399093628,0.0,0.118116065859795,0.0,0.0,3.72386336326599,0.0,0.0,0.0,0.0,2.46102857589722,0.0,0.0,0.0,0.0,0.00449957698583603,1.58153247833252,1.0,0.0,0.0,0.0,0.0,24.2711067199707,0.812749564647675,0.0,1.0,0.81821471452713,0.0,0.0,0.0,9.42768573760986,-0.35288342833519,0.467776983976364,0.792028784751892,0.0,0.0,0.0,0.0,0.0,0.0898159146308899,1.16361248493195,0.0,5.80735492706299,5.68117904663086,-0.0448271818459034,,0.0833333358168602,0.0481125228106976,0.0,0.0,0.0,8.07079792022705,0.0,7.038733959198,-0.294650375843048,0.0817336365580559,10.8452682495117,0.0,0.0,588.0,0.0,0.0,,0.0,1.0,0.0,0.0,2154.0,0.0,0.0,130.160003662109,0.136082768440247,0.0,0.0,6.0,0.276854544878006,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,4.52188587188721,43.0,0.0,0.0,14.4383792877197,0.0,0.0,1.46579539775848,0.0,0.0,21.27565574646,0.0 +InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0,4.6258978843689,0.0,0.0,0.666666686534882,0.897568464279175,4.32162237167358,199.050003051758,12.6289024353027,0.0,0.0,0.0,3.38456106185913,1.0,12.1040439605713,0.0,48.0,393.573913574219,0.0,2.34356737136841,1.0,16.9895553588867,0.0,0.350732952356339,0.0,1.16404354572296,14.62965965271,2.0,0.0,0.0,0.0,440.985931396484,0.566452920436859,0.5,0.0,0.0,0.0,589.127807617188,0.111111111938953,9.60148525238037,0.0,0.0,414.143920898438,0.0,4.0,0.5,0.0,175.712432861328,0.0,0.0,0.0,0.0,0.681834280490875,0.0,0.5,0.0,0.65086829662323,0.0,0.0,0.0,0.472391486167908,0.0,0.0,0.0,5.73548746109009,0.0,0.306806236505508,2.7536633014679,0.0,0.400000005960464,0.0,1.97973811626434,0.0,0.0884900167584419,0.0,0.0,1.38297247886658,0.0,0.0,0.0,0.0,0.65975022315979,0.0,0.0,0.0,0.0,0.0,0.252809941768646,0.0,0.0,0.0,0.0,0.0,8.10000038146973,0.238238349556923,0.0,2.0,0.0864295363426208,0.333333343267441,0.0,0.0,2.93877553939819,-0.126929774880409,0.0105409258976579,0.666666686534882,0.0,0.0,0.0,0.0,0.0,-0.0161879099905491,2.14913988113403,0.0288675129413605,4.32192802429199,2.12537145614624,0.0387089774012566,,0.0,0.0706449747085571,0.0,0.0,0.0,2.80400538444519,0.0,1.55017304420471,-0.00497913500294089,0.0652283281087875,2.82290863990784,0.0,0.0,75.0,0.0,0.0,,0.0,0.0,0.0962250456213951,0.0,112.0,0.0,0.0,63.6399993896484,0.248005643486977,0.0,0.0,2.0,0.318447262048721,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.816496610641479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,12.0,0.0,0.0,1.41421353816986,1.0,0.0,0.0,0.0,0.0,7.72361469268799,0.0 +InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0,2.80806040763855,0.0,0.0,1.0,0.288675129413605,1.92166829109192,114.040000915527,13.9738206863403,2.0,0.0,0.0,1.39384686946869,0.0,12.9699382781982,0.0,20.0,67.4340057373047,0.0,0.288675129413605,0.0,10.481086730957,0.0,0.0,0.0,0.0,5.32836771011353,1.0,0.0,0.0,0.0,58.8526954650879,0.0,0.0,0.0,0.0,0.0,53.4732856750488,0.0,1.0,1.0,0.0,38.9932022094727,0.0,0.0,0.0,0.0,12.0569543838501,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.72474479675293,0.0,0.102062076330185,2.65361380577087,0.0,0.5,0.0,1.97474491596222,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,6.0,0.465965896844864,0.0,2.0,0.0,0.25,0.0,0.0,3.20000004768372,-0.445845037698746,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.371464520692825,0.0,0.0,3.58496260643005,0.577350258827209,-0.193221598863602,,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,3.0,0.0346191860735416,0.0,0.0,0.0,0.0,29.0,0.0,0.0,,0.0,0.0,0.0,0.0,31.0,0.0,0.0,59.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.99156379699707,0.0 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,3.78769373893738,0.0,2.0,0.666666686534882,0.577350258827209,3.3650438785553,88.0199966430664,23.4255065917969,0.0,0.0,0.0,2.30453038215637,0.0,11.9034748077393,0.0,36.0,452.600219726562,0.0,1.4267463684082,4.0,17.8069496154785,0.0,0.0,0.0,1.30473780632019,14.8069496154785,0.0,0.0,0.0,0.0,480.79052734375,0.333333343267441,0.0,0.0,0.0,0.0,564.630737304688,0.0,5.90347480773926,0.0,0.0,375.508026123047,0.0,0.0,0.0,0.0,101.468994140625,0.0,0.0,0.0,0.0,0.436435788869858,0.0,0.333333343267441,0.0,0.344206035137177,0.0,0.0,0.0,0.499412149190903,0.0,0.0,0.0,5.57718801498413,0.0,0.377964466810226,2.95526051521301,0.0,0.400000005960464,0.0,2.30930733680725,0.0,0.0,0.0,0.0,1.30749583244324,0.0,0.0,0.0,0.0,0.681525647640228,0.0,0.0,0.0,0.0,0.0,0.59917026758194,0.0,0.0,0.0,0.0,0.0,6.125,0.0801858827471733,0.0,0.0,0.125988155603409,0.0,0.0,0.0,2.51999998092651,-0.0236332435160875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.00385585660114884,0.0,0.0,4.0,0.816496610641479,-0.00271514779888093,,0.0,0.0277777779847383,0.0,0.0,0.0,0.760079681873322,0.0,1.79999995231628,-0.0362370833754539,0.0629940778017044,1.13807117938995,0.0,0.0,58.0,0.0,0.0,,0.0,0.0,0.0,0.0,62.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,2.0,0.16666667163372,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,7.0,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0,0.0,5.98312759399414,0.0 +InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,0.0,10.0912427902222,0.0,2.0,1.0,3.06455016136169,10.6549472808838,1387.06994628906,40.4688911437988,2.0,0.0,0.288675129413605,7.34685468673706,0.0,29.422477722168,0.0,116.0,1533.22973632812,0.0,5.88321685791016,2.0,47.8993873596191,0.0,0.798869490623474,0.0,4.83872890472412,51.720890045166,1.0,0.0,0.144337564706802,0.0,1794.19519042969,3.20738816261292,0.0,0.0,0.0,0.0,2581.24340820312,2.10506391525269,54.5051040649414,0.577350258827209,0.0,2499.61938476562,0.0,6.0,0.0,0.0,2290.03930664062,0.0,0.0,0.0,0.0,2.1981954574585,0.0,6.86643552780151,0.0,2.45004916191101,0.0,0.0,1.69891178607941,2.89425873756409,0.0,0.0,0.0,14.7491464614868,0.0,2.20462489128113,7.7752423286438,0.288675129413605,0.5,0.0,7.30938148498535,0.0,0.283064633607864,0.0,0.0,3.63718104362488,0.0,0.0,0.0,0.0,2.43437957763672,0.0,0.0,0.0,0.0,0.0589255653321743,1.6330189704895,1.0,0.0,0.0,0.16666667163372,0.0,18.3402652740479,0.60327535867691,0.0,5.0,0.932654917240143,1.90365397930145,0.0,0.0,6.85714292526245,-0.366703718900681,0.528089702129364,1.78986060619354,0.0,0.0,0.0,0.0,0.0,0.090534895658493,7.28521108627319,0.0263523142784834,5.45943164825439,4.85551023483276,-0.00411596614867449,,2.07621812820435,0.0579439327120781,0.0,0.0,0.0,6.57274723052979,0.0,4.30839014053345,-0.0716839283704758,0.13613785803318,9.7881441116333,0.0,0.0,350.0,0.0,0.0,,0.0,1.0,0.0962250456213951,1.0,1031.0,0.0,0.0,,0.255448669195175,0.0,0.0,4.0,0.529612004756927,0.0,0.0,0.0,7.0,1.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,34.0,0.0,0.0,6.50159645080566,0.0,1.0,0.365148365497589,0.0,0.0,16.6543369293213,0.0 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,3.06066012382507,0.0,1.0,1.0,1.56066012382507,3.31066012382507,319.019989013672,15.0727415084839,0.0,0.0,0.353553384542465,1.0,0.0,8.61647796630859,0.0,28.0,346.570983886719,0.0,0.75,0.0,10.1179227828979,0.0,0.0,0.0,0.0,6.44227266311646,0.0,0.0,0.0,0.0,337.362945556641,0.0,0.0,0.0,0.0,0.0,381.983642578125,0.0,8.85521221160889,0.0,0.0,188.636016845703,0.0,2.0,0.0,0.0,102.967315673828,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,1.55622899532318,0.0,0.0,0.0,0.400891870260239,0.0,0.0,0.0,6.25521373748779,0.0,2.20710682868958,3.92310404777527,0.5,0.5,0.0,4.54182052612305,0.0,0.0,0.0,0.0,1.46155202388763,0.0,0.0,0.0,0.0,1.20267558097839,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.164992839097977,0.0,3.0,0.0,1.5,0.0,0.0,2.34375,-0.106648869812489,0.0,2.44948983192444,0.0,0.0,0.0,0.0,0.0,-0.0220172274857759,0.0,0.0,3.80735492706299,0.75,0.0825010687112808,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,6.0,-0.0363313965499401,0.0,0.25,0.0,0.0,38.0,0.0,0.0,,0.0,0.0,0.0,0.0,46.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,5.91421365737915,0.0 +InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,2.94337558746338,0.0,3.0,0.5,1.65470051765442,3.52072596549988,39.0499992370605,31.687198638916,0.0,0.0,0.288675129413605,1.73205077648163,0.0,12.5193958282471,0.0,30.0,353.738128662109,0.0,0.0,0.0,39.4321250915527,0.0,0.866025388240814,0.0,0.0,23.5919132232666,0.0,0.0,0.288675129413605,0.0,365.384185791016,0.0,0.5,0.0,0.0,0.0,425.074951171875,0.0,0.0,0.0,0.0,205.307388305664,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.19230616092682,0.0,0.0,0.0,0.376418590545654,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.37345790863037,0.0,1.90012776851654,2.5059130191803,0.420848786830902,0.333333343267441,0.0,3.28422093391418,0.0,0.222692251205444,0.0,0.0,0.878310084342957,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0841697603464127,0.0,1.0,0.0,0.0,0.0,0.0,7.0,0.341715097427368,0.0,0.0,0.0,0.0,0.0,0.0,1.85185182094574,-0.120417557656765,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.170003339648247,0.0,0.0,3.80735492706299,2.5980761051178,0.119563356041908,,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,2.66666674613953,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,,0.0,0.0,0.0,0.0,42.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.07735013961792,0.0 +InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,0.0,6.9135913848877,0.0,3.0,1.0,1.44280898571014,6.62033891677856,274.059997558594,40.4616661071777,1.0,0.0,0.0,5.00685262680054,0.0,22.1835803985596,0.0,72.0,930.577270507812,0.0,3.03159093856812,2.0,35.4774436950684,0.0,0.520220041275024,0.0,2.52105569839478,46.2324714660645,1.0,0.0,0.0,0.0,1047.67028808594,1.43489241600037,0.5,1.0,0.0,0.0,1391.07458496094,0.699505209922791,34.4479637145996,0.666666686534882,0.0,1304.79309082031,0.0,1.0,0.0,0.0,897.978942871094,0.0,1.0,0.0,0.0,1.36522090435028,0.0,5.79836463928223,0.0,1.24924266338348,0.0,0.0,0.0,1.73380899429321,0.0,0.0,0.0,9.89744091033936,0.0,0.720471560955048,5.08912324905396,0.0,0.5,0.0,4.01665639877319,0.0,0.167235270142555,0.0,0.0,2.64384078979492,0.0,0.0,0.0,0.0,1.41685914993286,0.0,0.0,0.0,0.0,0.0,1.00280737876892,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.518527984619141,0.0,1.0,0.445324182510376,0.0,0.0,0.0,5.36507940292358,-0.1745924949646,0.17229925096035,0.447213590145111,0.0,0.0,0.0,0.0,0.0,-0.222968310117722,2.00414514541626,0.0,4.90689039230347,3.19981026649475,0.179153695702553,,0.0,0.020833333954215,0.0,0.0,0.0,2.98479056358337,0.0,3.5,-0.00951710809022188,0.0793735086917877,4.72616195678711,0.0,0.0,181.0,0.0,0.0,,0.0,1.0,0.0,0.0,374.0,0.0,0.0,46.5299987792969,0.0555555559694767,0.0,0.0,4.0,0.205950379371643,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,21.0,0.0,0.0,6.03235626220703,0.0,0.0,0.0,0.0,0.0,11.5854215621948,0.0 +InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.0,10.2203464508057,0.0,0.0,1.0,1.25089049339294,9.08994293212891,876.059997558594,29.5519638061523,0.0,4.0,0.0,7.41226863861084,1.0,29.3695545196533,0.0,108.0,1149.76879882812,0.0,5.82879686355591,6.0,41.6260566711426,0.0,0.136082768440247,0.0,4.62664175033569,39.2444381713867,0.0,0.0,0.0,2.0,1334.36315917969,3.11371231079102,0.0,0.0,0.0,0.0,1803.46496582031,2.17678999900818,33.9027099609375,0.0,0.0,1728.79504394531,0.0,0.0,0.0,0.0,1592.57690429688,0.0,0.0,0.0,0.0,2.27472257614136,0.0,1.53261888027191,0.0,3.15866279602051,0.0,0.0,0.0,3.89306855201721,0.0,0.0,0.0,12.1555290222168,0.0,0.98254805803299,8.24893474578857,0.0,0.5,0.0,7.12454414367676,0.0,0.176776692271233,0.0,0.0,5.94784021377563,0.0,0.0,0.0,0.0,4.53839540481567,0.0,0.0,0.0,0.0,0.0,3.46967554092407,0.0,0.0,0.0,0.0,0.0,15.8790168762207,0.344862997531891,0.0,0.0,2.2895667552948,0.0,0.0,0.0,7.51300716400146,-0.186039105057716,1.40211200714111,0.0,0.0,0.0,0.0,0.0,0.0,0.0073405560106039,0.0,0.0298142395913601,5.39231729507446,2.58604741096497,0.00651648081839085,,0.0,0.0809346437454224,0.0,0.0,0.0,3.69925904273987,0.0,4.26035499572754,0.0237545687705278,0.144024193286896,5.05335521697998,0.0,0.0,346.0,0.0,0.0,,0.0,1.0,0.144337564706802,0.0,925.0,0.0,0.0,,0.268728733062744,0.0,0.0,2.0,0.321817278862,5.0,0.0,0.5,7.0,0.0,1.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.3924131393433,28.0,3.0,0.0,14.4207906723022,3.0,0.0,0.0,0.0,1.0,14.6564893722534,0.0 +InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,0.0,12.3750476837158,0.0,0.0,0.875,2.38108277320862,11.7762222290039,2266.03002929688,28.3234062194824,2.0,1.0,0.16666667163372,8.62395191192627,0.0,29.6604595184326,0.0,136.0,1597.27319335938,0.0,7.03526210784912,9.0,40.0991134643555,0.0,0.282117545604706,0.0,5.55336618423462,37.6530113220215,1.0,0.0,0.136082768440247,0.0,1850.11791992188,3.16624927520752,0.0,1.0,0.0,0.0,2330.04858398438,2.08709526062012,36.9851036071777,0.534522473812103,0.0,2140.37939453125,0.0,5.0,0.0,0.0,1986.35803222656,0.0,0.0,0.0,0.0,2.22246408462524,0.0,5.31624794006348,0.0,2.40153884887695,0.0,0.0,2.38249540328979,2.70212411880493,0.0,0.0,0.0,15.8600549697876,0.0,1.68096351623535,9.0121431350708,0.16666667163372,0.466666668653488,0.0,7.73906850814819,0.0,0.193447262048721,0.0,0.0,4.76929140090942,0.0,0.0,0.0,0.0,3.09532594680786,0.0,0.0,0.0,0.0,0.0962250456213951,2.11736416816711,1.0,0.0,0.0,0.200000002980232,0.0,20.7270412445068,0.432240605354309,0.0,4.0,0.959482610225677,1.62865054607391,0.0,0.16666667163372,9.0,-0.234025940299034,0.458404421806335,4.95191383361816,0.0,0.0,0.512891709804535,0.0,0.0,0.0472103096544743,6.24484920501709,0.407229274511337,5.70043992996216,3.77821469306946,-0.0472701750695705,,2.0,0.572006940841675,0.0,0.0,0.0,5.5912127494812,0.0,5.51770114898682,-0.0564643442630768,0.598720610141754,7.23982620239258,0.0,0.16666667163372,644.0,0.0,0.0,,0.547409534454346,2.0,0.496193736791611,1.0,1945.0,0.0,0.0,35.5299987792969,1.1257266998291,0.0,0.0,3.0,1.37706232070923,1.0,0.0,0.0,11.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,13.4274263381958,34.0,0.0,0.0,16.5227203369141,0.0,0.0,1.5474466085434,0.0,1.0,18.7338409423828,0.0 +InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.0,10.9692344665527,0.0,0.0,0.428571432828903,1.61520767211914,9.8835334777832,1994.05004882812,26.8723449707031,1.0,0.0,0.0,7.27757406234741,0.0,25.9925518035889,0.0,112.0,1420.81787109375,0.0,6.30724716186523,2.0,36.0953903198242,0.0,0.212690398097038,0.0,4.09960126876831,39.317195892334,1.0,0.0,0.0,0.0,1595.26159667969,3.33329963684082,0.92028933763504,1.0,0.0,0.0,2066.02978515625,1.81424129009247,45.3047866821289,0.970983564853668,0.0,2217.919921875,0.0,1.0,0.0,0.0,2230.19287109375,0.0,3.0,0.0,0.0,1.04144847393036,0.0,6.89726161956787,0.0,1.39559316635132,0.0,0.0,0.0,1.48693943023682,0.0,0.0,0.0,13.6243925094604,0.0,0.64108020067215,8.40971183776855,0.0,0.300000011920929,0.0,6.39900779724121,0.0,0.052069615572691,0.0,0.0,4.32777738571167,0.0,0.0,0.0,0.0,3.05996179580688,0.0,0.0,0.0,0.0,0.0,1.96998369693756,0.0,0.0,0.0,0.0,0.0,19.3263893127441,0.500658214092255,0.0,1.0,1.34899568557739,0.0,0.0,0.0,9.474609375,-0.199779167771339,0.786048769950867,1.95609426498413,0.0,0.0,0.0,0.0,0.0,0.0477639511227608,1.86484360694885,0.0,5.52356195449829,2.87188720703125,-0.183003574609756,,0.0,0.020833333954215,0.0,0.0,0.0,5.10298681259155,0.0,6.09418296813965,0.145582869648933,0.0437819585204124,6.22625827789307,0.0,0.0,392.0,0.0,0.0,,0.0,1.0,0.0,0.0,1150.0,0.0,0.0,,0.0555555559694767,0.0,0.0,4.0,0.182469829916954,0.0,0.0,0.0,14.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,12.6762380599976,35.0,0.0,0.0,19.0980911254883,0.0,0.0,0.0,0.0,8.0,16.8196258544922,0.0 +InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.0,6.91501474380493,0.0,0.0,1.0,0.469416111707687,5.54160308837891,659.02001953125,14.7199764251709,0.0,0.0,0.0,4.65166854858398,0.0,15.498556137085,0.0,68.0,878.76318359375,0.0,3.89639210700989,7.0,19.6647415161133,0.0,0.136082768440247,0.0,3.22507834434509,19.8585433959961,0.0,0.0,0.0,0.0,997.880737304688,1.9576632976532,0.0,0.0,0.0,0.0,1307.78039550781,1.31503546237946,15.664740562439,0.0,0.0,1254.86938476562,0.0,2.0,0.0,0.0,893.270324707031,0.0,0.0,0.0,0.0,0.559204041957855,0.0,2.38110160827637,0.0,0.819384932518005,0.0,0.0,0.0,0.943503081798553,0.0,0.0,0.0,8.03301525115967,0.0,0.227670907974243,4.83316898345947,0.0,0.5,0.0,3.24216079711914,0.0,0.0448895953595638,0.0,0.333333343267441,2.24942445755005,2.0,0.0,0.0,0.0,1.58639764785767,0.0,1.0,0.0,0.0,0.0,1.0926661491394,0.0,0.0,0.0,0.0,0.0,10.5155553817749,0.0984876975417137,0.0,0.0,0.547699630260468,0.0,0.0,0.0,5.18559551239014,-0.0397807098925114,0.304065406322479,0.0,0.0,0.0,0.0,0.0,0.0,-0.0408144816756248,0.0,0.0,4.80735492706299,1.38068211078644,0.0404287911951542,,0.0,0.0518340393900871,0.0,0.0,0.0,2.42886900901794,0.0,2.53439998626709,-0.00475095538422465,0.0697323083877563,3.37284302711487,0.0,0.0,181.0,0.0,0.0,,0.0,0.0,0.0,0.0,303.0,0.0,0.0,38.0499992370605,0.151374712586403,0.0,0.0,1.0,0.251375645399094,0.0,0.0,0.0,8.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,11.5796747207642,19.0,0.0,0.0,11.696270942688,0.0,0.0,0.0,0.0,2.0,9.80311870574951,0.0 +InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,4.7876935005188,0.0,0.0,1.0,0.61237245798111,4.13358497619629,439.010009765625,10.3599882125854,0.0,0.0,0.0,2.5294828414917,0.0,10.1661853790283,0.0,44.0,518.048767089844,0.0,2.08950853347778,5.0,12.3323707580566,0.0,0.0,0.0,1.45456779003143,9.16618537902832,0.0,0.0,0.0,0.0,547.326354980469,0.595522046089172,0.0,0.0,0.0,0.0,637.277465820312,0.319035589694977,7.33237028121948,0.0,0.0,488.340484619141,0.0,1.0,0.0,0.0,331.228759765625,0.0,0.0,0.0,0.0,0.321975260972977,0.0,0.5,0.0,0.439826399087906,0.0,0.0,0.0,0.377862244844437,0.0,0.0,0.0,6.24855852127075,0.0,0.353553384542465,3.58316898345947,0.0,0.5,0.0,2.66700649261475,0.0,0.0,0.0,0.0,1.40050220489502,0.0,0.0,0.0,0.0,0.985878348350525,0.0,1.0,0.0,0.0,0.0,0.564235091209412,0.0,0.0,0.0,0.0,0.0,8.10000038146973,0.0270457789301872,0.0,1.0,0.214650183916092,0.0,0.0,0.0,4.0,-0.00855315942317247,0.0977392047643661,1.46086823940277,0.0,0.0,0.0,0.0,0.0,-0.00479932874441147,1.15470051765442,0.0,4.32192802429199,0.642228543758392,-0.000158767070388421,,0.0,0.0320750139653683,0.0,0.0,0.0,1.04188847541809,0.0,3.11111116409302,-1.14627691800706e-05,0.0226804614067078,1.09341299533844,0.0,0.0,92.0,0.0,0.0,,0.0,0.0,0.0,0.0,126.0,0.0,0.0,26.0200004577637,0.102062076330185,0.0,0.0,1.0,0.0721687823534012,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,7.73231601715088,9.0,0.0,0.0,5.63817358016968,0.0,0.0,0.0,0.0,1.0,7.39734125137329,0.0 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,0.0,8.7538890838623,0.0,6.0,0.5,3.24059462547302,10.4098844528198,682.070007324219,66.0509872436523,1.0,0.0,0.363835453987122,11.3044548034668,0.0,36.3746070861816,0.0,146.0,2594.73486328125,0.0,10.4902906417847,0.0,83.6529998779297,0.0,2.95951294898987,0.0,9.641770362854,157.730728149414,0.0,0.0,1.05193185806274,0.0,3702.02880859375,8.33706760406494,0.0,0.0,0.0,0.0,7049.88916015625,6.49593925476074,121.165084838867,0.0,0.0,6667.2470703125,0.0,0.0,0.0,0.0,3439.91674804688,0.0,0.0,0.0,0.0,12.5450944900513,0.0,15.1073951721191,0.0,24.64528465271,0.0,0.0,14.2231502532959,45.2098960876465,0.0,0.0,0.0,13.8304109573364,0.0,3.49854326248169,8.82083415985107,0.431528240442276,0.333333343267441,0.0,10.5929927825928,0.0,3.65404272079468,0.0,0.0,11.8798761367798,0.0,0.0,0.0,0.0,10.7377500534058,0.0,0.0,0.0,0.0,1.40789258480072,9.60616397857666,4.0,0.0,0.0,0.0,0.0,10.6875,0.448498070240021,0.0,0.0,8.11858654022217,0.0,0.0,0.136082768440247,2.16659736633301,-0.0744523406028748,6.17511653900146,0.0,0.0,0.0,0.157134845852852,0.0,0.0,-0.0909023880958557,0.0,0.299524575471878,5.24792766571045,10.9981689453125,-0.0834334492683411,,0.0,1.60615527629852,0.0,0.0,0.0,21.5813236236572,0.0,0.556454539299011,0.00487554026767612,4.93665933609009,39.3119506835938,4.24264049530029,0.235702261328697,218.0,0.0,0.0,,0.272165536880493,0.0,0.332731068134308,0.0,487.0,0.0,0.0,,1.81926953792572,0.0,0.0,0.0,5.06830549240112,0.0,0.0,0.0,4.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,52.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.3259086608887,0.0 +InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,0.0,8.13022899627686,0.0,1.0,0.800000011920929,1.17394018173218,7.25200748443604,512.059997558594,33.5239028930664,1.0,0.0,0.0,5.79161071777344,0.0,25.1182308197021,0.0,86.0,1234.04528808594,0.0,5.0944881439209,3.0,39.7356758117676,0.0,0.275708943605423,0.0,3.79892492294312,39.1227722167969,2.0,0.0,0.0,0.0,1460.82434082031,2.49990367889404,0.200000002980232,1.0,1.0,0.0,2070.79956054688,1.55003225803375,42.0643920898438,0.63245552778244,0.0,1913.92236328125,0.0,3.0,0.0,0.0,1506.08862304688,0.0,0.0,0.0,0.0,1.37785613536835,0.0,4.42733764648438,0.0,2.3014349937439,0.0,0.0,0.0,2.72827172279358,0.0,0.0,0.0,10.6768608093262,0.0,0.646127700805664,6.26085758209229,0.0,0.444444447755814,0.0,4.74610614776611,0.0,0.135417431592941,0.0,0.0,3.47922301292419,0.0,0.0,0.0,0.0,2.80981612205505,0.0,0.0,0.0,0.0,0.0,1.77165150642395,0.0,0.0,0.0,0.0,0.0,13.4320983886719,0.54190582036972,0.0,1.0,1.07084047794342,0.0,0.0,0.0,5.76000022888184,-0.348370224237442,0.577621519565582,1.0628536939621,0.0,0.0,0.0,0.0,0.0,0.0919748544692993,0.900007307529449,0.0684653222560883,5.08746290206909,2.61252236366272,0.193586856126785,,0.0,0.174180537462234,0.0,0.0,0.0,4.58618640899658,0.0,2.87970614433289,-0.362901210784912,0.294904977083206,6.51299381256104,0.0,0.0,246.0,0.0,0.0,,0.0,2.0,0.0785674229264259,0.0,507.0,0.0,0.0,,0.303080826997757,0.0,0.0,3.0,0.564138054847717,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.9685697555542,25.0,0.0,0.0,8.82600879669189,0.0,1.0,0.0,0.0,2.0,12.4138488769531,0.0 +InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.0,8.30966281890869,0.0,0.0,0.800000011920929,1.03025674819946,7.51555156707764,884.030029296875,18.079963684082,0.0,0.0,0.0,5.46831512451172,0.0,19.9971122741699,0.0,90.0,1029.47119140625,0.0,4.745689868927,6.0,25.077075958252,0.0,0.0833333358168602,0.0,3.59728169441223,23.6618518829346,0.0,0.0,0.0,0.0,1191.54541015625,2.31022477149963,0.0,0.0,0.0,0.0,1461.779296875,1.42558884620667,20.6618518829346,0.0,0.0,1399.09167480469,0.0,1.0,0.0,0.0,1170.43383789062,0.0,0.0,0.0,0.0,0.669819056987762,0.0,3.92513632774353,0.0,0.824690282344818,0.0,0.0,0.0,0.910865664482117,0.0,0.0,0.0,9.85009288787842,0.0,0.481305956840515,5.98763275146484,0.0,0.444444447755814,0.0,4.52309703826904,0.0,0.0372678004205227,0.0,0.0,2.61090803146362,0.0,0.0,0.0,0.0,1.80428862571716,0.0,0.0,0.0,0.0,0.0,1.12569379806519,0.0,0.0,0.0,0.0,0.0,12.055401802063,0.17640732228756,0.0,1.0,0.595653831958771,0.0,0.0,0.288675129413605,5.32544374465942,-0.15854948759079,0.28460219502449,1.48600459098816,0.0,0.0,0.144337564706802,0.0,0.0,0.13900962471962,1.76976454257965,0.0,5.08746290206909,1.75726759433746,-0.0609380044043064,,0.0,0.120450302958488,0.0,0.0,0.0,2.83969283103943,0.0,3.26326751708984,-0.019825579598546,0.174161031842232,3.72367429733276,0.0,0.288675129413605,271.0,0.0,0.0,,0.16666667163372,0.0,0.0,0.0,539.0,0.0,0.0,,0.306186228990555,0.0,0.0,4.0,0.536210417747498,0.0,0.0,1.5,11.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,7.41127014160156,22.0,0.0,0.0,11.4511032104492,2.0,0.0,0.0,0.0,1.0,11.6649255752563,0.0 +InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0,6.09222412109375,0.0,1.0,0.75,1.0618349313736,5.59480619430542,328.040008544922,23.0361614227295,1.0,0.0,0.0,3.88818764686584,0.0,16.2801055908203,0.0,60.0,634.539489746094,0.0,2.57175087928772,4.0,23.6704959869385,0.0,0.235702261328697,0.0,1.87254202365875,21.7807807922363,1.0,0.0,0.0,0.0,691.6591796875,1.10182154178619,0.5,1.0,0.0,0.0,857.682006835938,0.553838074207306,16.8799991607666,0.666666686534882,0.0,733.721923828125,0.0,1.0,0.0,0.0,524.53466796875,0.0,1.0,0.0,0.0,0.550152063369751,0.0,2.40685200691223,0.0,0.541674971580505,0.0,0.0,0.0,0.525110840797424,0.0,0.0,0.0,7.78435516357422,0.0,0.427579373121262,4.12189674377441,0.0,0.428571432828903,0.0,2.99212765693665,0.0,0.0215165745466948,0.0,0.0,1.6918066740036,0.0,0.0,0.0,0.0,0.975118100643158,0.0,0.0,0.0,0.0,0.0,0.564120888710022,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.418786078691483,0.0,1.0,0.28332856297493,0.0,0.0,0.0,5.02422142028809,-0.169286638498306,0.0945765152573586,0.854574024677277,0.0,0.0,0.0,0.0,0.0,-0.1595179438591,1.70914804935455,0.0,4.70043992996216,1.92735350131989,0.129854261875153,,0.0,0.0277777779847383,0.0,0.0,0.0,1.82243645191193,0.0,3.70370364189148,0.0508269816637039,0.0428372696042061,2.34208154678345,0.0,0.0,144.0,0.0,0.0,,0.0,1.0,0.0,0.0,262.0,0.0,0.0,46.5299987792969,0.0833333358168602,0.0,0.0,2.0,0.142258897423744,0.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.53277564048767,15.0,0.0,0.0,6.28519821166992,0.0,0.0,0.0,0.0,0.0,9.84493541717529,0.0 +InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,0.0,11.7203464508057,0.0,0.0,1.0,1.22850155830383,10.1070346832275,1752.05004882812,27.3564777374268,0.0,0.0,0.0,8.34499740600586,0.0,28.2433586120605,0.0,120.0,1438.61669921875,0.0,6.37298536300659,8.0,37.5172233581543,0.0,0.201184466481209,0.0,5.10615491867065,36.5169448852539,1.0,0.0,0.0,1.0,1625.32775878906,3.22738575935364,0.0,0.0,0.0,0.0,2100.63500976562,2.10308742523193,28.5751724243164,0.0,0.0,2008.79077148438,0.0,7.0,0.333333343267441,0.0,1578.86352539062,0.0,0.0,0.0,0.0,1.15266513824463,0.0,1.28489828109741,0.0,1.40609633922577,0.0,0.0,0.0,1.45897471904755,0.0,0.0,0.0,13.696403503418,0.0,0.546148478984833,8.39325332641602,0.0,0.5,0.0,6.05024814605713,0.0,0.0529237762093544,0.0,0.0,4.38994264602661,0.0,0.0,0.0,0.0,2.9847207069397,0.0,0.0,0.0,0.0,0.0,2.08001637458801,0.0,0.0,0.0,0.0,0.0,18.7810649871826,0.450806021690369,0.0,0.0,1.14152884483337,0.0,0.0,0.0,9.62975788116455,-0.217925310134888,0.729446649551392,0.0,0.0,0.0,0.0,0.0,0.0,-0.0326111614704132,0.0,0.0,5.58496236801147,2.80429005622864,0.0744987949728966,,0.0,0.102622978389263,0.0,0.0,0.0,3.71874499320984,0.0,5.7619047164917,-0.119575202465057,0.0958543494343758,4.52124500274658,0.0,0.0,638.0,0.0,0.0,,0.0,1.0,0.0,0.0,1669.0,0.0,0.0,,0.268728733062744,0.0,0.0,3.0,0.297409504652023,1.0,0.0,0.0,10.0,0.0,0.0,0.0,0.63245552778244,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,21.8486289978027,33.0,0.0,0.0,13.3651676177979,1.0,2.0,0.0,0.0,7.0,16.777811050415,0.0 +InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,0.0,12.2027082443237,0.0,1.0,1.0,1.04676640033722,9.99111843109131,1801.06005859375,41.1094207763672,1.0,0.0,0.0,7.56434059143066,0.0,32.9799423217773,0.0,116.0,1639.22778320312,0.0,6.06066131591797,6.0,45.446174621582,0.0,0.136082768440247,0.0,4.75929832458496,42.7784309387207,1.0,0.0,0.0,0.0,1805.49987792969,3.21978902816772,0.0,0.0,1.0,0.0,2245.50170898438,2.07538032531738,44.2700233459473,0.5,0.0,2275.93237304688,0.0,3.0,0.0,0.0,2130.38012695312,0.0,0.0,0.0,0.0,0.696404218673706,0.0,4.30178546905518,0.0,0.911740660667419,0.0,0.0,0.0,1.05323600769043,0.0,0.0,0.0,15.9834108352661,0.0,0.446607679128647,10.0000715255737,0.0,0.5,0.0,7.13174057006836,0.0,0.0318100564181805,0.0,0.0,4.68397998809814,0.0,0.0,0.0,0.0,3.18412828445435,0.0,0.0,0.0,0.0,0.0,2.14270162582397,0.0,0.0,0.0,0.0,0.0,21.3017749786377,0.393479615449905,0.0,1.0,1.32538497447968,0.0,0.0,0.0,12.3984375,-0.24310989677906,0.808563590049744,1.97805309295654,0.0,0.0,0.0,0.0,0.0,0.0886669754981995,0.434940010309219,0.0,5.64385604858398,2.0790114402771,-0.0458165742456913,,0.0,0.0465087704360485,0.0,0.0,0.0,3.39598774909973,0.0,8.04432106018066,0.0357477962970734,0.0455132834613323,4.77781057357788,0.0,0.0,644.0,0.0,0.0,,0.0,1.0,0.0,0.0,1822.0,0.0,0.0,,0.170103460550308,0.0,0.0,4.0,0.214363172650337,0.0,0.0,1.0,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,15.3729782104492,32.0,0.0,0.0,13.3140439987183,2.0,0.0,0.0,0.0,7.0,17.9075660705566,0.0 +InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,0.0,11.9485082626343,0.0,0.0,1.0,2.37289905548096,11.2776899337769,1900.05004882812,27.6289024353027,1.0,0.0,0.288675129413605,8.82699012756348,1.0,29.1871910095215,0.0,130.0,1604.34558105469,0.0,6.71840381622314,11.0,41.5986442565918,0.0,0.719416081905365,0.0,5.1323390007019,40.8707847595215,0.0,0.0,0.16666667163372,0.0,1852.36877441406,3.39340925216675,0.0,0.0,0.0,0.0,2539.97802734375,2.38040494918823,39.761058807373,0.333333343267441,0.0,2439.39013671875,0.0,4.0,0.0,0.0,2279.09521484375,0.0,1.0,0.0,0.0,1.96185719966888,0.0,3.19322633743286,0.0,2.05021977424622,0.0,0.0,1.47473645210266,2.1923496723175,0.0,0.0,0.0,14.7026557922363,0.0,1.8027937412262,8.2930793762207,0.288675129413605,0.5,0.0,7.08517265319824,0.0,0.280706346035004,0.0,0.0,4.07301187515259,0.0,0.0,0.0,0.0,2.53562116622925,0.0,0.0,0.0,0.0,0.0745356008410454,1.64413237571716,1.0,0.0,0.0,0.0,0.0,19.7530860900879,0.413471311330795,0.0,3.0,0.87274032831192,1.5,0.0,0.0,8.79224395751953,-0.238401100039482,0.498892217874527,4.16700744628906,0.0,0.0,0.0,0.0,0.0,-0.037879217416048,3.229984998703,0.0298142395913601,5.64385604858398,4.35435676574707,0.105105601251125,,3.0,0.0770660489797592,0.0,0.0,0.0,5.71890115737915,0.0,5.25848817825317,-0.0294901002198458,0.0582319907844067,7.77762603759766,0.0,0.0,518.0,0.0,0.0,,0.0,0.0,0.144337564706802,1.0,1585.0,0.0,0.0,,0.268728733062744,0.0,0.0,3.0,0.273001730442047,0.0,0.0,0.5,11.0,0.0,2.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,13.929573059082,36.0,3.0,0.0,15.3481311798096,3.0,0.0,1.60162508487701,0.0,0.0,17.8635959625244,0.0 +InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0,7.39966535568237,0.0,3.0,0.75,2.35380864143372,7.7590389251709,385.070007324219,47.1749382019043,0.0,2.0,0.353553384542465,5.42431783676147,0.0,27.6350154876709,0.0,86.0,1417.59130859375,0.0,4.68657207489014,0.0,75.3890151977539,0.0,0.36982524394989,0.0,3.92355966567993,42.1041107177734,2.0,0.0,0.0,0.0,1673.32006835938,2.06961703300476,0.25,2.0,1.0,0.0,2364.078125,1.42892241477966,39.1493873596191,0.0,0.0,2060.90991210938,0.0,0.0,0.0,0.0,1696.76635742188,0.0,0.0,0.0,0.0,2.3341372013092,0.0,4.24264049530029,0.0,3.6075336933136,0.0,0.0,1.15470051765442,4.68471479415894,0.0,0.0,0.0,11.1137495040894,0.0,3.56898164749146,6.59340715408325,0.892755091190338,0.428571432828903,0.0,7.77732419967651,0.0,0.149249538779259,0.0,0.0,4.03246784210205,0.0,0.0,0.0,0.0,3.24216198921204,0.0,0.0,0.0,0.0,0.0,2.48183035850525,1.0,0.0,0.0,0.0,0.0,12.4567470550537,0.43500217795372,0.0,0.0,1.46552443504333,0.0,0.0,0.0,4.34911251068115,-0.228622242808342,0.995282053947449,0.0,0.0,0.0,0.0,0.0,0.0,0.0984530672430992,0.0,0.0372678004205227,5.0,3.06982517242432,-0.0228299684822559,,0.0,0.184332758188248,0.0,0.0,0.0,5.29395484924316,0.0,2.48828125,-0.199142158031464,0.278502225875854,8.15641498565674,0.0,0.0,183.0,0.0,0.0,,0.0,2.0,0.0641500279307365,0.0,405.0,0.0,0.0,62.6800003051758,0.347716152667999,0.0,0.0,0.0,0.615596115589142,2.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.96540641784668,24.0,0.0,0.0,6.87156677246094,0.0,1.0,0.730296730995178,0.0,2.0,11.9222850799561,0.0 +InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,0.0,14.55774974823,0.0,0.0,1.0,1.08861255645752,11.4758338928223,4906.06005859375,34.6468124389648,2.0,0.0,0.0,8.67444324493408,0.0,32.6567344665527,0.0,130.0,1491.71130371094,0.0,5.97578382492065,0.0,39.7595710754395,0.0,0.310875236988068,0.0,3.97343325614929,40.8611717224121,1.0,0.0,0.0,0.0,1560.8828125,2.51323699951172,1.18558597564697,1.0,0.0,0.0,1762.59350585938,1.58533012866974,34.5377655029297,2.21305155754089,0.0,1634.27465820312,0.0,3.0,0.0,0.0,1468.12524414062,0.0,3.0,0.0,0.0,0.792209148406982,0.0,4.32963848114014,0.0,0.89466255903244,0.0,0.0,0.0,0.784355700016022,0.0,0.0,0.0,19.1037082672119,0.0,0.434377789497375,12.3730545043945,0.0,0.5,0.0,8.80599689483643,0.0,0.0723477751016617,0.0,0.0,5.9690318107605,0.0,0.0,0.0,0.0,3.95050001144409,0.0,0.0,0.0,0.0,0.0,2.46282744407654,0.0,0.0,0.0,0.25,0.0,28.033332824707,0.743053436279297,0.0,1.0,1.52827513217926,0.0,0.0,0.0,18.5599994659424,-0.245461076498032,0.962372779846191,2.33638644218445,0.0,0.0,0.0,0.0,0.0,-0.271552234888077,0.244005858898163,0.0555555559694767,5.90689039230347,2.53502583503723,0.193350970745087,,0.0,0.0817654132843018,0.0,0.0,0.0,3.32755064964294,0.0,13.9171600341797,-0.0558077432215214,0.0768247172236443,3.77308320999146,0.0,0.0,1119.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,3915.0,0.0,0.0,,0.248005643486977,0.0,0.0,0.0,0.302175432443619,0.0,0.0,0.0,20.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.676248550415,34.0,0.0,0.0,9.97117710113525,0.0,0.0,0.0,0.0,18.0,22.0288867950439,0.0 +InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,8.11393165588379,0.0,8.0,0.5,2.80291223526001,8.97211360931396,370.079986572266,79.7020263671875,0.0,0.0,0.291666656732559,9.32112979888916,0.0,35.613899230957,0.0,114.0,2474.07348632812,0.0,7.34281063079834,0.0,79.8440246582031,0.0,2.54480147361755,0.0,5.83734703063965,159.398941040039,0.0,0.0,0.863365292549133,0.0,3269.501953125,4.10719728469849,0.0,0.0,0.0,0.0,5767.56982421875,2.28477692604065,124.881561279297,0.0,0.0,5729.45654296875,0.0,0.0,0.0,0.0,3299.20776367188,0.0,0.0,0.0,0.0,10.2446041107178,0.0,7.24288654327393,0.0,17.654426574707,0.0,0.0,9.23172378540039,29.7396392822266,0.0,0.0,0.0,14.5876550674438,0.0,2.99182367324829,8.35483455657959,0.324377715587616,0.333333343267441,0.0,9.29447555541992,0.0,2.90385413169861,0.0,0.0,9.79196166992188,0.0,0.0,0.0,0.0,7.46047782897949,0.0,0.0,0.0,0.0,1.03492033481598,5.9508228302002,3.0,0.0,0.0,0.0,0.0,13.0050001144409,0.342368513345718,0.0,0.0,4.23353624343872,0.0,0.0,0.0,3.17896270751953,-0.0140093760564923,2.29388308525085,0.0,0.0,0.0,0.0,0.0,0.0,-0.11138341575861,0.0,0.151484087109566,5.16992521286011,9.36445236206055,-0.0686454325914383,,0.0,0.810432255268097,0.0,0.0,0.0,16.4300899505615,0.0,0.998959422111511,-0.0426623672246933,2.47151970863342,27.4662532806396,2.38110160827637,0.0,192.0,0.0,0.0,,0.0,2.0,0.161900758743286,0.0,459.0,0.0,0.0,0.0,0.829890787601471,0.0,0.0,0.0,2.45943522453308,2.0,0.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,0.0,3.14734530448914,0.0,0.0,1.14471423625946,0.0,1.0,13.6712083816528,0.0 +InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,10.6690349578857,0.0,0.0,0.857142865657806,1.35191607475281,9.43705081939697,834.070007324219,31.5311241149902,1.0,0.0,0.0,8.02217483520508,0.0,31.8893566131592,0.0,114.0,1566.72192382812,0.0,6.36507511138916,8.0,43.9694328308105,0.0,0.27578341960907,0.0,5.01712369918823,42.4994506835938,1.0,0.0,0.0,0.0,1832.38647460938,3.36748886108398,0.111111111938953,0.0,0.0,0.0,2527.25659179688,2.63830661773682,37.6600074768066,0.471404522657394,1.0,2419.78637695312,0.0,0.0,0.0,0.0,2042.66235351562,0.0,1.0,0.0,0.0,1.18415141105652,0.0,4.70796251296997,0.0,1.49198150634766,0.0,0.0,0.0,1.64330863952637,0.0,0.0,0.0,12.0912628173828,0.0,0.592181324958801,7.04744338989258,0.0,0.461538463830948,0.0,5.18630313873291,0.0,0.0756660252809525,0.0,0.0,3.71425223350525,2.0,0.0,0.0,0.0,2.51526570320129,0.0,0.0,0.0,0.0,0.0,1.70208752155304,0.0,0.0,0.0,0.0,0.0,16.84375,0.507497489452362,0.0,1.0,0.977565109729767,0.0,0.0,0.0,7.71349859237671,-0.410773456096649,0.617451965808868,0.811975300312042,0.0,0.0,0.0,0.0,0.0,0.354556232690811,1.12478840351105,0.025000000372529,5.45943164825439,3.20671892166138,-0.335387676954269,,0.0,0.0961791276931763,0.0,0.0,0.0,4.80364608764648,0.0,4.11033010482788,0.237439975142479,0.112572222948074,6.30893564224243,0.0,0.0,461.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,1138.0,0.0,0.0,,0.374227613210678,0.0,0.0,3.0,0.465451836585999,0.0,0.0,1.5,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,9.22886180877686,32.0,2.0,0.0,12.3759098052979,2.0,0.0,0.0,0.0,0.0,15.5267333984375,0.0 +InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,2.0,5.0,0.0,0.0,0.444444447755814,2.30940103530884,24.0400009155273,26.601655960083,0.0,0.0,0.0,1.33333337306976,0.0,39.9024810791016,0.0,36.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.36656332015991,0.0,12.960000038147,10.8000001907349,0.0,0.0,0.0,28.9794406890869,0.0,0.0,0.0,0.0,38.8800010681152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,7.24486017227173,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,48.5999984741211,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.577350258827209,12.0,0.0,0.0,,1.66666662693024,0.0,0.0,0.0,6.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.30940103530884,0.0 +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.0,5.23638200759888,0.0,0.0,0.75,0.6910440325737,4.40548419952393,251.029998779297,13.3234071731567,1.0,0.0,0.0,3.509202003479,0.0,12.3283681869507,0.0,50.0,464.519683837891,0.0,2.18823194503784,4.0,16.1028366088867,0.0,0.117851130664349,0.0,1.62847018241882,15.3246440887451,1.0,0.0,0.0,0.0,506.556884765625,0.959815144538879,0.16666667163372,1.0,0.0,0.0,627.177734375,0.396574229001999,9.66045951843262,0.577350258827209,0.0,531.515747070312,0.0,0.0,0.0,0.0,294.945861816406,0.0,1.0,0.0,0.0,0.340111911296844,0.0,1.31037068367004,0.0,0.332247048616409,0.0,0.0,0.0,0.298439592123032,0.0,0.0,0.0,6.07311105728149,0.0,0.199535593390465,3.1114706993103,0.0,0.428571432828903,0.0,2.03845572471619,0.0,0.0138888889923692,0.0,0.0,1.28840231895447,0.0,0.0,0.0,0.0,0.715364038944244,0.0,0.0,0.0,0.0,0.0,0.431162893772125,0.0,0.0,0.0,0.0,0.0,9.09090900421143,0.350306838750839,0.0,1.0,0.156356409192085,0.0,0.0,0.0,4.13265323638916,-0.204879522323608,0.0575368292629719,0.894427180290222,0.0,0.0,0.0,0.0,0.0,0.0829976573586464,0.908560276031494,0.0,4.45943164825439,1.49750399589539,-0.0207001715898514,,0.0,0.0277777779847383,0.0,0.0,0.0,1.6887115240097,0.0,2.5,-0.0116915227845311,0.0263114888221025,1.85322630405426,0.0,0.0,113.0,0.0,0.0,,0.0,1.0,0.0,0.0,160.0,0.0,0.0,46.5299987792969,0.0833333358168602,0.0,0.0,2.0,0.131445854902267,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.30192732810974,13.0,0.0,0.0,7.06555128097534,0.0,0.0,0.0,0.0,0.0,8.26758480072021,0.0 +InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,9.45283699035645,0.0,3.0,1.0,1.75390350818634,8.24247455596924,776.080017089844,51.8865509033203,3.0,1.0,0.176776692271233,6.08982610702515,0.0,36.5924949645996,0.0,94.0,1112.42858886719,0.0,5.15679597854614,3.0,47.470386505127,0.0,0.164266422390938,0.0,3.31582164764404,53.6107788085938,1.0,0.0,0.0,0.0,1244.20227050781,2.15991997718811,0.0,1.0,0.0,1.0,1640.80187988281,1.08687102794647,64.8224487304688,1.5,0.0,1699.55114746094,0.0,4.0,0.0,0.0,1523.41186523438,0.0,0.0,0.0,0.0,1.1301417350769,0.0,3.14734530448914,0.0,1.66108536720276,0.0,0.0,0.0,1.78663325309753,0.0,0.0,0.0,13.4294443130493,0.0,0.666405558586121,7.35693740844727,0.0186432246118784,0.5,0.0,4.93237924575806,0.0,0.0642559081315994,0.0,0.0,3.21914744377136,0.0,0.0,0.0,0.0,2.32110929489136,0.0,0.0,0.0,0.0,0.0,1.30274033546448,0.0,0.0,0.0,1.5,0.0,18.0499992370605,0.647488594055176,0.0,2.0,0.725354433059692,0.16666667163372,0.0,0.0,8.44444465637207,-0.571414470672607,0.328407287597656,2.46101760864258,0.0,0.0,0.0,0.0,0.0,0.501962065696716,1.21331775188446,0.0,5.32192802429199,3.14252614974976,-0.215927466750145,,0.0,0.0240562614053488,0.0,0.0,0.0,5.32646226882935,0.0,5.37890625,-0.126915097236633,0.0665826052427292,6.23861980438232,0.0,0.0,300.0,0.0,0.0,,0.0,1.0,0.0,0.0,818.0,0.0,0.0,54.5699996948242,0.0680413842201233,0.0,0.0,3.0,0.175366476178169,1.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.54556488990784,29.0,0.0,0.0,8.86721420288086,0.0,0.0,0.0,0.0,2.0,15.1733617782593,0.0 +InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,9.5,0.0,12.0,0.5,5.0,12.25,214.119995117188,114.553039550781,0.0,0.0,0.75,15.0,0.0,49.4208488464355,0.0,172.0,4164.9453125,0.0,13.75,0.0,133.881103515625,0.0,6.40625,0.0,11.8125,318.319915771484,0.0,0.0,2.6875,0.0,6187.4697265625,9.125,0.0,0.0,0.0,0.0,12246.8056640625,6.140625,321.417358398438,0.0,0.0,13292.548828125,0.0,0.0,0.0,0.0,6848.66748046875,0.0,0.0,0.0,0.0,23.7589130401611,0.0,0.0,0.0,53.3493461608887,0.0,0.0,0.0,110.983833312988,0.0,0.0,0.0,18.6067218780518,0.0,5.75434112548828,10.3033609390259,0.888375282287598,0.333333343267441,0.0,13.6068620681763,0.0,8.13638210296631,0.0,0.0,17.2899150848389,0.0,0.0,0.0,0.0,15.9015398025513,0.0,0.0,0.0,0.0,3.53702473640442,13.7587175369263,10.0,0.0,0.0,0.0,0.0,14.3520708084106,0.602841317653656,0.0,0.0,10.7297611236572,0.0,0.0,0.0,2.33333325386047,0.102716021239758,7.26495933532715,0.0,0.0,0.0,0.125,0.0,0.0,-0.126361042261124,0.0,0.941946685314178,5.45943164825439,19.625,-0.694082379341125,,0.0,4.06130933761597,0.0,0.0,0.0,42.875,0.0,0.478709995746613,0.196705862879753,13.5892601013184,86.328125,25.576530456543,0.0,232.0,0.0,0.0,,0.125,0.0,0.875,0.0,680.0,0.0,0.0,0.0,3.5625,0.0,0.0,0.0,11.3125,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,78.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0 +InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.0,11.4191637039185,0.0,0.0,0.857142865657806,2.07172155380249,10.2508754730225,1473.09997558594,40.7304763793945,4.0,0.0,0.176776692271233,7.88268327713013,1.0,41.3741683959961,0.0,120.0,1197.07287597656,0.0,7.01139497756958,2.0,54.9052658081055,0.0,0.27578341960907,0.0,4.58843755722046,53.6489486694336,1.0,0.0,0.0,0.0,1376.685546875,3.51067733764648,0.0,1.0,0.0,1.0,1911.88684082031,2.48788237571716,55.4028015136719,0.689297556877136,0.0,1901.25756835938,0.0,10.0,0.0,0.0,1794.29345703125,1.0,0.0,0.0,0.0,2.02396011352539,0.0,4.08755731582642,0.0,3.00955057144165,0.0,0.0,0.0,2.58092617988586,0.0,0.0,0.0,15.7252883911133,0.0,1.30668449401855,10.1047048568726,0.111803397536278,0.461538463830948,0.0,7.55489158630371,0.0,0.0592101104557514,0.0,0.0,5.30771064758301,1.0,0.0,0.0,0.0,3.95600199699402,0.0,0.0,0.0,0.0,0.0,1.76022553443909,0.0,0.0,0.0,1.47470700740814,0.0,20.3136005401611,0.847825825214386,0.0,4.0,1.16221916675568,0.651808023452759,0.0,0.0,9.08734703063965,-0.593276083469391,0.631495594978333,3.82593703269958,0.0,0.0,0.0,0.0,0.0,0.409922629594803,3.81720590591431,0.0288675129413605,5.58496236801147,3.9933443069458,-0.496214866638184,,0.0,0.0557954795658588,0.0,0.0,0.0,6.89803838729858,0.0,5.25,0.368841022253036,0.086566798388958,8.11601543426514,0.0,0.0,479.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,1417.0,0.0,0.0,,0.259679704904556,0.0,0.0,3.0,0.4231236577034,0.0,0.0,0.333333343267441,2.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.69931519031525,36.0,5.0,0.0,6.61022710800171,5.0,0.0,0.0,0.0,3.0,17.7422771453857,0.0 +InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.0,12.3517036437988,0.0,1.0,1.0,2.3205931186676,11.2794151306152,1559.11999511719,45.5127906799316,2.0,0.0,0.20412415266037,8.16700267791748,0.0,41.0039138793945,1.0,128.0,1770.25183105469,0.0,7.1740927696228,4.0,52.375301361084,0.0,0.343443363904953,0.0,5.00403213500977,57.1450538635254,2.0,0.0,0.0833333358168602,0.0,2013.91296386719,3.33839631080627,0.944940805435181,0.0,0.0,0.0,2744.28588867188,2.00412178039551,58.1687660217285,1.04004192352295,0.0,2763.7626953125,0.0,4.0,0.0,0.0,2654.77221679688,0.0,1.0,0.0,0.0,1.30600559711456,0.0,4.09288930892944,0.0,1.75068759918213,0.0,0.0,0.0,1.84213149547577,0.0,0.0,0.0,15.3539524078369,0.0,0.78316992521286,8.92169284820557,0.0323152802884579,0.5,0.0,6.36542463302612,0.0,0.0960598140954971,0.0,0.0,4.01658630371094,0.0,0.0,0.0,0.0,2.71217250823975,0.0,0.0,0.0,0.0,0.00932861771434546,1.7058641910553,0.0,0.0,0.0,0.100000001490116,0.0,22.2908096313477,0.906078219413757,0.0,2.0,0.910924196243286,0.200000002980232,0.0,0.0,10.518627166748,-0.66508561372757,0.483398526906967,1.09624147415161,0.0,0.0,0.0,0.0,0.0,0.498800784349442,2.71335864067078,0.0,5.70043992996216,3.77863430976868,-0.676393926143646,,0.0,0.0486111119389534,0.0,0.0,0.0,6.91750574111938,0.0,6.84297513961792,0.785147368907928,0.07408207654953,8.64907073974609,0.0,0.0,571.0,0.0,0.0,,0.0,2.0,0.0,0.0,1797.0,0.0,0.0,,0.151374712586403,0.0,0.0,2.0,0.264858663082123,0.0,0.0,3.63872194290161,6.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.75777912139893,38.0,0.0,0.0,7.11354064941406,0.0,0.0,0.0,0.0,2.0,19.1564903259277,0.0 +InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,0.0,9.79074764251709,0.0,0.0,0.800000011920929,2.14877486228943,9.3929386138916,1344.05004882812,24.0433826446533,1.0,0.0,0.117851130664349,8.000657081604,0.0,23.9931087493896,0.0,110.0,1404.41857910156,0.0,5.70330286026001,3.0,36.6813087463379,0.0,1.05398595333099,0.0,4.36689805984497,40.5396842956543,2.0,0.0,0.201184466481209,0.0,1663.48034667969,3.1152229309082,0.142857149243355,3.0,0.0,0.0,2435.11645507812,2.08949446678162,35.3183097839355,0.534522473812103,0.0,2433.14965820312,0.0,4.0,0.0,0.0,2037.5263671875,0.0,0.0,0.0,0.0,2.62235641479492,0.0,7.53310680389404,0.0,2.48522448539734,0.0,0.0,2.80685067176819,2.54020881652832,0.0,0.0,0.0,12.9813594818115,0.0,1.22873520851135,6.89924383163452,0.0721687823534012,0.444444447755814,0.0,5.78823328018188,0.0,0.47219306230545,0.0,0.0,4.02589321136475,0.0,0.0,0.0,0.0,2.20586681365967,0.0,0.0,0.0,0.0,0.0853449404239655,1.43291473388672,1.0,0.0,0.0,0.0,0.0,17.3553714752197,0.529712378978729,0.0,5.0,0.846795797348022,1.75257921218872,0.0,0.0,6.62993574142456,-0.317657738924026,0.478606551885605,3.01406526565552,0.0,0.0,0.0,0.0,0.0,0.11595407128334,8.76936721801758,0.0279508493840694,5.39231729507446,5.61083364486694,-0.052945215255022,,1.79435408115387,0.0935308560729027,0.0,0.0,0.0,7.51879787445068,0.0,3.34710741043091,-0.134405866265297,0.157329797744751,9.59394645690918,0.0,0.0,304.0,0.0,0.0,,0.0,3.0,0.0833333358168602,0.0,869.0,0.0,0.0,,0.330933094024658,0.0,0.0,3.0,0.608193516731262,0.0,0.0,0.5,3.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,1.65096366405487,36.0,0.0,0.0,8.07365989685059,0.0,0.0,0.608220219612122,0.0,0.0,15.7840929031372,0.0 +InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.0,9.97941780090332,0.0,2.0,1.0,1.66637456417084,8.96933937072754,876.049987792969,38.7489128112793,1.0,0.0,0.0962250456213951,7.57453918457031,0.0,27.2318420410156,0.0,106.0,1450.49975585938,0.0,5.64626455307007,8.0,41.5739707946777,0.0,0.733301997184753,0.0,4.34582042694092,47.3447151184082,1.0,0.0,0.164266422390938,0.0,1688.53015136719,2.89583516120911,0.333333343267441,1.0,0.0,0.0,2362.88891601562,1.83991479873657,41.5527610778809,0.816496610641479,0.0,2526.18823242188,0.0,2.0,0.0,0.0,2229.13525390625,0.0,1.0,0.0,0.0,1.5047060251236,0.0,2.78208088874817,0.0,1.81020605564117,0.0,0.0,2.87174582481384,2.07993912696838,0.0,0.0,0.0,12.8574056625366,0.0,0.816502928733826,7.1542649269104,0.0279508493840694,0.5,0.0,5.31753778457642,0.0,0.145252838730812,0.0,0.0,3.59878826141357,0.0,0.0,0.0,0.0,2.27206492424011,0.0,0.0,0.0,0.0,0.0232923738658428,1.59427058696747,1.0,0.0,0.0,0.0,0.0,17.3553714752197,0.443100184202194,0.0,1.0,0.945567429065704,0.0,0.0,0.0,7.51300716400146,-0.200362741947174,0.489224970340729,1.70922160148621,0.0,0.0,0.0,0.0,0.0,-0.0621210336685181,0.91774445772171,0.0,5.39231729507446,4.3791937828064,0.107853390276432,,0.25,0.0555555559694767,0.0,0.0,0.0,6.63413238525391,0.0,3.85484838485718,0.00990252196788788,0.0907718539237976,9.03979682922363,0.0,0.0,320.0,0.0,0.0,,0.0,1.0,0.0,0.0,876.0,0.0,0.0,46.5299987792969,0.16666667163372,0.0,0.0,4.0,0.25,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,9.93192005157471,35.0,0.0,0.0,15.5791988372803,0.0,0.0,3.59239459037781,0.0,1.0,15.4578189849854,0.0 +InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.0,6.8284273147583,0.0,0.0,1.0,2.48743677139282,6.72487354278564,1015.05999755859,40.5826110839844,2.0,0.0,0.530330061912537,3.41421365737915,0.0,36.3139381408691,0.0,66.0,1156.08557128906,0.0,2.62760186195374,0.0,52.6656303405762,0.0,0.0,0.0,1.15533006191254,36.389705657959,0.0,0.0,0.0,0.0,1234.228515625,1.03033006191254,0.0,0.0,2.0,1.0,1508.74377441406,0.353553384542465,41.1720733642578,0.0,0.0,1294.44665527344,0.0,7.0,0.0,0.0,1126.73022460938,1.0,0.0,0.0,0.0,4.59107398986816,0.0,0.0,0.0,7.70150947570801,0.0,0.0,0.0,7.24458932876587,0.0,0.0,0.0,13.4536924362183,0.0,4.52800750732422,10.2177677154541,0.947782635688782,0.5,0.0,12.2639818191528,0.0,0.0,0.0,0.0,8.61229228973389,0.0,0.0,0.0,0.0,8.20345878601074,0.0,0.0,0.0,0.0,0.0,5.30291700363159,1.0,0.0,0.0,0.5,0.0,15.0,0.323013633489609,0.0,5.0,5.70128536224365,1.94994282722473,0.0,0.0,6.55401659011841,-0.255111306905746,1.64316761493683,3.59944701194763,0.0,0.0,0.0,0.0,0.0,0.203384175896645,0.0,0.0,4.90689039230347,2.18566012382507,-0.193389430642128,,2.29578280448914,0.0,0.0,0.0,0.0,3.0909903049469,0.0,7.875,0.121190220117569,0.0,2.10485434532166,0.0,0.0,176.0,0.0,0.0,,0.0,0.0,0.0,0.0,412.0,0.0,0.0,110.959999084473,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.75,16.0,0.0,0.0,0.0,0.0,0.0,0.721124768257141,0.0,3.0,11.9497470855713,0.0 +InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,2.64273452758789,0.0,0.0,0.5,0.666666686534882,2.48803377151489,91.0199966430664,7.54893827438354,0.0,0.0,0.0,1.33333337306976,0.0,5.66418409347534,0.0,22.0,171.350662231445,0.0,0.0,0.0,7.43865299224854,0.0,0.333333343267441,0.0,0.0,5.32836771011353,1.0,0.0,0.0,0.0,160.023239135742,0.0,0.5,2.0,0.0,0.0,163.172256469727,0.0,0.0,0.0,0.0,87.1754302978516,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.229144126176834,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.56256866455078,1.0,0.222420245409012,1.53128433227539,0.0,0.333333343267441,0.0,1.08548259735107,0.0,0.0322748608887196,0.0,0.0,0.36509120464325,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.19309838116169,0.0,1.0,0.0,0.5,0.0,0.0,2.22222232818604,-0.112960740923882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0317592620849609,2.82842707633972,0.0,3.58496260643005,1.33333337306976,-0.015347714535892,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,,0.0,2.0,0.0,0.0,29.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.154700756073,0.0 +InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0,3.62589764595032,0.0,0.0,0.666666686534882,0.816496610641479,3.3650438785553,65.0400009155273,11.0978765487671,0.0,2.0,0.0,1.32136726379395,0.0,8.32836818695068,0.0,30.0,203.990234375,0.0,0.666666686534882,0.0,10.8773059844971,0.0,0.0,0.0,0.666666686534882,6.32836771011353,2.0,0.0,0.0,0.0,198.161087036133,0.0,1.62865054607391,2.0,0.0,0.0,200.573196411133,0.0,5.32836771011353,0.0,0.0,130.272674560547,0.0,0.0,0.0,0.0,86.5368957519531,0.0,2.0,0.0,0.0,0.0608580633997917,0.0,0.333333343267441,0.0,0.0304290316998959,0.0,0.0,0.0,0.0260308757424355,0.0,0.0,0.0,3.86562442779541,0.0,0.105409257113934,1.76614546775818,0.0,0.400000005960464,0.0,1.00980865955353,0.0,0.0,0.0,0.0,0.368487298488617,0.0,0.0,0.0,0.0,0.142576977610588,0.0,0.0,0.0,0.0,0.0,0.0609845854341984,0.0,0.0,0.0,0.0,0.0,8.0,0.396464765071869,0.0,0.0,0.0,0.0,0.0,0.0,3.9375,-0.204484328627586,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0623617954552174,0.0,0.0,4.0,0.577350258827209,0.0431462079286575,,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,7.19999980926514,-0.2605941593647,0.0,0.666666686534882,0.0,0.0,56.0,0.0,0.0,,0.0,2.0,0.0,0.0,74.0,0.0,0.0,74.5999984741211,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0,0.0,2.82842707633972,0.0,0.0,0.0,0.0,0.0,6.56891393661499,0.0 +InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,0.0,8.63147068023682,0.0,0.0,0.833333313465118,1.33502495288849,7.16333723068237,1063.06005859375,43.5826110839844,2.0,0.0,0.176776692271233,5.31258821487427,0.0,40.3139381408691,0.0,82.0,1331.44104003906,0.0,4.07701110839844,4.0,50.8699684143066,0.0,0.0,0.0,2.94942378997803,44.6661911010742,0.0,0.0,0.0,0.0,1455.31396484375,1.71968936920166,0.0,0.0,2.0,1.0,1818.92041015625,1.14501130580902,42.0873527526855,0.0,0.0,1769.24841308594,0.0,4.0,0.0,0.0,1576.5751953125,1.0,0.0,0.0,0.0,3.61812400817871,0.0,0.333333343267441,0.0,5.33788919448853,0.0,0.0,0.0,5.1699104309082,0.0,0.0,0.0,14.2630929946899,0.0,2.46305584907532,11.3133029937744,0.335410207509995,0.454545468091965,0.0,10.6986331939697,0.0,0.0,0.0,0.0,8.20161628723145,0.0,0.0,0.0,0.0,6.32731533050537,0.0,0.0,0.0,0.0,0.0,4.08583784103394,0.0,0.0,0.0,0.5,0.0,16.0555553436279,0.316431999206543,0.0,3.0,1.85509049892426,0.327308803796768,0.0,0.0,8.22684288024902,-0.238738998770714,1.38113188743591,4.34633207321167,0.0,0.0,0.0,0.0,0.0,0.182873353362083,1.13695240020752,0.0,5.16992521286011,2.23138046264648,-0.125951439142227,,0.0,0.0277777779847383,0.0,0.0,0.0,3.50030946731567,0.0,5.68047332763672,-0.0284344311803579,0.0453609228134155,3.84435725212097,0.0,0.0,293.0,0.0,0.0,,0.0,0.0,0.0,0.0,666.0,0.0,0.0,110.959999084473,0.0833333358168602,0.0,0.0,2.0,0.117851130664349,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.62605857849121,23.0,0.0,0.0,5.48213529586792,0.0,0.0,0.0,0.0,3.0,13.4328746795654,0.0 +InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,6.09222412109375,0.0,1.0,1.0,1.0618349313736,5.5829005241394,420.040008544922,22.2071990966797,0.0,0.0,0.0,3.97861790657043,0.0,16.1147556304932,0.0,60.0,706.278747558594,0.0,2.36276650428772,4.0,22.7027645111084,0.0,0.235702261328697,0.0,2.03083920478821,20.730676651001,1.0,0.0,0.0,0.0,765.173095703125,1.00364136695862,0.0,0.0,0.0,0.0,946.469360351562,0.59160703420639,13.1144771575928,0.0,0.0,801.541137695312,0.0,0.0,0.0,0.0,540.240295410156,0.0,0.0,0.0,0.0,0.673308968544006,0.0,0.965489387512207,0.0,0.459647655487061,0.0,0.0,0.0,0.55603301525116,0.0,0.0,0.0,8.29875659942627,0.0,0.541565895080566,4.21047210693359,0.0,0.5,0.0,3.26790857315063,0.0,0.0456435456871986,0.0,0.0,1.75364923477173,0.0,0.0,0.0,0.0,0.89448881149292,0.0,0.0,0.0,0.0,0.0,0.660433828830719,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.284462541341782,0.0,2.0,0.272253513336182,0.5,0.0,0.0,5.02422142028809,-0.240545764565468,0.112152680754662,1.46059346199036,0.0,0.0,0.0,0.0,0.0,0.208984345197678,1.56827390193939,0.0,4.70043992996216,1.99129748344421,-0.110226586461067,,0.0,0.0277777779847383,0.0,0.0,0.0,1.60202610492706,0.0,3.70370364189148,-0.0174932423979044,0.0453859269618988,2.31512570381165,0.0,0.0,157.0,0.0,0.0,,0.0,1.0,0.0,0.0,268.0,0.0,0.0,32.3400001525879,0.0833333358168602,0.0,0.0,2.0,0.142258897423744,0.0,0.0,0.0,6.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,15.0,0.0,0.0,6.29469060897827,0.0,1.0,0.0,0.0,0.0,9.84493541717529,0.0 +InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.0,6.70270872116089,0.0,0.0,1.0,1.0157356262207,6.04317855834961,547.059997558594,16.1599273681641,0.0,0.0,0.0,4.41835975646973,0.0,16.4956665039062,0.0,72.0,766.474060058594,0.0,3.76251220703125,0.0,20.9632377624512,0.0,0.19245009124279,0.0,2.16770505905151,21.6589641571045,0.0,1.0,0.0,0.0,889.276672363281,1.62332665920258,0.0,1.0,0.0,0.0,1091.3017578125,0.850607395172119,21.0708179473877,0.0,0.0,1053.43530273438,0.0,1.0,0.0,0.0,800.268310546875,0.0,0.0,1.0,0.0,0.62560361623764,0.0,4.38093566894531,0.0,0.734743475914001,0.0,0.0,0.0,0.678908050060272,0.0,0.0,0.0,7.6180419921875,0.0,0.436728298664093,4.55460119247437,0.0,0.5,0.75,3.52444648742676,0.0,0.0448895953595638,0.0,2.50906777381897,1.93553447723389,0.0,0.0,0.0,0.0,1.18822312355042,0.0,1.0,0.0,0.0,0.0,0.659703195095062,0.0,0.0,0.0,0.0,0.0,10.5155553817749,0.36295560002327,0.0,0.0,0.368951231241226,0.0,0.0,0.288675129413605,4.24489784240723,-0.150970920920372,0.188490182161331,0.0,0.0,0.0,0.129099443554878,0.0,0.0,0.119083762168884,0.0,0.0,4.80735492706299,1.94976723194122,-0.367018163204193,,0.0,0.0853830575942993,0.0,0.0,0.0,3.41397762298584,0.0,2.53439998626709,0.246673852205276,0.0930871739983559,3.68028807640076,0.0,0.288675129413605,178.0,0.0,1.0,,0.20412415266037,2.0,0.0,0.0,306.0,1.0,0.0,,0.222222223877907,0.0,0.0,0.0,0.344829142093658,0.0,0.0,1.5,3.0,2.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.819827675819397,19.0,0.0,0.0,4.89979791641235,0.0,0.0,0.0,0.0,1.0,10.1293916702271,0.0 +InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,0.0,12.0736045837402,0.0,0.0,1.0,3.12221479415894,11.9942655563354,1286.09997558594,41.9068870544434,1.0,0.0,0.288675129413605,8.43130302429199,0.0,34.9095115661621,0.0,134.0,1719.99279785156,0.0,7.12264728546143,0.0,56.8059005737305,0.0,0.799125611782074,0.0,6.00067853927612,55.9631538391113,1.0,0.0,0.117851130664349,5.0,2068.10717773438,4.83287715911865,0.0,2.0,1.0,0.0,3010.11791992188,3.38229084014893,73.9738082885742,0.5,0.0,3274.50659179688,0.0,6.0,0.0,0.0,3583.97631835938,0.0,0.0,0.0,0.0,1.70890617370605,0.0,15.1628198623657,0.0,2.67664432525635,0.0,0.0,2.9691801071167,3.63026452064514,0.0,0.0,0.0,15.1015119552612,0.0,1.09606504440308,8.74050235748291,0.0134987309575081,0.5,0.0,7.08116912841797,0.0,0.152135610580444,0.0,0.0,4.59855556488037,0.0,0.0,0.0,0.0,3.59945678710938,0.0,0.0,0.0,0.0,0.00301840808242559,2.37747883796692,1.0,0.0,0.0,0.0,0.0,22.2908096313477,0.939198076725006,0.0,3.0,1.67750775814056,0.650697648525238,0.0,0.0,9.0,-0.488488465547562,1.01265168190002,1.71158242225647,0.0,0.0,0.0,0.0,0.0,0.00254835211671889,6.76752805709839,0.136930644512177,5.70043992996216,5.07971811294556,0.168012768030167,,0.474957138299942,0.0824407413601875,0.0,0.0,0.0,8.1603889465332,0.0,5.09342575073242,-0.174929603934288,0.107379287481308,13.446964263916,0.0,0.0,346.0,0.0,0.0,,0.0,2.0,0.144337564706802,0.0,1409.0,0.0,0.0,,0.128694251179695,0.0,0.0,5.0,0.229547947645187,0.0,0.0,0.25,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,1.02598559856415,43.0,0.0,0.0,7.61990022659302,1.0,0.0,0.646330416202545,0.0,3.0,19.6459007263184,0.0 +InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,0.0,11.7849292755127,0.0,2.0,0.833333313465118,4.2318811416626,12.725323677063,311.140014648438,58.7799453735352,0.0,0.0,0.577350258827209,9.2153377532959,1.0,41.481071472168,0.0,140.0,1707.32885742188,0.0,7.24351835250854,2.0,77.2592468261719,0.0,1.38933706283569,0.0,5.92833662033081,77.9726333618164,1.0,1.0,0.311004221439362,6.0,2076.267578125,3.58386874198914,0.0,0.0,0.0,0.0,3100.08569335938,2.62852501869202,86.0867233276367,0.0,1.0,3258.55444335938,0.0,2.0,0.0,0.0,3065.34545898438,0.0,0.0,1.0,0.0,2.09397912025452,0.0,8.22002506256104,0.0,2.89259958267212,0.0,0.0,3.49456715583801,3.39252376556396,0.0,0.0,0.0,13.8846235275269,0.0,1.18084812164307,7.526695728302,0.0369084998965263,0.454545468091965,0.200000002980232,6.19333171844482,0.0,0.24811577796936,0.0,0.666666686534882,4.18052768707275,0.0,0.0,0.70710676908493,0.0,2.97025775909424,0.0,1.0,0.0,0.0,0.00927807576954365,1.78605651855469,2.0,0.0,0.0,0.0,0.0,22.2908096313477,0.987892389297485,0.0,0.0,0.97088211774826,0.0,0.0,0.0,7.78799343109131,-0.355285614728928,0.554796636104584,0.0,0.0,0.0,0.0,0.0,0.0,-0.115661896765232,0.0,0.025000000372529,5.70043992996216,7.09564399719238,0.179649606347084,,0.0,0.0819448381662369,0.0,0.0,0.0,9.99456119537354,0.0,4.54321002960205,-0.429340958595276,0.159635290503502,15.3726072311401,0.111111111938953,0.0,455.0,0.0,1.0,,0.0,0.0,0.0785674229264259,0.0,1575.0,0.0,0.0,,0.280400365591049,0.0,0.0,7.0,0.583555698394775,0.0,0.0,0.0,7.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.721124768257141,46.0,2.0,0.0,7.67534255981445,2.0,0.0,1.39717316627502,0.0,0.0,20.0245800018311,0.0 +InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,0.0,8.84155368804932,0.0,2.0,0.800000011920929,2.36467933654785,8.77575302124023,558.070007324219,40.0660972595215,0.0,0.0,0.288675129413605,6.89256525039673,0.0,26.4794769287109,0.0,100.0,1161.53796386719,0.0,5.16132640838623,4.0,43.6569976806641,0.0,0.786957681179047,0.0,3.91432476043701,48.1667518615723,1.0,0.0,0.144337564706802,3.0,1371.25012207031,2.56596803665161,0.0,1.0,0.0,0.0,1948.89733886719,1.73054313659668,43.877857208252,0.0,0.0,1829.86791992188,0.0,3.0,0.0,0.0,1454.82495117188,0.0,0.0,0.0,0.0,1.81168293952942,0.0,4.11402320861816,0.0,2.30941414833069,0.0,0.0,1.42066359519958,2.41049361228943,0.0,0.0,0.0,11.1354570388794,0.0,0.779419720172882,6.50082206726074,0.0134987309575081,0.444444447755814,0.0,5.09187793731689,0.0,0.209694892168045,0.0,0.0,3.95567321777344,0.0,0.0,0.0,0.0,2.63085842132568,0.0,0.0,0.0,0.0,0.00449957698583603,1.58332753181458,1.0,0.0,0.0,0.0,0.0,15.3900003433228,0.555307865142822,0.0,0.0,0.923632979393005,0.0,0.0,0.0,5.78000020980835,-0.286066353321075,0.499780982732773,0.0,0.0,0.0,0.0,0.0,0.0,0.052685309201479,0.0,0.0527046285569668,5.24792766571045,4.40923833847046,-0.0407080724835396,,0.0,0.172675892710686,0.0,0.0,0.0,5.98170328140259,0.0,3.19113564491272,-0.103420272469521,0.240140870213509,7.72555923461914,0.0,0.0,276.0,0.0,0.0,,0.0,1.0,0.0785674229264259,0.0,684.0,0.0,0.0,,0.341384649276733,0.0,0.0,2.0,0.521960139274597,0.0,0.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,5.15518665313721,30.0,0.0,0.0,11.1995935440063,0.0,1.0,1.74020218849182,0.0,2.0,14.2067422866821,0.0 +InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,5.61099052429199,0.0,0.0,0.666666686534882,1.54011297225952,5.72479391098022,192.050003051758,20.8111476898193,0.0,0.0,0.20412415266037,4.40215826034546,0.0,22.3943252563477,1.0,66.0,851.110656738281,0.0,3.94350004196167,4.0,28.7728691101074,0.0,0.428855359554291,0.0,2.81080460548401,26.8850765228271,2.0,0.0,0.0833333358168602,0.0,1011.07263183594,1.36740863323212,0.944940805435181,1.0,0.0,0.0,1511.94177246094,0.844240128993988,17.5436458587646,0.0,0.0,1207.29064941406,0.0,0.0,0.0,0.0,650.422912597656,0.0,1.0,0.0,0.0,1.03281950950623,0.0,2.38110160827637,0.0,1.45228886604309,0.0,0.0,0.0,1.43801152706146,0.0,0.0,0.0,6.38743495941162,0.0,0.542526960372925,4.05389451980591,0.0323152802884579,0.400000005960464,0.0,3.26986527442932,0.0,0.11712346971035,0.0,0.0,2.35721158981323,0.0,0.0,0.0,0.0,1.71350407600403,0.0,0.0,0.0,0.0,0.00932861771434546,0.994844377040863,0.0,0.0,0.0,0.0,0.0,8.59171581268311,0.269098788499832,0.0,0.0,0.430215120315552,0.0,0.0,0.0,2.75,-0.138203322887421,0.219275966286659,0.0,0.0,0.0,0.0,0.0,0.0,0.133370444178581,0.0,0.048472922295332,4.58496236801147,2.80213809013367,-0.192316696047783,,0.0,0.145005211234093,0.0,0.0,0.0,4.93283939361572,0.0,1.33136093616486,0.0630336999893188,0.182958841323853,6.51542568206787,0.0,0.0,105.0,0.0,0.0,,0.0,1.0,0.0680413842201233,0.0,170.0,0.0,0.0,71.620002746582,0.383682519197464,0.0,0.0,2.0,0.684640526771545,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,3.96540641784668,18.0,0.0,0.0,5.55315780639648,0.0,0.0,0.0,0.0,0.0,8.76758480072021,0.0 +InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,8.8760290145874,0.0,5.0,1.0,2.37293410301208,8.93171310424805,499.049987792969,57.5637664794922,0.0,0.0,0.288675129413605,6.13676261901855,0.0,29.7586860656738,0.0,98.0,1673.93530273438,0.0,5.08907318115234,8.0,65.800422668457,0.0,0.38490018248558,0.0,4.08747339248657,47.5173721313477,0.0,0.0,0.0962250456213951,0.0,1946.03723144531,2.3177433013916,0.0,0.0,0.0,0.0,2693.67822265625,1.95164883136749,55.3243217468262,0.0,0.0,2666.55395507812,0.0,1.0,0.0,0.0,2458.00244140625,0.0,0.0,0.0,0.0,2.37673115730286,0.0,3.34162521362305,0.0,3.64608716964722,0.0,0.0,1.99053585529327,4.33341360092163,0.0,0.0,0.0,13.3656196594238,0.0,2.48497605323792,7.34349346160889,0.420848786830902,0.5,0.0,7.31953859329224,0.0,0.326477825641632,0.0,0.0,3.8926100730896,0.0,0.0,0.0,0.0,2.88878059387207,0.0,0.0,0.0,0.0,0.105212196707726,1.95020616054535,1.0,0.0,0.0,0.0,0.0,15.3900003433228,0.199437260627747,0.0,0.0,1.02205514907837,0.0,0.0,0.0,6.18549346923828,-0.103399187326431,0.878574252128601,0.0,0.0,0.0,0.0,0.0,0.0,0.00970741640776396,0.0,0.0,5.24792766571045,3.20785856246948,0.00439169351011515,,0.0,0.0555555559694767,0.0,0.0,0.0,5.42788887023926,0.0,3.98615908622742,0.0354204550385475,0.095069095492363,7.53105354309082,0.0,0.0,290.0,0.0,0.0,,0.0,0.0,0.0,0.0,678.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,4.0,0.262891709804535,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,8.69190216064453,28.0,0.0,0.0,15.6241292953491,0.0,0.0,2.30940103530884,0.0,0.0,14.0436058044434,0.0 +InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,3.4318516254425,0.0,0.0,1.0,0.20412415266037,2.55873084068298,79.0199966430664,8.54893779754639,0.0,1.0,0.0,2.05209517478943,0.0,7.99627590179443,0.0,30.0,216.849029541016,0.0,1.41861128807068,3.0,9.32836818695068,0.0,0.0,0.0,0.492799282073975,5.10656118392944,1.0,0.0,0.0,0.0,229.107192993164,0.20412415266037,0.0,1.0,0.0,0.0,260.798461914062,0.0,2.66418385505676,0.333333343267441,0.0,100.654312133789,0.0,1.0,0.0,0.0,39.8707580566406,0.0,0.0,0.0,0.0,0.106345199048519,0.0,0.0,0.0,0.100116394460201,0.0,0.0,0.0,0.0185185186564922,0.0,0.0,0.0,3.62589764595032,0.0,0.0680413842201233,1.91954565048218,0.0,0.5,0.0,1.13327074050903,0.0,0.0,0.0,0.0,0.659336924552917,0.0,0.0,0.0,0.0,0.358319312334061,0.0,0.0,0.0,0.0,0.0,0.084078885614872,0.0,0.0,0.0,0.0,0.0,5.14285707473755,0.315179973840714,0.0,0.0,0.0185185186564922,0.0,0.0,0.0,2.34375,-0.123790875077248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.113162949681282,0.0,0.039283711463213,3.80735492706299,0.492799282073975,0.13036136329174,,0.0,0.0226804614067078,0.0,0.0,0.0,0.594861328601837,0.0,1.1851851940155,-0.0509975180029869,0.00925925932824612,0.20412415266037,0.0,0.0,44.0,0.0,0.0,,0.0,0.0,0.144337564706802,0.0,43.0,0.0,0.0,30.2099990844727,0.102062076330185,0.0,0.0,1.0,0.102062076330185,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,4.0,0.0,0.0,2.82842707633972,0.0,0.0,0.0,1.0,0.0,5.11288404464722,0.0 +InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,1.41421353816986,0.0,0.0,1.0,0.0,0.70710676908493,2.01999998092651,46.6180801391602,0.0,0.0,0.0,0.0,0.0,7.81886053085327,0.0,6.0,73.8623504638672,0.0,0.0,0.0,7.75825214385986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,51.1632652282715,0.0,0.0,0.0,0.0,0.0,20.2006053924561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.91117453575134,0.0,0.0,1.20558726787567,0.0,0.5,0.0,0.439155042171478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.11546678841114,0.0,0.0,0.0,0.0,0.0,0.0,2.0,-0.0575265251100063,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.000206869022804312,0.0,0.0,2.58496260643005,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,,0.0,0.0,0.0,0.0,4.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0 +InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,0.0,11.4515962600708,0.0,0.0,1.0,1.56160545349121,10.0018424987793,1752.0400390625,26.6833953857422,1.0,0.0,0.0,8.31307792663574,0.0,26.8269233703613,0.0,118.0,1609.12536621094,0.0,6.57124948501587,8.0,37.1551361083984,0.0,0.472972095012665,0.0,4.93246650695801,41.9304084777832,2.0,0.0,0.0,0.0,1857.9052734375,2.80748152732849,0.200000002980232,2.0,0.0,0.0,2543.49389648438,1.69267928600311,42.9856605529785,0.63245552778244,0.0,2769.869140625,0.0,3.0,0.0,0.0,2663.30249023438,0.0,0.0,0.0,0.0,1.55912888050079,0.0,7.93769073486328,0.0,2.27691268920898,0.0,0.0,0.0,2.77243638038635,0.0,0.0,0.0,14.5752172470093,0.0,0.768739402294159,7.95386600494385,0.0,0.5,0.0,5.86566495895386,0.0,0.153112486004829,0.0,0.0,4.0768575668335,0.0,0.0,0.0,0.0,2.85160541534424,0.0,0.0,0.0,0.0,0.0,1.75979053974152,0.0,0.0,0.0,0.0,0.0,20.3136005401611,0.479726195335388,0.0,4.0,0.862528026103973,1.1555141210556,0.0,0.0,9.62975788116455,-0.300152122974396,0.442169219255447,5.97701930999756,0.0,0.0,0.0,0.0,0.0,0.0580585896968842,8.3903112411499,0.0,5.58496236801147,3.85157823562622,0.135218530893326,,0.0,0.0561312772333622,0.0,0.0,0.0,6.32007503509521,0.0,5.25,-0.245630100369453,0.081551268696785,9.33304405212402,0.0,0.0,393.0,0.0,0.0,,0.0,2.0,0.0,0.0,1272.0,0.0,0.0,46.6100006103516,0.170103460550308,0.0,0.0,4.0,0.24753525853157,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,9.75809478759766,38.0,0.0,0.0,15.8459873199463,0.0,1.0,0.0,0.0,1.0,17.6898708343506,0.0 +InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,0.0,8.47116374969482,0.0,2.0,0.833333313465118,1.97628879547119,8.27539825439453,423.059997558594,41.8766670227051,1.0,0.0,0.20412415266037,6.07122993469238,0.0,32.5745506286621,1.0,92.0,1345.64794921875,0.0,4.48547697067261,8.0,43.8001708984375,0.0,0.348461717367172,0.0,3.60697960853577,42.8070106506348,2.0,0.0,0.102062076330185,0.0,1528.02380371094,2.21104073524475,0.5,0.0,0.0,0.0,2084.94384765625,1.22949576377869,32.5658416748047,1.0,0.0,1904.14294433594,0.0,0.0,0.0,0.0,1502.93249511719,0.0,0.0,0.0,0.0,1.26994800567627,0.0,1.32180213928223,0.0,1.31172931194305,0.0,0.0,0.0,1.46287882328033,0.0,0.0,0.0,10.9784440994263,0.0,0.8663010597229,6.47629547119141,0.0294996798038483,0.454545468091965,0.0,5.18718290328979,0.0,0.0722591653466225,0.0,0.0,3.33471846580505,0.0,0.0,0.0,0.0,2.04089665412903,0.0,0.0,0.0,0.0,0.00983322691172361,1.48363316059113,0.0,0.0,0.0,0.0,0.0,14.4099721908569,0.341503947973251,0.0,0.0,0.844115853309631,0.0,0.0,0.0,5.96982145309448,-0.186258479952812,0.369522958993912,0.0,0.0,0.0,0.0,0.0,0.0,0.096829928457737,0.0,0.0,5.16992521286011,3.22751998901367,-0.0283030308783054,,0.0,0.0555555559694767,0.0,0.0,0.0,4.29651832580566,0.0,3.99583768844604,-0.0712689980864525,0.0984206944704056,5.41310501098633,0.0,0.0,310.0,0.0,0.0,,0.0,0.0,0.0,0.0,638.0,0.0,0.0,51.75,0.16666667163372,0.0,0.0,4.0,0.267258912324905,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.8177809715271,25.0,0.0,0.0,11.1876850128174,0.0,0.0,0.0,0.0,0.0,13.1733617782593,0.0 +InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.0,5.74914741516113,0.0,2.0,1.0,2.49692630767822,5.98896408081055,205.089996337891,123.689979553223,3.0,0.0,0.465451836585999,3.98449015617371,0.0,37.9461097717285,0.0,60.0,793.076232910156,0.0,1.58406031131744,0.0,95.7728805541992,0.0,0.61237245798111,0.0,1.17221164703369,131.981796264648,1.0,0.0,0.20412415266037,0.0,858.232055664062,0.433012694120407,0.0,0.0,0.0,1.0,1088.31823730469,0.0,65.9625015258789,1.5,0.0,851.012023925781,0.0,2.0,0.0,0.0,579.505065917969,0.0,0.0,0.0,0.0,5.41833448410034,0.0,0.0,0.0,3.47051763534546,0.0,0.0,1.0,3.11068367958069,0.0,0.0,0.0,11.5772085189819,0.0,3.33353495597839,5.68663454055786,0.747574687004089,0.5,0.0,6.61643362045288,0.0,1.32844984531403,0.0,0.0,4.15257549285889,0.0,0.0,0.0,0.0,1.05312252044678,0.0,0.0,0.0,0.0,0.584445416927338,0.728197395801544,1.0,0.0,0.0,1.5,0.0,13.0,0.739598512649536,0.0,2.0,0.27329483628273,0.25,0.0,0.0,4.48148155212402,-0.663879036903381,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.540416538715363,0.5,0.0,4.70043992996216,3.93712306022644,-0.281187504529953,,0.400000005960464,0.0,0.0,0.0,0.0,3.31286859512329,0.0,4.15224933624268,-0.161739096045494,0.0,3.70475006103516,0.0,0.0,114.0,0.0,0.0,,0.0,0.0,0.0,0.0,248.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.6986703872681,0.0 +InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,,7.51596832275391,,,1.0,1.96519804000854,7.43650150299072,784.039978027344,18.6833953857422,,0.0,0.25,5.36593198776245,,18.9928302764893,,84.0,902.191467285156,,4.44936418533325,3.0,29.2060451507568,0.0,0.136082768440247,,3.6977527141571,25.2652988433838,,0.0,0.0,,1052.16345214844,2.29166650772095,0.0,0.0,,,1517.44091796875,1.52478992938995,21.6570148468018,0.63245552778244,,1305.22058105469,,2.0,0.0,,1047.15185546875,,,0.0,,1.08976674079895,0.0,3.14734530448914,,1.63325119018555,,0.0,1.43721640110016,1.84952402114868,,,,9.65008163452148,0.0,1.09919619560242,5.16204738616943,0.144337564706802,0.5,0.0,4.39117097854614,0.0,0.0328614637255669,,0.0,2.44751119613647,0.0,,0.0,,1.81172013282776,0.0,0.0,,,0.0,1.22671377658844,1.0,,0.0,0.333333343267441,,12.4567470550537,0.464573055505753,,3.0,0.60541707277298,0.595275402069092,0.0,0.0,4.7039999961853,-0.329578787088394,0.323538035154343,2.70229744911194,,,0.0,,,0.119165107607841,3.10280632972717,0.0360843911767006,5.0,2.73729491233826,0.0452915504574776,,1.56827390193939,0.135100573301315,,0.0,0.0,4.53355503082275,,2.83111119270325,-0.16602486371994,0.190714806318283,6.39498090744019,0.0,0.0,208.0,0.0,0.0,,0.0,1.0,0.0833333358168602,0.0,425.0,0.0,,51.0499992370605,0.341746121644974,0.0,,3.0,0.58547580242157,0.0,,0.0,6.0,0.0,0.0,,0.0,0.0,,,,2.0,,1.0,,0.0,3.14734530448914,22.0,0.0,0.0,6.85405731201172,0.0,0.0,1.51967132091522,,1.0,11.7591485977173, +InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.0,7.43235731124878,0.0,0.0,0.75,1.97523474693298,7.53001356124878,601.059997558594,25.1711368560791,0.0,0.0,0.20412415266037,5.61856079101562,0.0,27.1703758239746,1.0,86.0,1261.48596191406,0.0,5.48128986358643,4.0,36.074161529541,0.0,0.530697226524353,0.0,3.3772406578064,41.2214813232422,3.0,0.0,0.0680413842201233,0.0,1496.51354980469,2.36492729187012,0.944940805435181,1.0,0.0,0.0,2227.17749023438,1.37829053401947,37.2580032348633,0.0,0.0,2239.96362304688,0.0,2.0,0.0,0.0,1770.99816894531,0.0,0.0,0.0,0.0,1.65964698791504,0.0,3.14734530448914,0.0,2.54656839370728,0.0,0.0,0.0,2.71830129623413,0.0,0.0,0.0,9.42581939697266,0.0,0.855325043201447,5.69731140136719,0.0323152802884579,0.428571432828903,0.0,4.71716976165771,0.0,0.233161211013794,0.0,0.0,3.21429538726807,0.0,0.0,0.0,0.0,2.48804807662964,0.0,0.0,0.0,0.0,0.00932861771434546,1.39613258838654,0.0,0.0,0.0,0.0,0.0,12.4567470550537,0.344722419977188,0.0,2.0,0.823575437068939,0.5,0.0,0.0,4.34911251068115,-0.253878653049469,0.45406386256218,1.34275674819946,0.0,0.0,0.0,0.0,0.0,0.281548470258713,2.87443280220032,0.0,5.0,3.58151912689209,-0.271994084119797,,0.0,0.0520142391324043,0.0,0.0,0.0,7.44410753250122,0.0,2.20415234565735,0.0704653114080429,0.0994400382041931,9.46625232696533,0.0,0.0,179.0,0.0,0.0,,0.0,1.0,0.0,0.0,382.0,0.0,0.0,,0.122617043554783,0.0,0.0,2.0,0.303125232458115,0.0,0.0,0.0,6.0,1.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,3.96540641784668,28.0,0.0,0.0,6.01872634887695,0.0,1.0,0.0,0.0,0.0,11.9222850799561,0.0 +InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.0,9.98731231689453,0.0,1.0,0.833333313465118,1.88998627662659,9.06833457946777,949.090026855469,50.0765380859375,3.0,0.0,0.176776692271233,7.04712724685669,0.0,44.4209365844727,0.0,106.0,1462.62158203125,0.0,6.02696800231934,3.0,62.4234161376953,0.0,0.219821989536285,0.0,4.14009380340576,55.4103469848633,1.0,0.0,0.0,0.0,1690.9580078125,3.02871799468994,0.0,0.0,1.0,1.0,2323.966796875,1.9922411441803,56.2199554443359,0.721124768257141,0.0,2239.22631835938,0.0,4.0,0.0,0.0,1893.27038574219,1.0,0.0,0.0,0.0,4.10390710830688,0.0,2.80396580696106,0.0,5.87103366851807,0.0,0.0,0.0,5.09421539306641,0.0,0.0,0.0,14.8586015701294,0.0,2.61967253684998,10.9201641082764,0.335410207509995,0.454545468091965,0.0,10.6649732589722,0.0,0.0512124449014664,0.0,0.0,8.13221454620361,0.0,0.0,0.0,0.0,6.14553833007812,0.0,0.0,0.0,0.0,0.0,3.69557547569275,0.0,0.0,0.0,0.721124768257141,0.0,17.3553714752197,0.680189669132233,0.0,2.0,2.51648759841919,0.16666667163372,0.0,0.0,7.51300716400146,-0.55407702922821,1.58754360675812,2.38558793067932,0.0,0.0,0.0,0.0,0.0,0.466933816671371,1.01104032993317,0.0228217728435993,5.39231729507446,3.61860227584839,-0.393382966518402,,0.0,0.0758629590272903,0.0,0.0,0.0,5.91107654571533,0.0,4.26035499572754,0.314621210098267,0.125403538346291,6.66923236846924,0.0,0.0,366.0,0.0,0.0,,0.0,1.0,0.0785674229264259,0.0,959.0,0.0,0.0,,0.313275456428528,0.0,0.0,3.0,0.550597846508026,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.45315456390381,31.0,0.0,0.0,7.79088926315308,0.0,1.0,0.0,0.0,3.0,15.4578189849854,0.0 +InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,0.0,6.85839080810547,0.0,0.0,1.0,2.10518193244934,6.88073015213013,751.059997558594,23.3421745300293,0.0,0.0,0.288675129413605,4.98302030563354,0.0,20.1949462890625,0.0,74.0,1070.0537109375,0.0,3.11692237854004,0.0,32.3356399536133,0.0,0.665320515632629,1.0,1.90789639949799,31.3670425415039,0.0,0.0,0.144337564706802,0.0,1219.33142089844,1.49074363708496,0.0,0.0,0.0,0.0,1677.45690917969,0.716743171215057,23.5804290771484,0.0,0.0,1375.05322265625,0.0,4.0,0.0,0.0,1131.64526367188,0.0,1.0,0.0,0.0,2.49291849136353,0.0,1.19055080413818,0.0,2.29290461540222,0.0,0.0,1.21644043922424,2.24835228919983,0.0,0.0,0.0,10.4608125686646,0.0,1.66592991352081,5.41081285476685,0.25,0.5,0.0,5.17838335037231,0.0,0.494389832019806,0.0,0.0,3.26831603050232,0.0,0.0,0.0,0.0,1.75066792964935,0.0,0.0,0.0,0.0,0.136930644512177,1.0059118270874,1.0,0.0,0.0,0.0,0.0,13.0666666030884,0.310000658035278,0.0,5.0,0.732898950576782,2.21366882324219,0.0,0.0,4.88842964172363,-0.294619888067245,0.205664664506912,0.0,0.0,0.0,0.0,0.0,0.0,0.290069460868835,4.44104909896851,0.0612372420728207,4.90689039230347,3.52830648422241,-0.243780121207237,,2.45559310913086,0.0580047480762005,0.0,0.0,0.0,4.06979179382324,0.0,3.22560000419617,0.125372424721718,0.146628126502037,4.62201547622681,0.0,0.0,182.0,0.0,0.0,,0.0,1.0,0.117851130664349,1.0,375.0,0.0,0.0,,0.126966953277588,0.0,0.0,2.0,0.31812247633934,0.0,0.0,1.10520946979523,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,20.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,11.63782787323,0.0 +InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,0.0,15.610725402832,0.0,1.0,0.833333313465118,4.28878307342529,16.2487964630127,2478.1201171875,49.4029502868652,0.0,0.0,0.262891709804535,14.2458972930908,0.0,42.6053047180176,0.0,198.0,3037.45874023438,0.0,13.4533796310425,2.0,73.2652435302734,0.0,1.99774813652039,0.0,10.9685115814209,102.415489196777,3.0,0.0,0.254297226667404,0.0,3883.44995117188,7.58956289291382,6.59288120269775,1.0,0.0,0.0,6366.54833984375,5.71649074554443,127.433067321777,0.0,0.0,7939.1787109375,0.0,1.0,0.0,0.0,7994.6630859375,0.0,6.0,0.0,0.0,4.47846221923828,0.0,33.2407188415527,0.0,7.35136604309082,0.0,0.0,11.3824100494385,10.6620197296143,0.0,0.0,0.0,19.0305862426758,0.0,2.07464027404785,10.562237739563,0.096824586391449,0.454545468091965,0.0,9.58513164520264,0.0,0.663078248500824,0.0,0.0,7.38569402694702,0.0,0.0,0.200000002980232,0.0,6.01271295547485,0.0,1.0,0.0,0.0,0.058705773204565,4.43105220794678,2.0,0.0,0.0,0.0,0.0,27.0460186004639,1.01673400402069,0.0,3.0,2.89141702651978,0.650697648525238,0.0,0.0,8.79084300994873,-0.157551839947701,1.93312275409698,0.812641024589539,0.0,0.0,0.0,0.0,0.0,-0.0118650393560529,9.74951362609863,0.0,6.08746290206909,10.8556604385376,-0.393136978149414,,1.59069108963013,0.0837651267647743,0.0,0.0,0.0,21.2103939056396,0.0,3.51734066009521,-0.274439454078674,0.275249153375626,36.0773658752441,0.25,0.0,616.0,0.0,0.0,,0.0,7.0,0.0,0.0,2696.0,0.0,0.0,201.850006103516,0.151780605316162,0.0,0.0,4.0,0.679380238056183,4.0,0.0,0.0,6.0,0.0,4.0,0.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,1.0,83.0,0.0,0.0,6.67383241653442,0.0,1.0,0.844213604927063,0.0,0.0,25.6518173217773,0.0 +InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,0.0,7.99803733825684,0.0,0.0,1.0,1.77670896053314,7.73495864868164,884.02001953125,18.5489387512207,0.0,0.0,0.16666667163372,6.1361083984375,0.0,18.6641845703125,0.0,88.0,1127.13549804688,0.0,4.3415265083313,8.0,27.3283672332764,0.0,0.622008442878723,0.0,3.3709614276886,27.3283672332764,0.0,0.0,0.16666667163372,0.0,1306.22314453125,2.40543627738953,0.100000001490116,0.0,0.0,0.0,1830.11389160156,1.08662402629852,20.6641845703125,0.0,0.0,1779.255859375,0.0,2.0,0.0,0.0,1324.34594726562,0.0,2.0,0.0,0.0,1.93594992160797,0.0,1.53261888027191,0.0,2.15356278419495,0.0,0.0,2.0,2.17992687225342,0.0,0.0,0.0,10.0132293701172,0.0,1.06573784351349,5.58994817733765,0.125,0.5,0.0,4.71874809265137,0.0,0.333333343267441,0.0,0.0,3.17798519134521,0.0,0.0,0.0,0.0,1.92286026477814,0.0,0.0,0.0,0.0,0.0833333358168602,1.19927704334259,1.0,0.0,0.0,0.0,0.0,13.4320983886719,0.150889843702316,0.0,2.0,0.683928191661835,0.5,0.0,0.0,5.32544374465942,-0.0474759712815285,0.29303315281868,4.61880207061768,0.0,0.0,0.0,0.0,0.0,-0.0258760675787926,2.52982211112976,0.0,5.08746290206909,3.72806739807129,-0.00200881506316364,,2.0,0.0555555559694767,0.0,0.0,0.0,4.81010866165161,0.0,3.0625,-2.61983586824499e-05,0.0526229776442051,5.96599149703979,0.0,0.0,262.0,0.0,0.0,,0.0,0.0,0.0,1.0,516.0,0.0,0.0,40.4599990844727,0.16666667163372,0.0,0.0,4.0,0.25,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,8.69190216064453,26.0,0.0,0.0,12.3619976043701,0.0,0.0,3.26598644256592,0.0,0.0,12.4662551879883,0.0 +InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,0.0,6.95352554321289,0.0,0.0,0.800000011920929,1.77216470241547,6.66292095184326,415.070007324219,24.9456043243408,1.0,0.0,0.20412415266037,4.69251155853271,0.0,25.2246952056885,1.0,72.0,945.834899902344,0.0,3.25066614151001,4.0,30.9348983764648,0.0,0.348461717367172,0.0,2.24578189849854,31.6079387664795,2.0,0.0,0.102062076330185,0.0,1057.31604003906,1.40729701519012,0.944940805435181,0.0,0.0,0.0,1435.90881347656,0.541233360767365,25.9285545349121,0.944940805435181,0.0,1296.7421875,0.0,0.0,0.0,0.0,993.5869140625,0.0,1.0,0.0,0.0,0.914551973342896,0.0,0.793700516223907,0.0,0.938388526439667,0.0,0.0,0.0,0.918458342552185,0.0,0.0,0.0,8.37303352355957,0.0,0.576769828796387,4.69895887374878,0.0323152802884579,0.444444447755814,0.0,3.52357959747314,0.0,0.0768570229411125,0.0,0.16666667163372,2.2693989276886,0.0,0.0,0.0,0.0,1.31902575492859,0.0,1.0,0.0,0.0,0.0107717597857118,0.836329340934753,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.456882059574127,0.0,1.0,0.424434900283813,0.0,0.0,0.0,5.36507940292358,-0.337507247924805,0.152220711112022,0.617213428020477,0.0,0.0,0.0,0.0,0.0,0.270915627479553,0.696238338947296,0.0,4.90689039230347,2.86154723167419,-0.25416487455368,,0.0,0.0277777779847383,0.0,0.0,0.0,3.88553094863892,0.0,3.81096410751343,0.167296752333641,0.0401238948106766,4.57359743118286,0.0,0.0,198.0,0.0,0.0,,0.0,1.0,0.0,0.0,378.0,0.0,0.0,110.360000610352,0.0833333358168602,0.0,0.0,2.0,0.125,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.30192732810974,20.0,0.0,0.0,5.78095483779907,0.0,0.0,0.0,0.0,0.0,11.4746913909912,0.0 +InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.0,10.5763349533081,0.0,0.0,1.0,1.76291561126709,9.77401638031006,1059.06005859375,30.5519638061523,0.0,0.0,0.117851130664349,8.1002082824707,1.0,31.7079105377197,0.0,116.0,1262.48315429688,0.0,6.34225368499756,10.0,44.6260566711426,0.0,0.488641947507858,0.0,4.76872539520264,44.4106216430664,0.0,0.0,0.117851130664349,2.0,1494.43286132812,3.454585313797,0.0,0.0,0.0,0.0,2120.81225585938,2.15388417243958,40.0688934326172,0.0,0.0,2137.22827148438,0.0,0.0,0.0,0.0,1984.61486816406,0.0,0.0,0.0,0.0,5.32858180999756,0.0,1.53261888027191,0.0,7.29906415939331,0.0,0.0,0.0,8.26193523406982,1.0,0.0,0.0,13.078179359436,0.0,2.40846300125122,9.6303825378418,0.265165030956268,0.5,0.0,9.57409572601318,0.0,0.780330061912537,0.0,0.0,8.07918643951416,0.0,0.0,0.0,0.0,5.93760204315186,0.0,0.0,0.0,0.0,0.176776692271233,4.09958267211914,0.0,0.0,0.0,0.0,0.0,16.84375,0.333167254924774,0.0,1.0,2.79740881919861,0.0,0.0,0.0,7.2664361000061,-0.172647923231125,1.55802536010742,3.1865541934967,0.0,0.0,0.0,0.0,0.0,0.00860782526433468,1.26491105556488,0.0298142395913601,5.45943164825439,3.96077990531921,0.000497816887218505,,0.0,0.0766374096274376,0.0,0.0,0.0,5.99977159500122,0.0,3.92561984062195,0.0127953626215458,0.135954141616821,8.01576519012451,0.0,0.0,357.0,0.0,0.0,,0.0,0.0,0.144337564706802,0.0,1003.0,0.0,0.0,,0.268728733062744,0.0,0.0,4.0,0.301031023263931,0.0,0.0,0.5,12.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.3924131393433,33.0,3.0,0.0,14.4207906723022,3.0,0.0,0.0,0.0,1.0,15.5791397094727,0.0 +InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,0.0,11.0873537063599,0.0,0.0,1.0,3.76160454750061,11.9675340652466,892.090026855469,38.0917510986328,0.0,0.0,0.577350258827209,8.15523910522461,0.0,37.5815582275391,1.0,134.0,1536.54956054688,0.0,6.60681915283203,4.0,51.6867256164551,0.0,1.11541044712067,0.0,5.03832149505615,51.4854469299316,3.0,0.0,0.262188702821732,3.0,1849.44873046875,3.714524269104,0.814325273036957,0.0,0.0,0.0,2627.22314453125,2.29185461997986,57.2038764953613,0.516459047794342,0.0,2683.07666015625,0.0,2.0,0.0,0.0,2597.30395507812,0.0,0.0,0.0,0.0,1.98660695552826,0.0,8.50727558135986,0.0,2.47549724578857,0.0,0.0,1.69891178607941,2.99910426139832,0.0,0.0,0.0,12.8821754455566,0.0,1.31203556060791,8.05650615692139,0.0857578963041306,0.5,0.0,6.80305624008179,0.0,0.270829081535339,0.0,0.0,4.09426069259644,0.0,0.0,0.0,0.0,2.820396900177,0.0,0.0,0.0,0.0,0.0253590010106564,1.87374007701874,1.0,0.0,0.0,0.0,0.0,18.7810649871826,0.668890237808228,0.0,1.0,1.08192455768585,0.0,0.0,0.288675129413605,6.62224864959717,-0.193177163600922,0.557908535003662,1.12478840351105,0.0,0.0,0.144337564706802,0.0,0.0,-0.0187641326338053,1.69891178607941,0.0263523142784834,5.58496236801147,5.66123580932617,-0.077054888010025,,0.200000002980232,0.15655030310154,0.0,0.0,0.0,8.05831909179688,0.0,4.06559991836548,0.0372065231204033,0.218379974365234,11.2497844696045,0.0,0.288675129413605,404.0,0.0,0.0,,0.16666667163372,1.0,0.117851130664349,0.0,1255.0,0.0,0.0,,0.411054402589798,0.0,0.0,5.0,0.719620048999786,1.0,0.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,3.81499123573303,39.0,1.0,0.0,14.5546579360962,1.0,0.0,1.378342628479,1.0,1.0,17.6983070373535,0.0 +InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0,3.12132024765015,0.0,0.0,1.0,1.20710682868958,2.87132024765015,154.050003051758,20.6870937347412,1.0,0.0,0.25,1.91421353816986,0.0,20.7647323608398,0.0,28.0,224.317779541016,0.0,0.25,0.0,20.2653427124023,0.0,0.0,0.0,0.0,8.99843120574951,1.0,0.0,0.0,0.0,218.237945556641,0.0,0.0,0.0,1.0,1.0,237.654052734375,0.0,1.0,0.5,0.0,155.851867675781,0.0,0.0,0.0,0.0,27.5131607055664,0.0,0.0,0.0,0.0,0.919818520545959,0.0,0.0,0.0,0.488938212394714,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.28974771499634,0.0,0.589073300361633,3.39047694206238,0.0790964961051941,0.5,0.0,2.66997361183167,0.0,0.0,0.0,0.0,1.75136542320251,0.0,0.0,0.0,0.0,0.33557802438736,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.311242431402206,0.0,2.0,0.0,0.25,0.0,0.0,2.34375,-0.270283311605453,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.206535488367081,0.0,0.0,3.80735492706299,1.70710682868958,-0.106848865747452,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.66666674613953,0.0149754844605923,0.0,0.0,0.0,0.0,34.0,0.0,0.0,,0.0,0.0,0.0,0.0,44.0,0.0,0.0,87.4300003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.91421365737915,0.0 +InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,0.0,4.41650199890137,0.0,0.0,1.0,1.96890842914581,4.84673547744751,199.070007324219,19.8827476501465,0.0,0.0,0.353553384542465,1.70825111865997,0.0,18.8811492919922,0.0,42.0,209.307205200195,0.0,1.04064047336578,0.0,18.9319267272949,0.0,0.0,0.0,0.510310351848602,11.3461694717407,2.0,0.0,0.0,0.0,211.195068359375,0.61237245798111,2.58640933036804,1.0,0.0,1.0,228.426651000977,0.0,9.23929977416992,0.0,0.0,156.099716186523,0.0,1.0,0.0,0.0,121.159225463867,0.0,3.0,0.0,0.0,0.166378632187843,0.0,0.0,0.0,0.137022063136101,0.0,0.0,0.0,0.0764297321438789,0.0,0.0,0.0,5.24350690841675,0.0,0.387556940317154,2.83726859092712,0.0387492142617702,0.5,0.0,2.0553297996521,0.0,0.0,0.0,0.0,0.753125965595245,0.0,0.0,0.0,0.0,0.4094018638134,0.0,0.0,0.0,0.0,0.0,0.181055873632431,0.0,0.0,0.0,0.0,0.0,10.0,0.56227970123291,0.0,0.0,0.0934911370277405,0.0,0.0,0.0,4.0,-0.267307162284851,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.163007602095604,0.0,0.0,4.32192802429199,1.03867518901825,0.321017652750015,,0.0,0.0,0.0,0.0,0.0,0.984454214572906,0.0,9.14285755157471,-0.0554516762495041,0.0,0.585025012493134,0.0,0.0,87.0,0.0,0.0,,0.0,1.0,0.0,0.0,139.0,0.0,0.0,116.669998168945,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,7.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,2.0,8.19867038726807,0.0 +InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,9.0,0.0,0.0,999.0009765625,0.0,6.3639612197876,1258.01000976562,115.686866760254,0.0,0.0,0.0,4.5,0.0,18.0,0.0,72.0,704.031494140625,0.0,3.1819806098938,18.0,18.0,0.0,0.0,0.0,2.25,9.0,0.0,0.0,0.0,0.0,701.635192871094,0.0,0.0,0.0,0.0,0.0,701.635192871094,0.0,0.0,0.0,0.0,350.817596435547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3923044204712,0.0,0.0,6.0,0.0,0.999000012874603,0.0,3.46410155296326,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0555553436279,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.24792766571045,0.0,0.0,,0.0,0.111111111938953,0.0,0.0,0.0,0.0,0.0,14.222222328186,0.0,0.0,0.0,0.0,0.0,1640261632.0,0.0,0.0,,0.0,0.0,0.0,0.0,125999996928.0,0.0,0.0,0.0,0.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.7279224395752,0.0 +InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,13.3237352371216,0.0,2.0,0.875,2.51029205322266,12.496955871582,1645.06005859375,46.1089019775391,2.0,1.0,0.16666667163372,9.39123249053955,0.0,35.7301216125488,0.0,146.0,1811.08508300781,0.0,7.76993560791016,9.0,55.2136192321777,0.0,0.365450888872147,0.0,6.08528327941895,47.2761383056641,1.0,1.0,0.136082768440247,0.0,2114.01782226562,3.56999564170837,0.0,2.0,0.0,0.0,2695.203125,2.44967555999756,52.6226997375488,0.534522473812103,0.0,2598.23974609375,0.0,2.0,0.0,0.0,2520.44677734375,0.0,0.0,1.0,0.0,2.40368151664734,0.0,7.59643507003784,0.0,2.63956999778748,0.0,0.0,2.6198399066925,3.07159948348999,0.0,0.0,0.0,16.9452991485596,0.0,1.80074167251587,9.54046726226807,0.16666667163372,0.466666668653488,0.0,8.22262954711914,0.0,0.213089123368263,0.0,0.0,5.04648208618164,0.0,0.0,0.0,0.0,3.29991459846497,0.0,0.0,0.0,0.0,0.0962250456213951,2.28256034851074,1.0,0.0,0.0,0.200000002980232,0.0,22.6800003051758,0.593697845935822,0.0,2.0,1.07736527919769,0.5,0.0,0.16666667163372,9.87128162384033,-0.28210312128067,0.520017266273499,2.62408518791199,0.0,0.0,0.512891709804535,0.0,0.0,-0.00601470284163952,3.7276782989502,0.407229274511337,5.80735492706299,4.28947687149048,0.0838788747787476,,2.0,0.580476403236389,0.0,0.0,0.0,6.53918361663818,0.0,5.79561042785645,-0.157138645648956,0.635506510734558,8.57184410095215,0.0,0.16666667163372,680.0,0.0,1.0,,0.547409534454346,2.0,0.496193736791611,1.0,2244.0,0.0,0.0,59.3199996948242,1.11689782142639,0.0,0.0,3.0,1.35620033740997,1.0,0.0,0.0,12.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,12.9015808105469,39.0,0.0,0.0,18.8104515075684,0.0,0.0,1.51637172698975,0.0,0.0,20.3111896514893,0.0 +InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0,7.34111166000366,0.0,0.0,0.5,1.63128232955933,7.15036106109619,201.089996337891,21.7267780303955,0.0,0.0,0.0,5.15594100952148,0.0,19.8193511962891,0.0,78.0,641.642272949219,0.0,3.84511208534241,2.0,28.3130702972412,0.0,0.595967054367065,0.0,2.87405204772949,30.3145866394043,6.0,0.0,0.0,0.0,749.442321777344,2.1725332736969,3.1143274307251,0.0,0.0,0.0,1039.01818847656,0.786863386631012,29.8919906616211,0.0,0.0,1047.21899414062,0.0,1.0,0.75,0.0,778.664245605469,0.0,0.0,0.0,0.0,0.878476858139038,0.0,3.53277564048767,0.0,0.983613908290863,0.0,0.0,0.0,1.05387628078461,0.0,0.0,0.0,7.94583129882812,0.0,0.440438449382782,3.92096614837646,0.0,0.333333343267441,0.0,2.88035082817078,0.0,0.0984888970851898,0.0,0.0,1.94183719158173,0.0,0.0,0.0,0.0,1.15422284603119,0.0,0.0,0.0,0.0,0.0,0.676073610782623,0.0,0.0,0.0,0.0,0.0,14.0625,0.205123513936996,0.0,1.0,0.311330437660217,0.0,0.0,0.0,5.55765581130981,0.0514528416097164,0.101455949246883,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0278421845287085,2.0,0.0,5.0,3.47864675521851,-0.028685225173831,,0.0,0.020833333954215,0.0,0.0,0.0,4.55761384963989,0.0,3.25,-0.262828022241592,0.0487841814756393,6.33161878585815,0.0,0.0,158.0,0.0,0.0,,0.0,0.0,0.0,0.0,408.0,0.0,0.0,137.460006713867,0.0555555559694767,0.0,0.0,4.0,0.151780605316162,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.5,25.0,0.0,0.0,5.11154460906982,0.0,0.0,0.0,0.0,0.0,12.4556655883789,0.0 +InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,7.66823387145996,0.0,1.0,1.0,0.89516818523407,6.25710821151733,784.039978027344,30.9749641418457,0.0,0.0,0.0,5.01917791366577,0.0,22.121955871582,0.0,72.0,1105.55578613281,0.0,3.44549965858459,4.0,31.1289596557617,0.0,0.117851130664349,0.0,2.21497464179993,31.7450771331787,1.0,0.0,0.0,0.0,1197.79089355469,1.25668525695801,0.0,0.0,1.0,0.0,1458.7119140625,0.727913200855255,24.7933387756348,0.0,0.0,1371.47229003906,0.0,5.0,0.0,0.0,1010.85333251953,0.0,0.0,0.0,0.0,1.14199006557465,0.0,0.793700516223907,0.0,1.40148568153381,0.0,0.0,0.0,1.19400525093079,0.0,0.0,0.0,11.1448211669922,0.0,0.530440151691437,6.69466495513916,0.0,0.5,0.0,4.71636581420898,0.0,0.0559016987681389,0.0,0.0,3.53200483322144,0.0,0.0,0.0,0.0,2.34814858436584,0.0,0.0,0.0,0.0,0.0,1.39078009128571,0.0,0.0,0.0,0.0,0.0,14.0625,0.248193994164467,0.0,2.0,0.839963138103485,0.25,0.0,0.0,7.34999990463257,-0.189617782831192,0.48274952173233,3.01045894622803,0.0,0.0,0.0,0.0,0.0,0.137771040201187,1.10064244270325,0.0,5.0,1.9591121673584,-0.0647868439555168,,0.0,0.0277777779847383,0.0,0.0,0.0,2.42052221298218,0.0,4.81663513183594,-0.00311693828552961,0.0511388927698135,2.31119966506958,0.0,0.0,246.0,0.0,0.0,,0.0,1.0,0.0,0.0,505.0,0.0,0.0,45.6100006103516,0.0833333358168602,0.0,0.0,2.0,0.142258897423744,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.21063280105591,20.0,0.0,0.0,8.25508785247803,0.0,1.0,0.0,0.0,3.0,11.9662551879883,0.0 +InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.0,10.9696741104126,0.0,1.0,1.0,1.8616201877594,9.59086227416992,1175.08996582031,52.0765380859375,2.0,0.0,0.176776692271233,7.97059869766235,0.0,46.0888442993164,0.0,116.0,1765.87768554688,0.0,7.12392711639404,4.0,64.5331802368164,0.0,0.396546006202698,0.0,5.01232719421387,70.0726699829102,2.0,0.0,0.0,0.0,2082.0078125,3.20632028579712,0.25,2.0,1.0,1.0,2937.23388671875,2.10454869270325,77.1226654052734,0.666666686534882,0.0,3078.14526367188,0.0,6.0,0.0,0.0,2891.2958984375,1.0,0.0,0.0,0.0,4.62140369415283,0.0,5.67623996734619,0.0,8.11710739135742,0.0,0.0,0.0,9.18538093566895,0.0,0.0,0.0,16.0133018493652,0.0,2.71467137336731,11.7314939498901,0.335410207509995,0.5,0.0,11.2075834274292,0.0,0.129439666867256,0.0,0.0,9.11801624298096,0.0,0.0,0.0,0.0,8.16128063201904,0.0,0.0,0.0,0.0,0.0,5.38505029678345,0.0,0.0,0.0,0.5,0.0,19.3263893127441,0.654248595237732,0.0,2.0,3.0725269317627,0.16666667163372,0.0,0.0,8.39273357391357,-0.408465892076492,1.9056715965271,2.38097977638245,0.0,0.0,0.0,0.0,0.0,0.321834146976471,1.4485410451889,0.0279508493840694,5.52356195449829,4.20811891555786,-0.328891158103943,,0.0,0.0990118458867073,0.0,0.0,0.0,7.82165241241455,0.0,4.15879011154175,0.0656138211488724,0.149724587798119,10.2687397003174,0.0,0.0,370.0,0.0,0.0,,0.0,2.0,0.0641500279307365,0.0,1137.0,0.0,0.0,,0.339392274618149,0.0,0.0,2.0,0.61687445640564,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.79883480072021,38.0,0.0,0.0,10.4794273376465,0.0,1.0,0.0,0.0,3.0,17.0351696014404,0.0 +InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,5.2876935005188,0.0,0.0,0.666666686534882,0.743570029735565,4.80243635177612,146.029998779297,13.3234071731567,1.0,0.0,0.0,4.08023166656494,0.0,13.3283681869507,0.0,58.0,507.647247314453,0.0,3.53726053237915,4.0,19.8773059844971,0.0,0.248005643486977,0.0,2.50978708267212,17.6567363739014,2.0,0.0,0.0,0.0,595.029357910156,1.24911320209503,0.25,2.0,0.0,0.0,825.007080078125,0.765811145305634,11.7670211791992,1.0,0.0,642.815307617188,0.0,0.0,0.0,0.0,315.547729492188,0.0,0.0,0.0,0.0,0.488132447004318,0.0,4.24264049530029,0.0,0.624801576137543,0.0,0.0,0.0,0.562811374664307,0.0,0.0,0.0,5.53414583206177,0.0,0.227670907974243,3.1438467502594,0.0,0.400000005960464,0.0,2.22256088256836,0.0,0.0448895953595638,0.0,0.0,1.5522872209549,0.0,0.0,0.0,0.0,1.03326463699341,0.0,0.0,0.0,0.0,0.0,0.586029410362244,0.0,0.0,0.0,0.0,0.0,7.63888883590698,0.372577607631683,0.0,0.0,0.228284925222397,0.0,0.0,0.0,2.80276823043823,-0.21680261194706,0.108071573078632,0.0,0.0,0.0,0.0,0.0,0.0,0.169472381472588,0.0,0.0255155190825462,4.45943164825439,1.8843150138855,-0.202716648578644,,0.0,0.0780738964676857,0.0,0.0,0.0,3.18820071220398,0.0,1.20982992649078,0.0640649348497391,0.0816021412611008,3.99656224250793,0.0,0.0,96.0,0.0,0.0,,0.0,2.0,0.0785674229264259,0.0,137.0,0.0,0.0,,0.351579278707504,0.0,0.0,2.0,0.514865815639496,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,3.96540641784668,15.0,0.0,0.0,6.87156677246094,0.0,0.0,0.0,0.0,0.0,7.84493494033813,0.0 +InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0,7.44200134277344,0.0,0.0,0.600000023841858,2.17303252220154,7.26689052581787,1281.06005859375,23.9276924133301,0.0,0.0,0.353553384542465,4.17532110214233,0.0,21.0014228820801,0.0,76.0,1134.984375,0.0,3.71286463737488,0.0,29.411584854126,0.0,0.0,0.0,2.59263896942139,24.499979019165,0.0,0.0,0.0,0.0,1250.59533691406,1.95772755146027,0.0,0.0,1.0,0.0,1630.1513671875,1.15188384056091,28.7498378753662,0.0,0.0,1489.47106933594,0.0,5.0,0.0,0.0,1391.44189453125,0.0,0.0,0.0,0.0,1.01815342903137,0.0,1.5,0.0,1.47036910057068,0.0,0.0,0.944940805435181,1.46226322650909,0.0,0.0,0.0,11.5337657928467,0.0,1.55484712123871,6.87216854095459,0.25,0.375,0.0,5.66419172286987,0.0,0.0,0.0,0.0,2.72152900695801,0.0,0.0,0.0,0.0,1.92604613304138,0.0,0.0,0.0,0.0,0.0,1.23251724243164,1.0,0.0,0.0,0.0,0.0,14.0625,0.328258574008942,0.0,5.0,0.858242869377136,1.99859499931335,0.0,0.0,6.07438039779663,-0.335463553667068,0.506593585014343,1.08712863922119,0.0,0.0,0.0,0.0,0.0,0.381152480840683,3.76471042633057,0.0,5.0,1.77000296115875,-0.371913105249405,,2.3676643371582,0.020833333954215,0.0,0.0,0.0,3.24501752853394,0.0,5.26446294784546,0.259397923946381,0.0452491343021393,3.7614369392395,0.0,0.0,196.0,0.0,0.0,,0.0,1.0,0.0,0.0,452.0,0.0,0.0,,0.0680413842201233,0.0,0.0,0.0,0.144337564706802,0.0,0.0,4.0612621307373,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,19.0,0.0,0.0,0.944940805435181,0.0,0.0,0.16666667163372,0.0,1.0,12.1817979812622,0.0 +InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,0.0,8.21547412872314,0.0,1.0,0.800000011920929,2.83950853347778,8.33525562286377,1063.06005859375,34.0465621948242,2.0,0.0,0.465451836585999,6.03379964828491,0.0,30.0952663421631,0.0,90.0,977.977600097656,0.0,3.7203311920166,3.0,40.2879829406738,0.0,0.550863802433014,0.0,2.9945707321167,40.314338684082,1.0,0.0,0.144337564706802,0.0,1108.44079589844,1.77472567558289,0.0,0.0,0.0,1.0,1537.60034179688,1.06855046749115,37.6660423278809,1.0,0.0,1455.75073242188,0.0,3.0,0.0,0.0,1159.6171875,0.0,0.0,0.0,0.0,2.02742528915405,0.0,1.65096366405487,0.0,2.00426173210144,0.0,0.0,1.31037068367004,2.23486733436584,0.0,0.0,0.0,12.2618455886841,0.0,1.76937770843506,6.32492589950562,0.272833198308945,0.444444447755814,0.0,5.79555225372314,0.0,0.288575828075409,0.0,0.0,3.19294619560242,0.0,0.0,0.0,0.0,1.76651644706726,0.0,0.0,0.0,0.0,0.0833333358168602,1.22604632377625,1.0,0.0,0.0,0.5,0.0,16.0555553436279,0.505683839321136,0.0,5.0,0.592036783695221,1.89207994937897,0.0,0.0,5.96982145309448,-0.468563169240952,0.33039590716362,3.66545391082764,0.0,0.0,0.0,0.0,0.0,0.417936623096466,3.71132397651672,0.0,5.16992521286011,4.54256200790405,-0.203292697668076,,2.17637634277344,0.0240562614053488,0.0,0.0,0.0,5.17491149902344,0.0,4.26666688919067,-0.0936959534883499,0.0491262935101986,6.12032604217529,0.0,0.0,248.0,0.0,0.0,,0.0,0.0,0.0,1.0,622.0,0.0,0.0,57.3699989318848,0.0680413842201233,0.0,0.0,3.0,0.150174587965012,0.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,27.0,0.0,0.0,5.85380077362061,0.0,0.0,1.31037068367004,0.0,0.0,13.9746913909912,0.0 +InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,1.73205077648163,0.0,2.0,1.0,0.577350258827209,1.73205077648163,13.0200004577637,19.4255065917969,0.0,0.0,0.0,0.0,0.0,6.90347480773926,0.0,12.0,162.377029418945,0.0,0.0,0.0,14.6162281036377,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,136.303680419922,0.0,0.0,2.0,0.0,0.0,101.137573242188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.47489356994629,1.0,0.454568654298782,1.48744678497314,0.0,0.5,0.0,1.44464087486267,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0571735762059689,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,-0.0317894145846367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.00320262531749904,1.0,0.0,3.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,,0.0,1.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0 +InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,0.0,14.9434223175049,0.0,0.0,1.0,1.81173121929169,12.6684970855713,1986.10998535156,43.2145195007324,3.0,0.0,0.0,9.62779331207275,0.0,39.6578788757324,0.0,146.0,1969.78576660156,0.0,7.44694137573242,8.0,54.570484161377,0.0,0.0833333358168602,0.0,5.76913738250732,54.6859321594238,0.0,0.0,0.0,0.0,2231.376953125,4.00751352310181,0.381571412086487,1.0,1.0,0.0,2920.15380859375,3.04761838912964,55.7047996520996,1.68707680702209,0.0,3026.7626953125,0.0,1.0,0.0,0.0,2989.29223632812,0.0,3.0,0.0,0.0,1.17988204956055,0.0,7.11775493621826,0.0,1.52087438106537,0.0,0.0,0.0,1.69609034061432,0.0,0.0,0.0,17.9058933258057,0.0,0.73442941904068,9.60835838317871,0.0,0.5,0.0,6.78241920471191,0.0,0.0166666675359011,0.0,0.0,4.42312240600586,0.0,0.0,0.0,0.0,2.99299693107605,0.0,0.0,0.0,0.0,0.0,2.0487334728241,0.0,0.0,0.0,0.355689316987991,0.0,27.24609375,1.04857432842255,0.0,3.0,1.23961889743805,0.286178559064865,0.0,0.0,15.0089235305786,-0.856323838233948,0.775148987770081,2.85227680206299,0.0,0.0,0.0,0.0,0.0,0.515827417373657,3.81638789176941,0.0,5.95419645309448,3.29952478408813,-0.349048316478729,,0.0,0.0561312772333622,0.0,0.0,0.0,4.86470222473145,0.0,10.2083330154419,0.38942277431488,0.0902630686759949,6.43344736099243,0.0,0.0,676.0,0.0,0.0,,0.0,4.0,0.0,0.0,2872.0,0.0,0.0,163.119995117188,0.170103460550308,0.0,0.0,4.0,0.216506347060204,0.0,0.0,2.06597971916199,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,9.83304405212402,42.0,0.0,0.0,15.6165952682495,0.0,0.0,0.0,0.0,1.0,22.6396179199219,0.0 +InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,0.0,14.692195892334,0.0,1.0,0.888888895511627,4.52864742279053,15.2916603088379,772.150024414062,55.5469589233398,2.0,0.0,0.557677507400513,10.2964544296265,0.0,42.2633094787598,0.0,164.0,1431.2666015625,0.0,8.44578742980957,6.0,73.8060455322266,0.0,0.846352696418762,0.0,5.78937005996704,73.2384414672852,0.0,0.0,0.144337564706802,8.0,1653.5283203125,3.44602537155151,0.25,1.0,0.0,0.0,2262.330078125,2.06637763977051,77.2206039428711,0.428972601890564,0.0,2274.02905273438,0.0,2.0,0.0,0.0,2053.78881835938,0.0,2.0,0.0,0.0,1.27839088439941,0.0,8.71950435638428,0.0,1.45984244346619,0.0,0.0,2.80724143981934,1.49765920639038,0.0,0.0,0.0,15.8044118881226,0.0,0.88196462392807,8.3184814453125,0.027857543900609,0.470588237047195,0.0,6.00929927825928,0.0,0.0984628722071648,0.0,0.0,3.57955932617188,0.0,0.0,0.0,0.0,2.23681163787842,0.0,0.0,0.0,0.0,0.00259783212095499,1.30607664585114,2.0,0.0,0.0,0.333333343267441,0.0,28.2387504577637,1.44141507148743,0.0,0.0,0.602151036262512,0.0,0.0,0.0,11.6201581954956,-0.910454988479614,0.280600190162659,0.0,0.0,0.0,0.0,0.0,0.0,0.318193554878235,0.0,0.0,6.0,6.42000913619995,-0.0739263668656349,,0.0,0.0481125228106976,0.0,0.0,0.0,9.63953590393066,0.0,8.62809944152832,-0.208966851234436,0.0780694037675858,12.881706237793,0.333333343267441,0.0,867.0,0.0,0.0,,0.0,2.0,0.0,0.0,3429.0,0.0,0.0,83.6399993896484,0.136082768440247,0.0,0.0,6.0,0.339632898569107,0.0,0.0,0.5,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,3.48490142822266,49.0,0.0,0.0,13.0609283447266,0.0,0.0,1.45992827415466,0.0,0.0,24.267219543457,0.0 +InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,0.0,11.7928266525269,0.0,0.0,1.0,1.10517168045044,10.0487499237061,1473.0400390625,26.6833953857422,3.0,0.0,0.0,7.88589954376221,0.0,28.3249225616455,0.0,118.0,1304.62182617188,0.0,6.28005695343018,13.0,37.2067565917969,0.0,0.0,0.0,5.14185523986816,34.0956687927246,0.0,0.0,0.0,0.0,1449.45532226562,2.82764840126038,0.0,0.0,0.0,0.0,1824.54321289062,1.98469686508179,27.3249225616455,0.0,0.0,1678.92358398438,0.0,4.0,0.0,0.0,1402.73120117188,0.0,0.0,0.0,0.0,0.594517946243286,0.0,2.21892499923706,0.0,0.725646257400513,0.0,0.0,0.0,0.755476355552673,0.0,0.0,0.0,13.4619693756104,0.0,0.423495441675186,7.82900428771973,0.0,0.5,0.0,5.29396677017212,0.0,0.0,0.0,0.0,3.24703359603882,0.0,0.0,0.0,0.0,2.09905982017517,0.0,0.0,0.0,0.0,0.0,1.38088130950928,0.0,0.0,0.0,0.608220219612122,0.0,18.7810649871826,0.551092922687531,0.0,1.0,0.580627024173737,0.0,0.0,0.0,10.222222328186,-0.28601661324501,0.335092395544052,2.22053337097168,0.0,0.0,0.0,0.0,0.0,-0.049028966575861,1.32820665836334,0.0,5.58496236801147,2.02338242530823,0.109499044716358,,0.0,0.0846979916095734,0.0,0.0,0.0,2.94320964813232,0.0,6.68244552612305,-0.173554450273514,0.0459180399775505,3.75519585609436,0.0,0.0,638.0,0.0,0.0,,0.0,0.0,0.0,0.0,1693.0,0.0,0.0,40.5800018310547,0.287457466125488,0.0,0.0,4.0,0.262188702821732,0.0,0.0,0.0,16.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.9528312683105,30.0,0.0,0.0,15.897159576416,1.0,0.0,0.0,0.0,1.0,16.614673614502,0.0 +InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,0.0,14.6557283401489,0.0,0.0,1.0,1.41611611843109,12.1293792724609,1531.07995605469,34.9523086547852,4.0,1.0,0.0,10.2691268920898,0.0,35.8197555541992,0.0,148.0,1753.787109375,0.0,8.46829319000244,10.0,47.7287712097168,0.0,0.303155303001404,0.0,6.86257982254028,52.6426734924316,1.0,1.0,0.0,0.0,2021.03918457031,4.33945369720459,0.0,2.0,0.0,0.0,2708.6845703125,2.97925233840942,54.3018379211426,0.918299555778503,0.0,2865.98950195312,0.0,2.0,0.0,0.0,2695.63500976562,0.0,0.0,1.0,0.0,1.00851500034332,0.0,7.73351860046387,0.0,1.31220436096191,0.0,0.0,0.0,1.41808581352234,0.0,0.0,0.0,16.233736038208,0.0,0.481433391571045,8.73488807678223,0.0,0.5,0.0,5.7615385055542,0.0,0.0668821558356285,0.0,0.288675129413605,3.87170839309692,0.0,0.0,0.0,0.0,2.53530478477478,0.0,0.0,0.0,0.0,0.0,1.62496542930603,0.0,0.0,0.0,1.0626585483551,0.0,24.638671875,0.982971429824829,0.0,2.0,0.768447875976562,0.16666667163372,0.0,0.0,12.8888893127441,-0.576135158538818,0.406992077827454,2.92087054252625,0.0,0.0,0.0,0.0,0.0,0.274480551481247,2.72532725334167,0.0,5.90689039230347,3.66347503662109,-0.56853175163269,,0.0,0.0722222253680229,0.0,0.0,0.0,6.07922649383545,0.0,6.99768590927124,0.472458392381668,0.0640665143728256,8.35843467712402,0.0,0.0,698.0,0.0,1.0,,0.0,2.0,0.0,0.0,2630.0,0.0,0.0,103.559997558594,0.25,0.0,0.0,6.0,0.34274035692215,0.0,0.0,0.5,11.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,12.8536071777344,46.0,0.0,0.0,22.1577701568604,2.0,0.0,0.0,0.0,0.0,21.3467235565186,0.0 +InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.0,8.86352062225342,0.0,4.0,0.800000011920929,1.93663287162781,7.95732975006104,442.089996337891,58.5993041992188,3.0,1.0,0.176776692271233,6.68179798126221,0.0,37.5442314147949,0.0,92.0,1166.32177734375,0.0,4.3146333694458,2.0,50.7096786499023,0.0,0.330933094024658,0.0,3.38010263442993,63.0693283081055,1.0,0.0,0.0,0.0,1330.04467773438,2.01213026046753,0.0,1.0,0.0,1.0,1811.876953125,0.998791873455048,62.7333717346191,1.5,0.0,1867.7900390625,0.0,0.0,0.0,0.0,1513.76220703125,0.0,0.0,0.0,0.0,1.72501111030579,0.0,5.08567523956299,0.0,1.88407516479492,0.0,0.0,0.0,2.41619873046875,0.0,0.0,0.0,13.0717735290527,0.0,0.804750144481659,6.66548347473145,0.0186432246118784,0.444444447755814,0.0,5.01549291610718,0.0,0.171398758888245,0.0,0.0,3.59411907196045,0.0,0.0,0.0,0.0,2.09565162658691,0.0,0.0,0.0,0.0,0.0,1.43395364284515,0.0,0.0,0.0,1.5,0.0,17.0526313781738,0.714001953601837,0.0,2.0,0.720889091491699,0.25,0.0,0.0,7.13580226898193,-0.598350703716278,0.307068049907684,1.00943446159363,0.0,0.0,0.0,0.0,0.0,0.526793599128723,1.71603500843048,0.0,5.24792766571045,4.22742748260498,-0.275437146425247,,0.0,0.020833333954215,0.0,0.0,0.0,5.31957340240479,0.0,4.23140478134155,-0.112992741167545,0.0812850072979927,6.78714323043823,0.0,0.0,260.0,0.0,0.0,,0.0,1.0,0.0,0.0,690.0,0.0,0.0,54.5699996948242,0.0555555559694767,0.0,0.0,4.0,0.198741674423218,1.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.908560276031494,30.0,0.0,0.0,8.04132747650146,0.0,0.0,0.0,0.0,0.0,14.6293916702271,0.0 +InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,6.52327442169189,0.0,0.0,1.0,0.981125235557556,5.36223173141479,494.070007324219,23.5311241149902,1.0,0.0,0.0,4.04669427871704,0.0,18.8864231109619,0.0,58.0,718.696838378906,0.0,2.08585000038147,0.0,23.3808555603027,0.0,0.288675129413605,0.0,1.21754932403564,27.8798160552979,1.0,0.0,0.0,0.0,746.991577148438,0.722775995731354,0.16666667163372,2.0,1.0,0.0,879.05810546875,0.380336970090866,22.164493560791,0.70710676908493,0.0,869.51220703125,0.0,0.0,0.0,0.0,706.517272949219,0.0,1.0,0.0,0.0,0.739745199680328,0.0,1.31037068367004,0.0,0.80246776342392,0.0,0.0,0.0,0.786946952342987,0.0,0.0,0.0,9.33009624481201,0.0,0.447005808353424,4.91400766372681,0.0,0.5,0.0,3.19255828857422,0.0,0.0706435441970825,0.0,0.0,1.8198299407959,0.0,0.0,0.0,0.0,0.94701474905014,0.0,0.0,0.0,0.0,0.0,0.480935782194138,0.0,0.0,0.0,0.0,0.0,14.0,0.500825941562653,0.0,4.0,0.123080663383007,1.13008189201355,0.0,0.0,7.3125,-0.35731640458107,0.0519884414970875,0.0,0.0,0.0,0.0,0.0,0.0,0.0755857601761818,3.5361020565033,0.0,4.80735492706299,2.22305798530579,0.117517948150635,,0.0,0.0,0.0,0.0,0.0,2.19790649414062,0.0,5.48096895217896,-0.0335905402898788,0.0,2.36686515808105,0.0,0.0,161.0,0.0,0.0,,0.0,3.0,0.0,0.0,337.0,0.0,0.0,99.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.471404522657394,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,17.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,11.13782787323,0.0 +InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,9.1160249710083,0.0,11.0,1.0,4.779700756073,11.7900638580322,256.109985351562,105.840286254883,0.0,0.0,0.716506361961365,13.9834394454956,0.0,46.4691123962402,0.0,164.0,3737.89013671875,0.0,12.7873115539551,0.0,125.025894165039,0.0,5.76606512069702,0.0,11.3360023498535,277.422973632812,0.0,0.0,2.41790843009949,0.0,5521.00732421875,8.92353630065918,0.0,0.0,0.0,0.0,10761.94140625,6.01158380508423,257.476348876953,0.0,0.0,11185.0244140625,0.0,0.0,0.0,0.0,5540.1494140625,0.0,0.0,0.0,0.0,21.6349868774414,0.0,0.0,0.0,46.4662895202637,0.0,0.0,5.41988611221313,95.3409118652344,0.0,0.0,0.0,17.550178527832,0.0,5.49936676025391,9.85243892669678,0.850397050380707,0.5,0.0,13.0620403289795,0.0,7.32742929458618,0.0,0.0,15.9948968887329,0.0,0.0,0.0,0.0,14.6378126144409,0.0,0.0,0.0,0.0,3.20014452934265,13.1021499633789,9.0,0.0,0.0,0.0,0.0,13.4399995803833,0.537679433822632,0.0,0.0,10.4271688461304,0.0,0.0,0.0,2.22222232818604,0.0640422403812408,7.06581735610962,0.0,0.0,0.0,0.134668782353401,0.0,0.0,-0.113140396773815,0.0,0.937809228897095,5.39231729507446,17.9416656494141,-0.516125321388245,,0.0,3.85983943939209,0.0,0.0,0.0,37.7298583984375,0.0,0.473372787237167,0.0987905934453011,12.4850835800171,74.986930847168,20.1674957275391,0.0,218.0,0.0,0.0,,0.134668782353401,0.0,0.875347077846527,0.0,612.0,0.0,0.0,0.0,3.41489005088806,0.0,0.0,0.0,10.5035638809204,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,70.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0773506164551,0.0 +InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,6.36017322540283,0.0,0.0,1.0,0.816229462623596,5.83615779876709,328.040008544922,20.2077178955078,0.0,0.0,0.0,5.25353574752808,1.0,19.5304851531982,0.0,74.0,1058.34155273438,0.0,4.85184049606323,4.0,30.9512157440186,0.0,0.247525274753571,1.0,3.55030250549316,27.1199321746826,0.0,0.0,0.0,0.0,1292.60656738281,2.51580548286438,0.0,0.0,0.0,0.0,1908.05334472656,1.70147168636322,18.1704959869385,0.0,0.0,1534.40808105469,0.0,1.0,0.0,0.0,976.58837890625,0.0,0.0,0.0,0.0,1.27638912200928,0.0,3.53277564048767,0.0,2.11804819107056,0.0,0.0,0.0,2.40331554412842,0.0,0.0,0.0,7.87578678131104,0.0,0.564040184020996,4.85597991943359,0.0,0.5,0.0,4.0163311958313,0.0,0.123296104371548,0.0,0.0,3.16962599754333,3.0,0.0,0.0,0.0,2.59290361404419,0.0,0.0,0.0,0.0,0.0,1.63940167427063,0.0,0.0,0.0,0.0,0.0,8.31999969482422,0.173594921827316,0.0,1.0,0.989389538764954,0.0,0.0,0.0,3.0,-0.158655926585197,0.54214209318161,1.27788615226746,0.0,0.0,0.0,0.0,0.0,0.0966354459524155,1.80720400810242,0.0942852050065994,4.70043992996216,2.20885157585144,-0.0140142776072025,,0.0,0.21249720454216,0.0,0.0,0.0,4.15471124649048,0.0,1.171875,-0.00877479277551174,0.33001434803009,5.49978685379028,0.0,0.0,134.0,0.0,0.0,,0.0,0.0,0.196418553590775,0.0,213.0,0.0,0.0,,0.431443691253662,0.0,0.0,1.0,0.739593327045441,0.0,0.0,1.0,5.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.57512259483337,19.0,0.0,0.0,6.87156677246094,2.0,0.0,0.0,0.0,0.0,8.83649921417236,0.0 +InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.0,6.79202508926392,0.0,0.0,1.0,0.826132595539093,5.89116859436035,347.049987792969,16.6289024353027,1.0,0.0,0.0,4.77128791809082,0.0,16.99338722229,0.0,70.0,668.212707519531,0.0,3.78574156761169,4.0,23.626106262207,0.0,0.0833333358168602,0.0,2.86263370513916,19.491943359375,0.0,0.0,0.0,0.0,763.8935546875,1.83369731903076,0.0,0.0,0.0,0.0,1025.51000976562,1.34748339653015,15.878604888916,0.5,0.0,828.128295898438,0.0,0.0,0.0,0.0,595.456604003906,0.0,1.0,0.0,0.0,0.399675220251083,0.0,2.67269611358643,0.0,0.491958558559418,0.0,0.0,0.0,0.458610892295837,0.0,0.0,0.0,7.50650358200073,0.0,0.214645639061928,4.00497007369995,0.0,0.5,0.0,2.61082291603088,0.0,0.0166666675359011,0.0,0.0,1.700852394104,2.0,0.0,0.0,0.0,1.07490825653076,0.0,0.0,0.0,0.0,0.0,0.652786493301392,0.0,0.0,0.0,0.0,0.0,10.5155553817749,0.425260156393051,0.0,1.0,0.301650315523148,0.0,0.0,0.0,4.67999982833862,-0.414921075105667,0.167229741811752,0.534522473812103,0.0,0.0,0.0,0.0,0.0,0.376870959997177,0.970983564853668,0.025000000372529,4.80735492706299,1.70845210552216,-0.319682866334915,,0.0,0.0678256303071976,0.0,0.0,0.0,2.593590259552,0.0,2.53439998626709,0.255493015050888,0.0683453157544136,3.10000276565552,0.0,0.0,185.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,314.0,0.0,0.0,,0.287457466125488,0.0,0.0,1.0,0.397697448730469,0.0,0.0,1.5,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.96540641784668,17.0,2.0,0.0,5.61932992935181,2.0,0.0,0.0,0.0,0.0,9.96625518798828,0.0 +InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0,4.3256983757019,0.0,0.0,1.0,0.492799282073975,3.53414583206177,252.020004272461,10.1344566345215,1.0,0.0,0.0,2.7127788066864,0.0,9.8303689956665,0.0,40.0,398.635314941406,0.0,1.73736357688904,4.0,11.9965543746948,0.0,0.0,0.0,1.37377345561981,9.99655437469482,0.0,0.0,0.0,0.0,424.212524414062,0.686886727809906,0.0,0.0,0.0,0.0,507.394927978516,0.117851130664349,4.49827718734741,0.0,0.0,383.210327148438,0.0,0.0,0.0,0.0,151.576354980469,0.0,0.0,0.0,0.0,0.257719904184341,0.0,0.333333343267441,0.0,0.228162154555321,0.0,0.0,0.0,0.194155588746071,0.0,0.0,0.0,5.29499959945679,0.0,0.164266422390938,2.72241473197937,0.0,0.5,0.0,1.77315974235535,0.0,0.0,0.0,0.0,1.11580193042755,0.0,0.0,0.0,0.0,0.603910386562347,0.0,1.0,0.0,0.0,0.0,0.368831038475037,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.19798356294632,0.0,1.0,0.133322894573212,0.0,0.0,0.0,3.23966932296753,-0.10201421380043,0.0226804614067078,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.0042715473100543,0.63245552778244,0.0,4.16992521286011,0.901047587394714,-0.000947181892115623,,0.0,0.0277777779847383,0.0,0.0,0.0,0.937443673610687,0.0,2.0,-0.0403131432831287,0.027377737686038,1.06903564929962,0.0,0.0,77.0,0.0,0.0,,0.0,0.0,0.0,0.0,90.0,0.0,0.0,35.25,0.0833333358168602,0.0,0.0,2.0,0.142258897423744,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.30192732810974,9.0,0.0,0.0,5.65685415267944,0.0,0.0,0.0,0.0,0.0,6.69023466110229,0.0 +InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.0,9.2708568572998,0.0,0.0,1.0,0.990399062633514,8.07782554626465,1179.02001953125,19.7199764251709,0.0,1.0,0.0,7.23502588272095,0.0,22.0247287750244,0.0,100.0,1412.80847167969,0.0,5.8915319442749,10.0,30.3294811248779,0.0,0.40432870388031,0.0,4.67290782928467,29.9971122741699,0.0,0.0,0.0,0.0,1666.41394042969,2.86039996147156,0.0,0.0,0.0,0.0,2350.83618164062,2.04972124099731,26.3294811248779,0.0,0.0,2253.35498046875,0.0,0.0,1.0,0.0,1887.90637207031,0.0,0.0,0.0,0.0,1.39080572128296,0.0,2.94168281555176,0.0,1.92098355293274,0.0,0.0,0.0,2.28311467170715,0.0,0.0,0.0,11.3226308822632,0.0,0.534113764762878,6.55828380584717,0.0,0.5,0.0,4.87072896957397,0.0,0.166297644376755,0.0,0.0,3.7508020401001,0.0,0.0,0.0,0.0,2.5759642124176,0.0,0.0,0.0,0.0,0.0,1.72290027141571,0.0,0.0,0.0,0.0,0.0,13.9591836929321,0.119629964232445,0.0,2.0,0.924260079860687,0.333333343267441,0.0,0.0,6.18549346923828,-0.0252768080681562,0.5450399518013,4.42956924438477,0.0,0.0,0.0,0.0,0.0,-0.0639302134513855,2.74635624885559,0.0333333350718021,5.24792766571045,2.97240233421326,0.0211740806698799,,0.0,0.164150029420853,0.0,0.0,0.0,4.86047220230103,0.0,2.88000011444092,0.00619213096797466,0.181379377841949,6.7983341217041,0.0,0.0,314.0,0.0,0.0,,0.0,1.0,0.0785674229264259,0.0,688.0,0.0,0.0,,0.451980829238892,0.0,0.0,2.0,0.532351434230804,2.0,0.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,14.4383573532104,29.0,0.0,0.0,14.3306255340576,0.0,2.0,0.0,0.0,0.0,13.2422761917114,0.0 +InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,0.0,30.7581310272217,0.0,0.0,0.923076927661896,7.14507865905762,29.67991065979,18210.1796875,79.5259628295898,9.0,4.0,0.525238394737244,23.9019260406494,0.0,78.1329498291016,0.0,344.0,4781.43408203125,0.0,19.3440189361572,0.0,120.710205078125,0.0,2.01844692230225,0.0,14.743631362915,148.128128051758,3.0,0.0,0.201184466481209,0.0,5630.22021484375,10.0000848770142,2.57018876075745,2.0,0.0,0.0,8122.3515625,6.86442995071411,161.290588378906,7.85780143737793,0.0,9444.3603515625,0.0,12.0,0.0,0.0,10029.58203125,0.0,5.0,0.0,0.0,7.03544282913208,0.0,0.0,0.0,10.2175445556641,0.0,0.0,8.43344783782959,12.8930768966675,0.0,0.0,0.0,41.5266075134277,0.0,3.93277454376221,23.4467678070068,0.19832518696785,0.479999989271164,0.0,19.9492092132568,0.0,0.69092470407486,0.0,0.0,14.0400400161743,0.0,0.0,0.0,0.0,10.3356018066406,0.0,0.0,0.0,0.0,0.0359928272664547,6.7848014831543,3.0,0.0,0.0,4.57831048965454,0.0,58.5696296691895,2.41405749320984,0.0,14.0,4.0680136680603,8.62070846557617,0.0,0.0,25.0956726074219,-1.02771043777466,2.3083975315094,16.1263046264648,0.0,0.0,0.0,0.0,0.0,-0.511655390262604,35.9142837524414,0.0,7.04439401626587,15.0467081069946,0.242509827017784,,5.77380418777466,0.0729258581995964,0.0,0.0,0.0,24.0956211090088,0.0,14.5880489349365,0.259362131357193,0.257648050785065,35.5588073730469,0.727928221225739,0.0,2593.0,0.0,0.0,,0.0,3.0,0.0,0.0,20549.0,0.0,0.0,,0.126311302185059,0.0,0.0,0.0,0.620830178260803,4.0,0.0,0.0,20.0,0.0,18.0,0.0,0.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,7.85652256011963,124.0,0.0,0.0,33.2530250549316,0.0,1.0,3.52173233032227,0.0,6.0,49.6367340087891,0.0 +InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,2.8938467502594,0.0,0.0,0.5,0.288675129413605,2.38962864875793,114.029998779297,12.847728729248,0.0,0.0,0.0,1.64384686946869,0.0,8.33452606201172,0.0,26.0,306.804779052734,0.0,1.12993609905243,0.0,11.9192867279053,0.0,0.0,0.0,0.288675129413605,5.33957052230835,0.0,0.0,0.0,0.0,315.960357666016,0.0,0.0,0.0,0.0,0.0,352.726928710938,0.0,0.0,0.0,0.0,90.0037307739258,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.212132036685944,0.0,0.0,0.0,0.224999994039536,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.20306777954102,0.0,0.150000005960464,2.31420826911926,0.0,0.333333343267441,0.0,1.55571103096008,0.0,0.0,0.0,0.0,0.956023514270782,0.0,0.0,0.0,0.0,0.597213566303253,0.0,0.0,0.0,0.0,0.0,0.150000005960464,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.155081227421761,0.0,0.0,0.0,0.0,0.0,0.0,1.63265311717987,-0.111370421946049,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0383092723786831,0.0,0.0559016987681389,3.58496260643005,0.40824830532074,-0.00447946460917592,,0.0,0.0750000029802322,1.0,0.0,0.0,0.433012694120407,0.0,0.979591846466064,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,,0.0,1.0,0.144337564706802,0.0,26.0,0.0,0.0,63.189998626709,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,4.40577745437622,0.0 +InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,0.0,11.7623872756958,0.0,0.0,0.857142865657806,2.52571153640747,11.072940826416,1249.13000488281,43.7022590637207,2.0,0.0,0.20412415266037,8.27371883392334,0.0,41.7238388061523,1.0,126.0,1853.30615234375,0.0,7.06861877441406,2.0,55.8752975463867,0.0,0.428855359554291,1.0,4.60740518569946,62.2293128967285,3.0,0.0,0.0833333358168602,0.0,2149.29907226562,3.05520129203796,1.42381393909454,1.0,0.0,0.0,3011.29174804688,1.57993817329407,65.7801742553711,1.35477125644684,0.0,2815.25830078125,0.0,3.0,0.0,0.0,2771.66064453125,0.0,1.0,0.0,0.0,1.78576791286469,0.0,5.50270652770996,0.0,2.69217920303345,0.0,0.0,0.0,2.76947522163391,0.0,0.0,0.0,14.7841377258301,0.0,0.919004142284393,8.55774307250977,0.0323152802884579,0.461538463830948,0.0,6.52495431900024,0.0,0.168718069791794,0.0,0.0,4.63880729675293,0.0,0.0,0.0,0.0,3.45616841316223,0.0,0.0,0.0,0.0,0.00932861771434546,1.95424389839172,0.0,0.0,0.0,0.0909090936183929,0.0,21.3017749786377,0.996331989765167,0.0,3.0,1.02455258369446,0.325904011726379,0.0,0.0,9.27392292022705,-0.759518623352051,0.471830099821091,0.757219970226288,0.0,0.0,0.0,0.0,0.0,0.681259274482727,4.031494140625,0.102062076330185,5.64385604858398,4.35770654678345,-0.659790098667145,,0.0,0.160363405942917,0.0,0.0,0.0,7.58908128738403,0.0,5.7362961769104,0.261423617601395,0.236408784985542,9.63293838500977,0.0,0.0,518.0,0.0,0.0,,0.0,3.0,0.117851130664349,0.0,1591.0,0.0,0.0,,0.19500832259655,0.0,0.0,2.0,0.473958820104599,0.0,0.0,3.63872194290161,3.0,3.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,37.0,0.0,0.0,3.46139478683472,0.0,0.0,0.0,0.0,0.0,18.6125202178955,0.0 +InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,5.37700986862183,0.0,0.0,0.666666686534882,0.538451671600342,4.61657905578613,251.020004272461,12.1344566345215,0.0,0.0,0.0,3.93315386772156,0.0,12.6644620895386,0.0,56.0,595.802307128906,0.0,3.25998306274414,6.0,17.1627388000488,0.0,0.164266422390938,0.0,2.51337766647339,16.7162055969238,0.0,0.0,0.0,0.0,682.7578125,1.37143313884735,0.0,0.0,0.0,0.0,906.518859863281,0.810480415821075,10.1624612808228,0.0,0.0,791.765808105469,0.0,1.0,0.0,0.0,412.060852050781,0.0,1.0,0.0,0.0,0.427669137716293,0.0,2.38110160827637,0.0,0.560443699359894,0.0,0.0,0.0,0.575951874256134,0.0,0.0,0.0,5.85852861404419,0.0,0.203784748911858,3.40477132797241,0.0,0.400000005960464,0.0,2.35225987434387,0.0,0.0330676548182964,0.0,0.0,1.6114194393158,2.0,0.0,0.0,0.0,1.08810913562775,0.0,0.0,0.0,0.0,0.0,0.688445866107941,0.0,0.0,0.0,0.0,0.0,7.63888883590698,0.145211145281792,0.0,0.0,0.288767278194427,0.0,0.0,0.0,3.1640625,-0.0519559197127819,0.136331960558891,0.0,0.0,0.0,0.0,0.0,0.0,-0.0577422901988029,0.0,0.0,4.45943164825439,1.44017744064331,0.0552068054676056,,0.0,0.0455728359520435,0.0,0.0,0.0,2.34362530708313,0.0,1.451247215271,-0.0147868348285556,0.0585863515734673,3.03280854225159,0.0,0.0,99.0,0.0,0.0,,0.0,0.0,0.0,0.0,140.0,0.0,0.0,,0.151374712586403,0.0,0.0,1.0,0.27130451798439,0.0,0.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,6.28816270828247,15.0,0.0,0.0,8.30252838134766,1.0,0.0,0.0,0.0,0.0,7.68179845809937,0.0 +InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,0.0,6.63022899627686,0.0,1.0,0.800000011920929,1.01474142074585,5.7958869934082,394.040008544922,23.6216793060303,0.0,0.0,0.0,4.14483785629272,0.0,16.9482917785645,0.0,64.0,737.130737304688,0.0,2.99296975135803,4.0,22.0000343322754,0.0,0.117851130664349,0.0,2.11055469512939,23.2123699188232,1.0,0.0,0.0,0.0,803.393310546875,1.26173257827759,0.125,1.0,0.0,0.0,1004.70336914062,0.908465802669525,19.3980274200439,0.0,0.0,920.323181152344,0.0,2.0,0.0,0.0,690.297912597656,0.0,1.0,0.0,0.0,0.527670443058014,0.0,2.00414514541626,0.0,0.615215361118317,0.0,0.0,0.0,0.546553790569305,0.0,0.0,0.0,8.45307636260986,0.0,0.330037713050842,4.60164880752563,0.0,0.444444447755814,0.0,3.02995920181274,0.0,0.0240562614053488,0.0,0.0,1.84429216384888,0.0,0.0,0.0,0.0,1.14014768600464,0.0,0.0,0.0,0.0,0.0,0.666793763637543,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.331208080053329,0.0,1.0,0.308752596378326,0.0,0.0,0.0,5.77777767181396,-0.119613744318485,0.190750971436501,0.995267927646637,0.0,0.0,0.0,0.0,0.0,-0.0664068609476089,1.19389832019806,0.0,4.80735492706299,1.73148417472839,0.0441802777349949,,0.0,0.0277777779847383,0.0,0.0,0.0,2.31310272216797,0.0,3.96000003814697,-0.00586217548698187,0.0263114888221025,2.45899152755737,0.0,0.0,186.0,0.0,0.0,,0.0,2.0,0.0,0.0,336.0,0.0,0.0,49.6599998474121,0.0833333358168602,0.0,0.0,2.0,0.107038088142872,1.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,4.25141477584839,17.0,0.0,0.0,9.17985534667969,0.0,0.0,0.0,0.0,1.0,10.5520420074463,0.0 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0,8.77572727203369,0.0,6.0,0.5,2.89746475219727,9.94612407684326,619.070007324219,66.0509872436523,1.0,0.0,0.291666656732559,10.3291788101196,0.0,35.3746070861816,0.0,134.0,2440.63012695312,0.0,8.91876316070557,0.0,76.7012634277344,0.0,2.50705695152283,0.0,7.42002296447754,143.923767089844,0.0,0.0,0.857122421264648,0.0,3334.74438476562,5.76198387145996,0.0,0.0,0.0,0.0,5913.23291015625,4.07086277008057,115.977783203125,0.0,0.0,5680.6748046875,0.0,0.0,0.0,0.0,3583.46484375,0.0,0.0,0.0,0.0,9.88798713684082,0.0,12.9486093521118,0.0,17.6573753356934,0.0,0.0,10.8432235717773,29.6060199737549,0.0,0.0,0.0,13.8828172683716,0.0,2.91401886940002,8.51693153381348,0.324377715587616,0.333333343267441,0.0,9.5818338394165,0.0,2.77244281768799,0.0,0.0,10.0797109603882,0.0,0.0,0.0,0.0,8.34370040893555,0.0,0.0,0.0,0.0,1.02878987789154,6.72481441497803,3.0,0.0,0.0,0.0,0.0,11.6370506286621,0.419459044933319,0.0,0.0,5.05574607849121,0.0,0.0,0.136082768440247,2.68698358535767,-0.074646882712841,3.38407611846924,0.0,0.0,0.0,0.157134845852852,0.0,0.0,-0.100369319319725,0.0,0.275412440299988,5.24792766571045,9.52286720275879,-0.0783612951636314,,0.0,1.21997487545013,0.0,0.0,0.0,17.3216762542725,0.0,0.79778391122818,0.0778457894921303,3.18710446357727,29.225736618042,2.38110160827637,0.235702261328697,228.0,0.0,0.0,,0.272165536880493,2.0,0.319035589694977,0.0,520.0,0.0,0.0,12.5299997329712,1.53473019599915,0.0,0.0,0.0,3.69101715087891,2.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,46.0,0.0,0.0,4.0,0.0,0.0,0.908560276031494,0.0,1.0,13.5330152511597,0.0 +InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,,9.24803733825684,,,1.0,2.65470051765442,9.4462833404541,520.059997558594,59.3382377624512,,0.0,0.333333343267441,7.34388542175293,0.0,31.0907783508301,,106.0,1788.92126464844,,5.27759647369385,8.0,69.7966995239258,0.0,1.51036298274994,,4.07032012939453,64.6417007446289,,0.0,0.705341815948486,,2118.89111328125,2.62091851234436,0.0,0.0,,,3077.27563476562,1.85684418678284,60.6526908874512,0.0,,3252.53540039062,,1.0,0.0,,2800.99780273438,,1.0,0.0,,3.2610764503479,0.0,1.53261888027191,,4.27517080307007,,0.0,3.18108296394348,5.03488159179688,,,,13.7354831695557,0.0,2.46805334091187,7.45107460021973,0.392416596412659,0.5,0.0,7.37605953216553,0.0,0.788515388965607,,0.0,4.25868463516235,0.0,,0.0,,2.78280520439148,0.0,0.0,,,0.380554795265198,1.83735752105713,2.0,,0.0,0.0,,16.3718814849854,0.292380005121231,,0.0,1.0295535326004,0.0,0.0,0.0,6.01171875,-0.0997495949268341,0.785712778568268,0.0,,,0.0,,,-0.0886950492858887,0.0,0.0,5.32192802429199,5.67183017730713,0.0762806907296181,,0.0,0.0555555559694767,,0.0,0.0,8.12655830383301,,3.27662110328674,0.0340955592691898,0.0907718539237976,11.0436019897461,1.0,0.0,301.0,0.0,0.0,,0.0,0.0,0.0,0.0,744.0,0.0,,20.2299995422363,0.16666667163372,0.0,,4.0,0.25,0.0,,0.0,10.0,0.0,0.0,0.0,0.0,0.0,,,,3.0,,0.0,,0.0,8.69190216064453,35.0,0.0,0.0,12.3619976043701,0.0,0.0,5.49271249771118,,0.0,14.9662551879883, +InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.0,7.50483703613281,0.0,1.0,1.0,1.78617906570435,7.3335337638855,721.039978027344,25.6216793060303,1.0,0.0,0.20412415266037,5.99384927749634,0.0,20.5017585754395,0.0,84.0,996.79443359375,0.0,4.12720775604248,4.0,31.2838649749756,0.0,0.603553414344788,0.0,3.02738237380981,32.6190643310547,1.0,0.0,0.117851130664349,0.0,1148.994140625,1.78807926177979,0.0,1.0,0.0,0.0,1594.14123535156,1.10520613193512,19.72265625,0.333333343267441,0.0,1359.8828125,0.0,4.0,0.0,0.0,913.11376953125,0.0,0.0,0.0,0.0,1.69994032382965,0.0,1.31037068367004,0.0,1.79290997982025,0.0,0.0,1.10520946979523,1.7035984992981,0.0,0.0,0.0,10.1212186813354,0.0,1.33302557468414,5.56661176681519,0.176776692271233,0.5,0.0,4.99769687652588,0.0,0.190184742212296,0.0,0.0,3.02722191810608,0.0,0.0,0.0,0.0,1.79151511192322,0.0,0.0,0.0,0.0,0.0322748608887196,1.13378620147705,1.0,0.0,0.0,0.0,0.0,12.4567470550537,0.316101491451263,0.0,2.0,0.570277631282806,0.5,0.0,0.0,4.7039999961853,-0.0859251767396927,0.344573110342026,2.32680511474609,0.0,0.0,0.0,0.0,0.0,-0.0724493190646172,1.53261888027191,0.0322748608887196,5.0,3.78752446174622,-0.0190187152475119,,2.0,0.128325432538986,0.0,0.0,0.0,4.76312971115112,0.0,2.6514048576355,0.0136800352483988,0.176137447357178,5.45409536361694,0.0,0.0,214.0,0.0,0.0,,0.0,1.0,0.0833333358168602,1.0,436.0,0.0,0.0,,0.392258912324905,0.0,0.0,2.0,0.603056311607361,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,5.51854038238525,23.0,0.0,0.0,7.22055578231812,0.0,1.0,1.52020657062531,0.0,2.0,11.7591485977173,0.0 +InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,6.79122352600098,0.0,0.0,1.0,0.538451671600342,5.23615217208862,1043.03002929688,21.2622108459473,0.0,0.0,0.0,4.20165205001831,0.0,18.1702175140381,0.0,62.0,964.311828613281,0.0,3.43205499649048,0.0,24.3916702270508,0.0,0.164266422390938,0.0,2.11403369903564,22.8344020843506,1.0,0.0,0.0,0.0,1049.00427246094,1.08106076717377,0.0,0.0,1.0,0.0,1281.53381347656,0.597758710384369,23.670093536377,0.0,0.0,1282.19982910156,0.0,4.0,0.0,0.0,1063.06201171875,0.0,0.0,0.0,0.0,0.930532336235046,0.0,0.5,0.0,1.62101149559021,0.0,0.0,0.0,1.89332687854767,0.0,0.0,0.0,10.1073045730591,0.0,0.332189947366714,6.71126556396484,0.0,0.5,0.0,4.99203586578369,0.0,0.0912870913743973,0.0,0.0,3.62861251831055,0.0,0.0,0.0,0.0,2.82641243934631,0.0,0.0,0.0,0.0,0.0,1.89902973175049,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.206883445382118,0.0,2.0,0.932142496109009,0.16666667163372,0.0,0.0,6.47750854492188,-0.173496082425117,0.497749954462051,3.22427701950073,0.0,0.0,0.0,0.0,0.0,0.13592617213726,1.17348229885101,0.0,4.80735492706299,1.4800351858139,-0.0589711889624596,,0.0,0.102062076330185,0.0,0.0,0.0,2.53214144706726,0.0,3.59183669090271,-0.0123607590794563,0.0456435456871986,2.84669256210327,0.0,0.0,166.0,0.0,0.0,,0.0,1.0,0.0,0.0,312.0,0.0,0.0,45.6100006103516,0.102062076330185,0.0,0.0,0.0,0.0589255653321743,0.0,0.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.47801208496094,18.0,0.0,0.0,5.72054958343506,0.0,1.0,0.0,0.0,7.0,10.3889055252075,0.0 +InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,0.0,24.9674968719482,0.0,0.0,1.0,3.81543040275574,22.7149143218994,13732.099609375,59.330207824707,7.0,0.0,0.0,19.882884979248,0.0,62.8120269775391,0.0,280.0,4053.92041015625,0.0,17.3329181671143,0.0,92.1873321533203,0.0,1.08385252952576,0.0,13.3954973220825,109.175727844238,2.0,0.0,0.0,0.0,4873.24755859375,10.2548580169678,0.16666667163372,1.0,0.0,0.0,7144.12158203125,7.71327543258667,117.448631286621,1.70726346969604,0.0,7900.41064453125,0.0,5.0,0.0,0.0,8123.552734375,0.0,0.0,0.0,0.0,6.30499792098999,0.0,34.8324012756348,0.0,10.1143884658813,0.0,0.0,0.0,12.975754737854,0.0,0.0,0.0,33.7061424255371,0.0,2.58977150917053,20.9154663085938,0.0,0.5,0.0,17.816722869873,0.0,0.661710023880005,0.0,0.0,14.7712125778198,0.0,0.0,0.0,0.0,12.1254825592041,0.0,0.0,0.0,0.0,0.0,8.87255191802979,0.0,0.0,0.0,2.69164729118347,0.0,41.6288070678711,1.50054204463959,0.0,9.0,6.41000366210938,3.21792125701904,0.0,0.0,18.5077667236328,-0.788875102996826,4.71031808853149,12.9379262924194,0.0,0.0,0.0,0.0,0.0,-0.119252011179924,21.8418560028076,0.174792468547821,6.70043992996216,9.6259937286377,0.304907441139221,,0.0,0.498836576938629,0.0,0.0,0.0,16.4267921447754,0.0,9.10374546051025,-0.143466517329216,0.919857561588287,22.7113475799561,0.0,0.0,1859.0,0.0,0.0,,0.0,2.0,0.174792468547821,0.0,11085.0,0.0,0.0,,0.562429130077362,0.0,0.0,0.0,1.15940546989441,1.0,0.0,0.0,22.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,13.6295986175537,97.0,0.0,0.0,47.6883773803711,0.0,1.0,0.0,0.0,13.0,37.2664909362793,0.0 +InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,0.0,12.1258974075317,0.0,0.0,1.0,0.816496610641479,9.37545204162598,3625.07006835938,27.5199165344238,0.0,0.0,0.0,5.56294870376587,0.0,25.6618518829346,0.0,98.0,1259.99682617188,0.0,3.75682210922241,0.0,27.8246688842773,0.0,0.0,0.0,2.53147435188293,23.3294811248779,0.0,0.0,0.0,0.0,1248.67919921875,1.70163440704346,0.0,0.0,0.0,0.0,1254.91662597656,1.14073717594147,22.3294811248779,0.0,0.0,1154.26879882812,0.0,4.0,0.0,0.0,1100.14270019531,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0500000007450581,0.0,0.0721687823534012,0.0,0.0,0.0,0.0510310381650925,0.0,0.0,0.0,15.9684085845947,0.0,0.144337564706802,9.99156379699707,0.0,0.5,0.606540024280548,6.67354440689087,0.0,0.0,0.0,1.57772159576416,4.19156122207642,0.0,0.0,0.0,0.0,2.73532772064209,0.0,2.0,0.0,0.0,0.0,1.77255725860596,0.0,0.0,0.0,0.0,0.0,25.0,0.274783402681351,0.0,0.0,1.13911056518555,0.0,0.0,0.0,20.3136005401611,-0.218885973095894,0.724666953086853,0.0,0.0,0.0,0.0,0.0,0.0,0.112157717347145,0.0,0.0,5.64385604858398,0.577350258827209,-0.0243804603815079,,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,24.0,-0.0056712687946856,0.0,0.288675129413605,0.0,0.0,812.0,0.0,0.0,,0.0,2.0,0.0,0.0,2556.0,2.0,0.0,135.830001831055,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.264566838741302,12.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,25.3299427032471,22.0,0.0,0.0,3.79973816871643,0.0,0.0,0.0,0.0,16.0,18.589729309082,0.0 +InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,0.0,8.56332206726074,0.0,0.0,0.800000011920929,1.5391491651535,7.22399759292603,919.080017089844,33.596019744873,4.0,0.0,0.176776692271233,5.762855052948,0.0,33.5159034729004,0.0,84.0,869.664733886719,0.0,4.08243799209595,1.0,41.8570594787598,0.0,0.0,0.0,2.90325617790222,37.747444152832,0.0,0.0,0.0,0.0,964.767272949219,2.05535864830017,0.0,0.0,0.0,1.0,1257.43005371094,1.38643383979797,34.4238166809082,0.0,0.0,1253.1337890625,0.0,6.0,0.0,0.0,1124.89099121094,1.0,0.0,0.0,0.0,1.9523332118988,0.0,1.5,0.0,1.91710007190704,0.0,0.0,0.0,1.33725345134735,0.0,0.0,0.0,12.5853700637817,0.0,1.08899080753326,8.03929996490479,0.111803397536278,0.444444447755814,0.0,6.29980134963989,0.0,0.0,0.0,0.0,4.40957260131836,0.0,0.0,0.0,0.0,1.98976969718933,0.0,0.0,0.0,0.0,0.0,1.13548028469086,0.0,0.0,0.0,1.85314404964447,0.0,16.0555553436279,0.716269195079803,0.0,4.0,0.719065248966217,0.82765132188797,0.0,0.0,7.55555534362793,-0.600860714912415,0.464937120676041,2.711505651474,0.0,0.0,0.0,0.0,0.0,0.544182002544403,2.74012207984924,0.0,5.16992521286011,2.90192127227783,-0.60090571641922,,0.0,0.0144337564706802,0.0,0.0,0.0,4.04285860061646,0.0,4.89795923233032,0.488565593957901,0.0219913199543953,4.09754276275635,0.0,0.0,246.0,0.0,0.0,,0.0,0.0,0.0,0.0,624.0,0.0,0.0,,0.0680413842201233,0.0,0.0,3.0,0.144337564706802,0.0,0.0,0.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.766309440135956,25.0,0.0,0.0,4.24583578109741,2.0,0.0,0.0,0.0,2.0,13.5960121154785,0.0 +InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.0,9.54444217681885,0.0,1.0,1.0,1.22447776794434,7.86549377441406,1301.05004882812,29.98166847229,0.0,0.0,0.0,6.23383712768555,0.0,23.4468479156494,0.0,92.0,1321.29565429688,0.0,4.74863576889038,3.0,30.7475833892822,0.0,0.252697080373764,0.0,3.86135578155518,37.5338325500488,1.0,0.0,0.0,0.0,1494.05212402344,2.59209585189819,0.16666667163372,2.0,0.0,0.0,1992.24499511719,1.44309151172638,38.8378868103027,0.0,0.0,2230.36181640625,0.0,4.0,0.0,0.0,2142.54907226562,0.0,1.0,0.0,0.0,1.15082085132599,0.0,3.83851957321167,0.0,1.68115019798279,0.0,0.0,0.0,2.12728905677795,0.0,0.0,0.0,12.944260597229,0.0,0.503632485866547,7.25168132781982,0.0,0.5,0.0,4.7013840675354,0.0,0.0882295519113541,0.0,0.0,3.31982350349426,0.0,0.0,0.0,0.0,2.22554612159729,0.0,0.0,0.0,0.0,0.0,1.53277182579041,0.0,0.0,0.0,0.0,0.0,18.0499992370605,0.416776895523071,0.0,3.0,0.855477392673492,0.412740916013718,0.0,0.0,9.1065092086792,-0.256559491157532,0.431746631860733,4.80700492858887,0.0,0.0,0.0,0.0,0.0,0.0830602720379829,3.88363003730774,0.0,5.32192802429199,2.72371745109558,-0.0597901903092861,,0.0,0.0240562614053488,0.0,0.0,0.0,4.30002307891846,0.0,5.05785131454468,0.0419205911457539,0.0447789765894413,6.31482791900635,0.0,0.0,250.0,0.0,0.0,,0.0,2.0,0.0,0.0,777.0,0.0,0.0,52.9000015258789,0.0680413842201233,0.0,0.0,3.0,0.135508760809898,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,6.41050004959106,30.0,0.0,0.0,12.629186630249,0.0,1.0,0.0,0.0,4.0,15.1209554672241,0.0 +InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.0,9.02098560333252,0.0,0.0,0.800000011920929,1.71992516517639,8.05069637298584,682.080017089844,40.3637847900391,2.0,0.0,0.176776692271233,7.36457443237305,0.0,40.1371078491211,0.0,98.0,1300.15625,0.0,5.25214529037476,4.0,55.0812911987305,0.0,0.36982524394989,0.0,3.74999094009399,49.0133743286133,2.0,0.0,0.0,0.0,1524.54992675781,2.60920023918152,0.25,2.0,1.0,1.0,2135.51782226562,1.76668429374695,40.2656517028809,0.666666686534882,0.0,2038.60131835938,0.0,0.0,0.0,0.0,1513.23364257812,1.0,0.0,0.0,0.0,4.90544033050537,0.0,4.24264049530029,0.0,4.91610479354858,0.0,0.0,0.0,3.25735235214233,0.0,0.0,0.0,12.8878450393677,0.0,2.5055718421936,9.56334209442139,0.335410207509995,0.444444447755814,0.0,10.1479082107544,0.0,0.079460509121418,0.0,0.0,8.28730201721191,0.0,0.0,0.0,0.0,4.34345674514771,0.0,0.0,0.0,0.0,0.0,2.91153860092163,0.0,0.0,0.0,0.5,0.0,15.3900003433228,0.619929730892181,0.0,2.0,2.15002489089966,0.25,0.0,0.0,6.18549346923828,-0.436201840639114,1.42089140415192,1.369793176651,0.0,0.0,0.0,0.0,0.0,0.414814949035645,1.23442685604095,0.0279508493840694,5.24792766571045,4.3177433013916,-0.507419466972351,,0.0,0.102638646960258,0.0,0.0,0.0,6.15716695785522,0.0,3.02958583831787,0.377645134925842,0.149904772639275,6.82261848449707,0.0,0.0,283.0,0.0,0.0,,0.0,2.0,0.0641500279307365,0.0,701.0,0.0,0.0,,0.347716152667999,0.0,0.0,2.0,0.624990701675415,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.28426074981689,31.0,0.0,0.0,8.50282955169678,0.0,1.0,0.0,0.0,1.0,14.0436058044434,0.0 +InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0,13.5656108856201,0.0,0.0,0.888888895511627,1.15181839466095,10.5544385910034,3600.0400390625,31.0978755950928,2.0,0.0,0.0,8.48372745513916,0.0,29.9925518035889,0.0,124.0,1593.48608398438,0.0,6.11735105514526,4.0,37.5414886474609,0.0,0.248005643486977,0.0,4.73459577560425,42.6492881774902,2.0,0.0,0.0,0.0,1729.32397460938,2.94688487052917,0.200000002980232,2.0,0.0,0.0,2116.28857421875,1.70861983299255,43.9776573181152,1.26491105556488,0.0,2239.41625976562,0.0,6.0,0.0,0.0,2128.32373046875,0.0,0.0,0.0,0.0,1.36898148059845,0.0,5.00828838348389,0.0,1.51242673397064,0.0,0.0,0.0,1.42923772335052,0.0,0.0,0.0,18.1681632995605,0.0,0.635919213294983,10.9991140365601,0.0,0.470588237047195,0.0,7.57551145553589,0.0,0.0448895953595638,0.0,0.0,5.35370397567749,0.0,0.0,0.0,0.0,3.17791032791138,0.0,0.0,0.0,0.0,0.0,2.07339024543762,0.0,0.0,0.0,0.200000002980232,0.0,26.0357151031494,0.536179184913635,0.0,4.0,1.06930863857269,0.544508993625641,0.0,0.0,15.7889270782471,-0.325496315956116,0.457961708307266,8.30852031707764,0.0,0.0,0.0,0.0,0.0,0.176267266273499,3.53208184242249,0.0,5.80735492706299,2.93108129501343,-0.079048827290535,,0.0,0.0277777779847383,0.0,0.0,0.0,4.20715475082397,0.0,10.053539276123,-0.295006543397903,0.0277777779847383,5.50676584243774,0.0,0.0,690.0,0.0,0.0,,0.0,2.0,0.0,0.0,2388.0,0.0,0.0,52.5999984741211,0.0833333358168602,0.0,0.0,2.0,0.0962250456213951,0.0,0.0,0.0,12.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,16.3074645996094,38.0,0.0,0.0,19.6782150268555,0.0,0.0,0.0,0.0,10.0,20.777811050415,0.0 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,,3.9318516254425,,,0.666666686534882,0.20412415266037,2.91228413581848,268.0,8.0,,0.0,0.0,2.30209517478943,,8.0,,34.0,380.579162597656,,1.59538793563843,5.0,9.0,0.0,0.0,,1.10517168045044,7.0,,0.0,0.0,,395.764465332031,0.348461717367172,0.0,0.0,,,444.308013916016,0.144337564706802,3.0,0.0,,321.839263916016,,1.0,0.0,,118.681030273438,,,0.0,,0.253933906555176,0.0,0.0,,0.253933906555176,,0.0,0.0,,,,,5.09385824203491,0.0,0.117851130664349,2.97134375572205,0.0,0.400000005960464,0.0,1.83915197849274,0.0,0.0,,0.0,1.25107300281525,0.0,,0.0,,0.713712811470032,0.0,0.0,,,0.0,0.407100260257721,0.0,,0.0,0.0,,6.125,0.0,,1.0,0.123928338289261,0.0,0.0,0.0,3.11111116409302,0.0,0.0453609228134155,2.00414514541626,,,0.0,,,0.0,0.5,0.0,4.0,0.492799282073975,0.0,,0.0,0.0320750139653683,,0.0,0.0,0.594861328601837,,1.79999995231628,0.0,0.0226804614067078,0.492799282073975,0.0,0.0,60.0,,,,0.0,0.0,0.0,0.0,64.0,,,0.0,0.102062076330185,0.0,,1.0,0.0721687823534012,0.0,,0.0,6.0,,0.0,,0.0,0.0,,,,1.0,,,,,7.73231601715088,7.0,,,3.96540641784668,,,0.0,,1.0,5.81999111175537, +InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,0.0,6.09222412109375,0.0,1.0,1.0,1.09929239749908,5.62678480148315,328.040008544922,23.0361614227295,1.0,0.0,0.0,3.72395634651184,0.0,16.2801055908203,0.0,60.0,647.093994140625,0.0,2.70435452461243,3.0,23.3384037017822,0.0,0.117851130664349,0.0,2.00735235214233,21.4486885070801,1.0,0.0,0.0,0.0,709.633483886719,1.305624127388,0.5,1.0,0.0,0.0,898.19140625,0.440141081809998,15.8997507095337,0.666666686534882,0.0,783.669677734375,0.0,2.0,0.0,0.0,507.055877685547,0.0,1.0,0.0,0.0,0.613013684749603,0.0,2.18224716186523,0.0,0.746724545955658,0.0,0.0,0.0,0.744565606117249,0.0,0.0,0.0,7.83676099777222,0.0,0.4567950963974,4.07906436920166,0.0,0.5,0.0,3.02866840362549,0.0,0.0340206921100616,0.0,0.0,1.7232232093811,0.0,0.0,0.0,0.0,1.14091062545776,0.0,0.0,0.0,0.0,0.0,0.62962019443512,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.431991249322891,0.0,1.0,0.338086396455765,0.0,0.0,0.0,5.02422142028809,-0.181844308972359,0.0813190042972565,1.27788615226746,0.0,0.0,0.0,0.0,0.0,-0.161447212100029,1.70914804935455,0.0,4.70043992996216,1.64910209178925,0.179715439677238,,0.0,0.0240562614053488,0.0,0.0,0.0,2.01554727554321,0.0,3.70370364189148,-0.0714268684387207,0.0611544251441956,2.54828882217407,0.0,0.0,155.0,0.0,0.0,,0.0,1.0,0.0,0.0,266.0,0.0,0.0,46.5299987792969,0.0680413842201233,0.0,0.0,3.0,0.184195280075073,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.33481526374817,15.0,0.0,0.0,7.61591911315918,0.0,0.0,0.0,0.0,1.0,9.84493541717529,0.0 +InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,0.0,16.5787372589111,0.0,1.0,1.0,3.35943198204041,15.6707019805908,2291.09008789062,50.2622680664062,2.0,0.0,0.288675129413605,11.8141860961914,0.0,42.8561096191406,0.0,178.0,2124.35913085938,0.0,9.32054233551025,12.0,66.4170913696289,0.0,0.866504967212677,0.0,7.36962747573853,69.3166122436523,1.0,1.0,0.144337564706802,3.0,2447.35620117188,4.78556680679321,0.0,1.0,0.0,0.0,3305.8134765625,3.23324394226074,66.4940414428711,0.534522473812103,0.0,3428.24951171875,0.0,3.0,0.0,0.0,3203.98608398438,0.0,0.0,1.0,0.0,1.99712836742401,0.0,10.8246412277222,0.0,2.18428802490234,0.0,0.0,1.68768727779388,2.40214872360229,0.0,0.0,0.0,19.5999984741211,0.0,1.20931839942932,11.022518157959,0.0134987309575081,0.5,0.0,8.39924049377441,0.0,0.199823915958405,0.0,0.16666667163372,5.33173513412476,0.0,0.0,0.0,0.0,3.43300366401672,0.0,0.0,0.0,0.0,0.00449957698583603,2.23324537277222,1.0,0.0,0.0,0.200000002980232,0.0,29.5544185638428,0.913738548755646,0.0,2.0,1.20035684108734,0.5,0.0,0.0,13.6930475234985,-0.448794305324554,0.622400879859924,3.13917946815491,0.0,0.0,0.0,0.0,0.0,-0.0882050916552544,4.68361234664917,0.0,6.12928295135498,5.99612665176392,0.322341710329056,,0.25,0.0839090570807457,0.0,0.0,0.0,8.18830871582031,0.0,8.77198314666748,-0.365915447473526,0.0918058082461357,10.7099618911743,0.0,0.0,1011.0,0.0,1.0,,0.0,1.0,0.0,0.0,4160.0,0.0,0.0,71.3499984741211,0.253436774015427,0.0,0.0,6.0,0.329381465911865,0.0,0.0,0.0,18.0,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,14.5121641159058,54.0,0.0,0.0,24.5746726989746,0.0,0.0,1.45966744422913,0.0,0.0,25.5872116088867,0.0 +InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,0.0,17.2780952453613,0.0,0.0,1.0,2.54052472114563,15.703540802002,1876.11999511719,43.2212219238281,1.0,0.0,0.0,13.1640119552612,0.0,43.8993301391602,0.0,188.0,2217.7119140625,0.0,10.7105731964111,12.0,62.2516403198242,0.0,0.793623507022858,0.0,8.72226715087891,70.2455520629883,4.0,0.0,0.0,0.0,2629.61938476562,6.16128015518188,1.85661208629608,1.0,0.0,0.0,3707.36401367188,4.63225984573364,67.7951889038086,0.686807036399841,0.0,3996.28662109375,0.0,0.0,0.0714285746216774,0.0,3615.015625,0.0,2.0,0.0,0.0,1.63616645336151,0.0,14.1615562438965,0.0,2.03839635848999,0.0,0.0,0.0,2.28320217132568,0.0,0.0,0.0,18.5999393463135,0.0,0.811091959476471,10.2956247329712,0.0,0.5,0.0,7.36811017990112,0.0,0.12332459539175,0.0,0.0,5.14262294769287,2.0,0.0,0.0,0.0,3.42178750038147,0.0,0.0,0.0,0.0,0.0,2.27375292778015,0.0,0.0,0.0,0.0,0.0,28.994083404541,0.658018171787262,0.0,1.0,1.21420633792877,0.0,0.0,0.0,13.3752069473267,-0.141242936253548,0.70404839515686,1.49184441566467,0.0,0.0,0.0,0.0,0.0,-0.138969093561172,1.7211811542511,0.0,6.16992521286011,6.22369956970215,-0.1347716152668,,0.0,0.0976540148258209,0.0,0.0,0.0,9.09249496459961,0.0,7.15856647491455,-0.0217543486505747,0.132100954651833,12.8051338195801,0.0,0.0,943.0,0.0,0.0,,0.0,1.0,0.0,0.0,4182.0,0.0,0.0,178.410003662109,0.280068963766098,0.0,0.0,8.0,0.517360031604767,0.0,0.0,0.965489387512207,19.0,0.0,0.0,0.0,0.930241763591766,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,2.0,11.7611560821533,61.0,0.0,0.0,28.1874618530273,0.0,0.0,0.0,0.0,0.0,25.8192615509033,0.0 +InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,0.0,14.4735651016235,0.0,1.0,1.0,1.87707018852234,12.7550821304321,2046.05004882812,40.3961486816406,2.0,0.0,0.0,10.1120710372925,0.0,35.7783813476562,0.0,150.0,1948.3681640625,,8.53294658660889,13.0,50.5008659362793,0.0,0.328567415475845,0.0,6.44185304641724,53.2761383056641,1.0,1.0,0.0,0.0,2230.51098632812,3.89177227020264,0.0,1.0,0.0,0.0,2973.07421875,3.02065110206604,52.4316711425781,0.534522473812103,0.0,3051.01879882812,0.0,2.0,0.0,,2863.61865234375,0.0,0.0,1.0,,1.71170926094055,0.0,9.47431087493896,0.0,2.17175650596619,,0.0,0.0,2.24169683456421,0.0,0.0,,17.54345703125,0.0,1.041219830513,10.0389051437378,0.0,0.5,0.0,7.64330530166626,0.0,0.144641861319542,,0.0,4.89270734786987,0.0,0.0,0.0,,3.31338143348694,0.0,0.0,,,0.0,2.07508087158203,0.0,0.0,0.0,0.200000002980232,0.0,24.638671875,0.577065408229828,,2.0,1.06729102134705,0.5,0.0,0.0,12.2963762283325,-0.263359725475311,0.698325932025909,3.71375250816345,0.0,0.0,0.0,,0.0,-0.0341635495424271,4.50565052032471,0.0,5.90689039230347,3.93352317810059,0.0911571979522705,,0.0,0.087630569934845,0.0,0.0,0.0,6.58551979064941,,7.25925922393799,-0.164108142256737,0.088006854057312,8.28720951080322,0.0,0.0,768.0,0.0,1.0,,0.0,1.0,0.0,0.0,2659.0,0.0,,59.3199996948242,0.268728733062744,0.0,0.0,5.0,0.310652732849121,0.0,0.0,0.0,17.0,0.0,3.0,0.0,0.0,0.0,0.0,,0.0,4.0,0.0,0.0,0.0,0.0,17.0665702819824,45.0,0.0,0.0,26.4306735992432,0.0,0.0,0.0,0.0,0.0,21.5098609924316,0.0 +InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.0,14.7261657714844,0.0,0.0,1.0,3.11484742164612,14.0650482177734,2670.07006835938,35.1778411865234,3.0,1.0,0.353553384542465,10.1158876419067,1.0,36.5707473754883,0.0,158.0,1768.16284179688,0.0,8.48501682281494,9.0,51.9783363342285,0.0,0.365856766700745,0.0,6.22382640838623,49.0339584350586,1.0,0.0,0.0,0.0,2007.46813964844,3.89522290229797,0.0,2.0,0.0,0.0,2703.78735351562,2.68826079368591,46.5877494812012,0.543690204620361,0.0,2500.40942382812,0.0,6.0,0.0,0.0,2225.73559570312,0.0,0.0,0.0,0.0,1.48396611213684,0.0,4.62200021743774,0.0,1.8530216217041,0.0,0.0,1.00445079803467,1.88126122951508,0.0,0.0,0.0,18.4552440643311,0.0,1.75288069248199,9.96877574920654,0.20412415266037,0.5,0.0,8.04972076416016,0.0,0.0797523185610771,0.0,0.0,4.24792098999023,0.0,0.0,0.0,0.0,2.79903936386108,0.0,0.0,0.0,0.0,0.0,1.72210669517517,1.0,0.0,0.0,0.400594353675842,0.0,25.6198348999023,0.634373247623444,0.0,5.0,0.795661985874176,1.42173683643341,0.0,0.0,11.9234399795532,-0.267741829156876,0.420658826828003,6.40968894958496,0.0,0.0,0.0,0.0,0.0,-0.0258137732744217,5.37931966781616,0.025000000372529,5.95419645309448,4.28997325897217,-0.11481100320816,,1.76585781574249,0.134492754936218,0.0,0.0,0.0,6.93486785888672,0.0,8.06584358215332,0.0629301443696022,0.138355880975723,8.57505989074707,0.0,0.0,924.0,0.0,0.0,,0.0,1.0,0.0785674229264259,0.0,3340.0,0.0,0.0,,0.453641355037689,0.0,0.0,6.0,0.590638935565948,0.0,0.0,0.25,11.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,11.0891923904419,43.0,2.0,0.0,16.3088397979736,2.0,0.0,1.23731684684753,0.0,1.0,22.4325103759766,0.0 +InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,0.0,10.4523973464966,0.0,0.0,1.0,1.67076325416565,9.57104778289795,1654.03002929688,23.079963684082,0.0,2.0,0.0,7.27881050109863,0.0,24.1632976531982,0.0,108.0,1387.87707519531,0.0,5.45541572570801,6.0,32.3847160339355,0.0,0.235702261328697,0.0,4.05596828460693,31.9942226409912,0.0,0.0,0.0,0.0,1542.56420898438,2.72839641571045,0.0,0.0,0.0,0.0,2000.84338378906,1.20028328895569,24.3570995330811,0.0,0.0,1882.27136230469,0.0,4.0,0.0,0.0,1428.86767578125,0.0,0.0,0.0,0.0,1.28525996208191,0.0,3.27389073371887,0.0,1.47128522396088,0.0,0.0,0.0,1.49078774452209,0.0,0.0,0.0,13.9604425430298,0.0,0.900179088115692,7.40329027175903,0.0,0.5,0.0,5.73448991775513,0.0,0.0745356008410454,0.0,0.0,3.46250462532043,0.0,0.0,0.0,0.0,2.23682713508606,0.0,0.0,0.0,0.0,0.0,1.2901850938797,0.0,0.0,0.0,0.0,0.0,18.3402652740479,0.250838547945023,0.0,5.0,0.725323855876923,1.29685282707214,0.0,0.0,8.74089527130127,-0.199036598205566,0.209164381027222,7.77146196365356,0.0,0.0,0.0,0.0,0.0,0.163093075156212,6.40648508071899,0.0,5.45943164825439,3.12910223007202,-0.159617498517036,,0.0,0.0481125228106976,0.0,0.0,0.0,4.07780075073242,0.0,5.86419773101807,0.102578319609165,0.117741622030735,5.09798383712769,0.0,0.0,493.0,0.0,0.0,,0.0,0.0,0.0,0.0,1261.0,0.0,0.0,27.9599990844727,0.136082768440247,0.0,0.0,6.0,0.368390560150146,0.0,0.0,0.25,8.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,6.14065170288086,30.0,0.0,0.0,12.7102041244507,0.0,1.0,0.0,0.0,0.0,16.1125202178955,0.0 +InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,6.37478542327881,0.0,5.0,0.5,1.4066948890686,6.11695098876953,14.0799999237061,54.4726943969727,0.0,0.0,0.0,5.3014235496521,0.0,25.0318050384521,0.0,70.0,1083.04675292969,0.0,3.83057880401611,0.0,42.2883987426758,0.0,0.683855593204498,0.0,2.21158576011658,81.9136734008789,2.0,0.0,0.0,0.0,1269.25231933594,1.1485595703125,0.5,0.0,0.0,0.0,1798.45141601562,0.42459636926651,78.7167434692383,0.0,0.0,1833.33618164062,0.0,0.0,0.0,0.0,1116.6455078125,0.0,0.0,0.0,0.0,2.38675689697266,0.0,9.12546539306641,0.0,3.18857359886169,0.0,0.0,0.0,4.06783056259155,0.0,0.0,0.0,9.93317699432373,0.0,0.801852881908417,4.92348861694336,0.0,0.333333343267441,0.0,4.0654501914978,0.0,0.394132077693939,0.0,0.0,3.62600493431091,0.0,0.0,0.0,0.0,2.02002215385437,0.0,0.0,0.0,0.0,0.0,1.01001107692719,0.0,0.0,0.0,0.0,0.0,12.0714282989502,0.335780888795853,0.0,0.0,0.458130538463593,0.0,0.0,0.0,4.24489784240723,0.0435268618166447,0.13349212706089,0.0,0.0,0.0,0.0,0.0,0.0,-0.124800957739353,0.0,0.0,4.80735492706299,3.83057880401611,-0.172122448682785,,0.0,0.015625,0.0,0.0,0.0,6.0276346206665,0.0,2.02040815353394,-0.0420219637453556,0.0955731347203255,8.44773578643799,0.0,0.0,128.0,0.0,0.0,,0.0,0.0,0.0,0.0,268.0,0.0,0.0,45.8199996948242,0.0370370373129845,0.0,0.0,6.0,0.206568524241447,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,25.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0414514541626,0.0 +InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.0,6.25755023956299,0.0,1.0,1.0,0.696923434734344,5.12167978286743,573.059997558594,22.5126934051514,0.0,0.0,0.0,3.53191804885864,0.0,16.6135902404785,0.0,58.0,735.499816894531,0.0,3.18605184555054,0.0,23.7368316650391,0.0,0.0,0.0,2.07997059822083,20.7315120697021,0.0,0.0,0.0,0.0,799.251586914062,1.4998060464859,0.0,0.0,0.0,0.0,988.957946777344,0.610650420188904,23.0715236663818,0.0,0.0,910.088134765625,0.0,4.0,0.0,0.0,729.260864257812,0.0,0.0,0.0,0.0,0.36317178606987,0.0,1.5,0.0,0.55086213350296,0.0,0.0,0.0,0.543477118015289,0.0,0.0,0.0,8.51988410949707,0.0,0.275466829538345,4.72588682174683,0.0,0.5,0.0,2.85856318473816,0.0,0.0,0.0,0.0,1.61436033248901,0.0,0.0,0.0,0.0,1.15374362468719,0.0,0.0,0.0,0.0,0.0,0.649015843868256,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.364419013261795,0.0,2.0,0.399184584617615,0.125,0.0,0.0,5.671875,-0.3445865213871,0.129548981785774,1.51185786724091,0.0,0.0,0.0,0.0,0.0,0.368721663951874,1.42275726795197,0.0,4.70043992996216,1.09341299533844,-0.405190736055374,,0.0,0.0180421955883503,0.0,0.0,0.0,2.0614230632782,0.0,3.70370364189148,0.302039384841919,0.0365953594446182,2.38911962509155,0.0,0.0,151.0,0.0,0.0,,0.0,2.0,0.0,0.0,260.0,0.0,0.0,,0.0680413842201233,0.0,0.0,0.0,0.164266422390938,0.0,0.0,4.0612621307373,0.0,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.16666667163372,15.0,0.0,0.0,1.88988161087036,0.0,0.0,0.0,0.0,2.0,9.68179798126221,0.0 +InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,0.0,11.7162752151489,0.0,1.0,0.833333313465118,1.45105040073395,10.0700387954712,1297.05004882812,33.1527061462402,0.0,0.0,0.102062076330185,8.53117275238037,1.0,29.308837890625,0.0,122.0,1649.02453613281,0.0,6.69637727737427,11.0,40.4543762207031,0.0,0.216506347060204,0.0,5.12962818145752,39.2329559326172,0.0,1.0,0.0510310381650925,0.0,1909.58410644531,3.20806431770325,0.0,0.0,0.0,0.0,2597.9111328125,2.2046582698822,36.9735794067383,0.0,0.0,2572.6513671875,0.0,1.0,0.0,0.0,2381.81323242188,0.0,0.0,1.0,0.0,1.69188582897186,0.0,0.685006737709045,0.0,2.15932869911194,0.0,0.0,1.14471423625946,2.2936577796936,0.0,0.0,0.0,13.8949213027954,0.0,0.898593068122864,8.13228797912598,0.0625,0.454545468091965,0.0,6.21589851379395,0.0,0.100592233240604,0.0,0.365148365497589,4.44457006454468,0.0,0.0,0.25,0.0,2.95338749885559,0.0,0.0,0.0,0.0,0.020833333954215,2.0697968006134,1.0,0.0,0.0,0.0,0.0,18.7810649871826,0.301298975944519,0.0,0.0,1.16341125965118,0.0,0.0,0.0,9.08734703063965,-0.140425875782967,0.670618712902069,0.0,0.0,0.0,0.0,0.0,0.0,0.00595296267420053,0.0,0.0298142395913601,5.58496236801147,3.41798567771912,-0.0573141686618328,,0.0,0.0809346437454224,0.0,0.0,0.0,5.31826782226562,0.0,5.01925945281982,0.0585331656038761,0.0777173265814781,6.4819278717041,0.0,0.0,456.0,0.0,1.0,,0.0,0.0,0.144337564706802,1.0,1341.0,0.0,0.0,,0.287457466125488,0.0,0.0,3.0,0.244320973753929,0.0,0.0,0.5,12.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,25.4285526275635,34.0,3.0,0.0,12.8416290283203,3.0,0.0,5.84407377243042,0.0,3.0,16.8302154541016,0.0 +InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,0.0,15.5625867843628,0.0,0.0,1.0,2.74146008491516,13.8665323257446,4569.02001953125,34.5489387512207,1.0,12.0,0.20412415266037,10.1511459350586,0.0,33.9962768554688,0.0,152.0,2321.62646484375,0.0,6.88434457778931,0.0,44.4386520385742,0.0,0.534517824649811,0.0,4.19538545608521,45.6604614257812,1.0,0.0,0.0833333358168602,0.0,2520.07885742188,3.26522040367126,0.0,1.0,0.0,0.0,3157.11083984375,1.74521541595459,38.6641845703125,0.5,0.0,3101.64038085938,0.0,7.0,0.0,0.0,2660.9443359375,0.0,0.0,0.0,0.0,2.71184825897217,0.0,3.01175236701965,0.0,3.53364133834839,0.0,0.0,1.18259084224701,3.44261074066162,0.0,0.0,0.0,21.8660202026367,0.0,1.89205646514893,11.7496709823608,0.176776692271233,0.5,0.0,9.44122123718262,0.0,0.249318152666092,0.0,0.0,5.81564903259277,0.0,0.0,0.0,0.0,3.73140048980713,0.0,0.0,0.0,0.0,0.0510310381650925,1.98293280601501,1.0,0.0,0.0,0.0,0.0,31.0303039550781,0.286501944065094,0.0,8.0,1.41013729572296,2.87451529502869,0.0,0.0,16.6316928863525,-0.205071851611137,0.529545068740845,16.7392387390137,0.0,0.0,0.0,0.0,0.0,0.116259053349495,8.3827018737793,0.0,6.04439401626587,4.92043304443359,-0.0611844472587109,,1.49277532100677,0.0441941730678082,0.0,0.0,0.0,6.3897385597229,0.0,13.0375738143921,0.00548312906175852,0.158098042011261,6.55721378326416,0.0,0.0,1141.0,0.0,0.0,,0.0,7.0,0.0,1.0,4618.0,0.0,0.0,26.2999992370605,0.0589255653321743,0.0,0.0,0.0,0.218443363904953,12.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.1707859039307,44.0,0.0,0.0,18.6885356903076,0.0,0.0,2.57501292228699,0.0,3.0,24.8551597595215,0.0 +InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,0.0,12.4002847671509,0.0,0.0,1.0,1.56771421432495,10.5030183792114,1850.07995605469,31.3667907714844,1.0,2.0,0.0,7.44542837142944,0.0,29.5425109863281,0.0,118.0,1330.12426757812,0.0,5.94012260437012,2.0,38.6448822021484,0.0,0.383276641368866,0.0,4.70700168609619,42.0888671875,5.0,0.0,0.0,0.0,1474.01574707031,3.42326045036316,2.07621812820435,1.0,0.0,0.0,1877.1064453125,2.19306755065918,47.7721710205078,1.43587291240692,0.0,2014.11572265625,0.0,2.0,0.25,0.0,1967.27160644531,0.0,0.0,0.0,0.0,0.750617384910583,0.0,4.64039134979248,0.0,0.984640419483185,0.0,0.0,0.0,1.17559278011322,0.0,0.0,0.0,15.1030654907227,0.0,0.420629739761353,8.70460224151611,0.0,0.5,0.0,5.91627931594849,0.0,0.0478688888251781,0.0,0.0,3.82730865478516,0.0,0.0,0.0,0.0,2.55548405647278,0.0,0.0,0.0,0.0,0.0,1.68630254268646,0.0,0.0,0.0,0.0,0.0,24.0384616851807,0.431118190288544,0.0,2.0,1.02587997913361,0.0625,0.0,0.0,13.2231407165527,-0.12117038667202,0.63264262676239,3.54737591743469,0.0,0.0,0.0,0.0,0.0,-0.0269144847989082,1.35085594654083,0.0,5.70043992996216,3.08633852005005,-0.0227863751351833,,0.0,0.020833333954215,0.0,0.0,0.0,4.62620306015015,0.0,8.71005916595459,-0.00555658666417003,0.0418704636394978,7.08583450317383,0.0,0.0,602.0,0.0,0.0,,0.0,1.0,0.0,0.0,1863.0,0.0,0.0,117.940002441406,0.0555555559694767,0.0,0.0,4.0,0.142717450857162,2.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,13.2283449172974,36.0,0.0,0.0,12.7224225997925,0.0,0.0,0.0,0.0,7.0,19.5267333984375,0.0 +InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.0,6.09222412109375,0.0,2.0,1.0,1.09929239749908,5.62678480148315,205.050003051758,30.7489147186279,1.0,0.0,0.0,3.72395634651184,0.0,18.2318420410156,0.0,60.0,686.090454101562,0.0,2.70435452461243,3.0,27.2418785095215,0.0,0.117851130664349,0.0,2.00735235214233,27.9520568847656,1.0,0.0,0.0,0.0,755.617309570312,1.305624127388,0.5,1.0,0.0,0.0,954.267883300781,0.440141081809998,25.5642414093018,0.666666686534882,0.0,828.989013671875,0.0,1.0,0.0,0.0,529.8056640625,0.0,1.0,0.0,0.0,0.649613857269287,0.0,2.18224716186523,0.0,0.807590544223785,0.0,0.0,0.0,0.802930772304535,0.0,0.0,0.0,7.97065448760986,0.0,0.476120948791504,4.1460108757019,0.0,0.5,0.0,3.10079336166382,0.0,0.0385758392512798,0.0,0.0,1.77554035186768,0.0,0.0,0.0,0.0,1.1948025226593,0.0,0.0,0.0,0.0,0.0,0.64647251367569,0.0,0.0,0.0,0.0,0.0,11.0769233703613,0.482783198356628,0.0,0.0,0.354987353086472,0.0,0.0,0.0,5.02422142028809,-0.185517400503159,0.0826339572668076,0.0,0.0,0.0,0.0,0.0,0.0,-0.206773117184639,0.0,0.0,4.70043992996216,1.64910209178925,0.225420966744423,,0.0,0.0240562614053488,0.0,0.0,0.0,2.01554727554321,0.0,3.70370364189148,-0.0579640492796898,0.0643754005432129,2.54828882217407,0.0,0.0,155.0,0.0,0.0,,0.0,1.0,0.0,0.0,266.0,0.0,0.0,46.5299987792969,0.0680413842201233,0.0,0.0,3.0,0.184195280075073,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.33481526374817,15.0,0.0,0.0,7.61591911315918,0.0,0.0,0.0,0.0,1.0,9.84493541717529,0.0 +InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0,4.19837713241577,0.0,0.0,0.666666686534882,0.760079681873322,3.87279200553894,289.040008544922,21.9754829406738,0.0,0.0,0.0,2.86036610603333,0.0,15.0064668655396,0.0,42.0,763.342895507812,0.0,1.81676292419434,0.0,24.8281326293945,0.0,0.16666667163372,0.0,1.33160018920898,20.6834526062012,0.0,0.0,0.0,0.0,827.174255371094,0.504473328590393,0.0,0.0,1.0,0.0,1028.15576171875,0.0680413842201233,6.11346435546875,0.0,0.0,775.884399414062,0.0,0.0,0.5,0.0,266.856079101562,1.0,0.0,0.0,0.0,1.64162218570709,0.0,0.0,0.0,1.45725953578949,0.0,0.0,0.0,2.01772618293762,0.0,0.0,0.0,7.25813055038452,0.0,0.717130899429321,4.15748739242554,0.0,0.400000005960464,0.0,3.81346583366394,0.0,0.237170830368996,0.0,0.0,2.96736240386963,0.0,0.0,0.0,0.0,1.64274454116821,0.0,0.0,0.0,0.0,0.0,1.30242133140564,0.0,0.0,0.0,0.0,0.0,7.11111116409302,0.190474957227707,0.0,2.0,0.48155152797699,0.25,0.0,0.0,2.72222232818604,-0.196756392717361,0.0750000029802322,1.68179285526276,0.0,0.0,0.0,0.0,0.0,0.204911604523659,0.70710676908493,0.0,4.16992521286011,1.47827804088593,-0.139732643961906,,0.0,0.0612372420728207,0.0,0.0,0.0,1.55802857875824,0.0,1.70414197444916,0.0392120629549026,0.197474494576454,2.07593297958374,0.0,0.0,67.0,0.0,0.0,,0.0,1.0,0.0,0.0,84.0,0.0,0.0,,0.0680413842201233,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,10.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,2.0,6.85337114334106,0.0 +InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.0,7.82427501678467,0.0,0.0,1.0,1.66385459899902,7.52898454666138,953.059997558594,19.9888896942139,1.0,0.0,0.0,5.67658662796021,0.0,19.6581287384033,0.0,82.0,917.511901855469,0.0,3.46146535873413,0.0,28.3454780578613,0.0,0.63467675447464,0.0,2.94857883453369,29.6509590148926,1.0,0.0,0.0,0.0,1023.6708984375,1.95408260822296,0.0,0.0,0.0,0.0,1378.32104492188,1.06658256053925,23.3493118286133,0.5,0.0,1376.47326660156,0.0,3.0,0.16666667163372,0.0,1101.85473632812,0.0,0.0,0.0,0.0,1.23545789718628,0.0,4.61053943634033,0.0,0.925720572471619,0.0,0.0,0.0,1.13728260993958,0.0,0.0,0.0,11.1053504943848,0.0,0.811649680137634,5.2428674697876,0.0,0.5,0.0,4.19599342346191,0.0,0.160712629556656,0.0,0.0,2.28188681602478,0.0,0.0,0.0,0.0,1.06164133548737,0.0,0.0,0.0,0.0,0.0,0.74420577287674,0.0,0.0,0.0,0.0,0.0,15.0588235855103,0.544879734516144,0.0,6.0,0.418345719575882,2.81798768043518,0.0,0.0,6.25,-0.538239240646362,0.165921494364738,0.0,0.0,0.0,0.0,0.0,0.0,0.559506118297577,8.7578649520874,0.0,5.08746290206909,3.73761868476868,-0.472172141075134,,0.0,0.0125000001862645,0.0,0.0,0.0,3.65201091766357,0.0,4.0,0.329111248254776,0.0356932729482651,5.61052131652832,0.0,0.0,209.0,0.0,0.0,,0.0,1.0,0.0,0.0,518.0,0.0,0.0,,0.0555555559694767,0.0,0.0,4.0,0.182469829916954,0.0,0.0,0.5,1.0,0.0,0.0,0.0,1.27788615226746,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,25.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,13.1627721786499,0.0 +InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,0.0,5.40970230102539,0.0,1.0,1.0,1.98176753520966,5.83056926727295,493.019989013672,20.4872226715088,0.0,0.0,0.288675129413605,3.82292246818542,0.0,14.2838296890259,0.0,60.0,761.038146972656,0.0,2.33410310745239,3.0,22.5676593780518,0.0,0.599679350852966,0.0,1.8916779756546,23.4996452331543,0.0,0.0,0.144337564706802,0.0,853.201232910156,1.13111865520477,0.0,0.0,0.0,0.0,1161.56921386719,0.416503101587296,14.2355670928955,0.0,0.0,979.30615234375,0.0,3.0,0.0,0.0,595.306640625,0.0,1.0,0.0,0.0,1.60304808616638,0.0,1.65096366405487,0.0,1.46831023693085,0.0,0.0,1.31037068367004,1.72230970859528,0.0,0.0,0.0,8.31315803527832,0.0,1.56154644489288,4.27858734130859,0.25,0.5,0.0,4.32339096069336,0.0,0.292257726192474,0.0,0.0,2.11644005775452,0.0,0.0,0.0,0.0,1.15395152568817,0.0,0.0,0.0,0.0,0.0833333358168602,0.84147435426712,1.0,0.0,0.0,0.0,0.0,10.0833330154419,0.126828014850616,0.0,3.0,0.353064090013504,1.5,0.0,0.0,3.3950617313385,-0.0265435762703419,0.15523587167263,2.72568082809448,0.0,0.0,0.0,0.0,0.0,-0.0606767237186432,2.63161587715149,0.0,4.58496236801147,2.9506402015686,0.0247188080102205,,3.0,0.0240562614053488,0.0,0.0,0.0,2.99169087409973,0.0,2.49307489395142,-0.000897769932635128,0.0500636547803879,3.91468596458435,0.0,0.0,110.0,0.0,0.0,,0.0,0.0,0.0,1.0,189.0,0.0,0.0,20.2299995422363,0.0680413842201233,0.0,0.0,3.0,0.170103460550308,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.65096366405487,16.0,0.0,0.0,5.85380077362061,0.0,0.0,1.31037068367004,0.0,0.0,9.35337162017822,0.0 +InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,6.36017322540283,0.0,1.0,0.75,0.622008442878723,5.42994737625122,373.010009765625,20.7127532958984,0.0,0.0,0.0,4.29345321655273,0.0,15.9517374038696,0.0,64.0,839.405395507812,0.0,3.51475310325623,9.0,21.9034748077393,0.0,0.0833333358168602,0.0,2.78210639953613,19.9034748077393,0.0,0.0,0.0,0.0,944.616516113281,1.44117164611816,0.0,0.0,0.0,0.0,1209.32849121094,0.93403172492981,15.9034748077393,0.0,0.0,1067.81201171875,0.0,0.0,0.0,0.0,752.191955566406,0.0,0.0,0.0,0.0,0.582054376602173,0.0,1.65096366405487,0.0,0.747986555099487,0.0,0.0,0.0,0.831622838973999,0.0,0.0,0.0,7.83004570007324,0.0,0.355648905038834,4.54899740219116,0.0,0.428571432828903,0.0,3.31280851364136,0.0,0.0277777779847383,0.0,0.0,2.166836977005,0.0,0.0,0.0,0.0,1.48893344402313,0.0,0.0,0.0,0.0,0.0,0.984832167625427,0.0,0.0,0.0,0.0,0.0,9.55102062225342,0.0398879982531071,0.0,0.0,0.444089740514755,0.0,0.0,0.0,4.48148155212402,-0.0127784721553326,0.233293190598488,0.0,0.0,0.0,0.0,0.0,0.0,-0.00664200959727168,0.0,0.0,4.70043992996216,1.29197371006012,-0.000494288222398609,,0.0,0.0598527938127518,0.0,0.0,0.0,1.99603021144867,0.0,2.47933888435364,-2.89724666799884e-05,0.0614234358072281,2.63352584838867,0.0,0.0,153.0,0.0,0.0,,0.0,0.0,0.0,0.0,246.0,0.0,0.0,0.0,0.185395404696465,0.0,0.0,3.0,0.190371423959732,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,12.5845041275024,16.0,0.0,0.0,11.6507186889648,0.0,0.0,0.0,0.0,0.0,9.09601211547852,0.0 +InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,5.46410179138184,0.0,6.0,0.25,1.15470051765442,5.154700756073,192.059997558594,58.2765197753906,0.0,0.0,0.0,4.97606754302979,0.0,23.7104244232178,0.0,60.0,1161.49096679688,0.0,2.87293410301208,0.0,41.4208488464355,0.0,0.666666686534882,0.0,1.65868926048279,90.6973724365234,0.0,0.0,0.0,0.0,1349.00231933594,0.829344630241394,0.0,0.0,0.0,0.0,1878.3134765625,0.222222223877907,69.986946105957,0.0,0.0,1810.26770019531,0.0,0.0,0.0,0.0,871.111022949219,0.0,0.0,0.0,0.0,4.48108768463135,0.0,9.12546539306641,0.0,6.42127370834351,0.0,0.0,0.0,9.34938430786133,0.0,0.0,0.0,10.2674617767334,0.0,1.30930733680725,5.92792224884033,0.0,0.200000002980232,0.0,5.69027423858643,0.0,0.857142865657806,0.0,0.0,5.8567099571228,0.0,0.0,0.0,0.0,3.38137316703796,0.0,0.0,0.0,0.0,0.0,1.95223665237427,0.0,0.0,0.0,0.0,0.0,10.0833330154419,0.298728197813034,0.0,0.0,0.998824298381805,0.0,0.0,0.0,3.3950617313385,0.0,0.28571429848671,0.0,0.0,0.0,0.0,0.0,0.0,-0.149364098906517,0.0,0.0,4.58496236801147,3.64273452758789,-0.0746820494532585,,0.0,0.0370370373129845,0.0,0.0,0.0,4.97606754302979,0.0,1.5625,0.0,0.251976311206818,7.01965713500977,0.0,0.0,102.0,0.0,0.0,,0.0,0.0,0.0,0.0,174.0,0.0,0.0,0.0,0.0370370373129845,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.46410179138184,0.0 +InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,0.0,12.5460453033447,0.0,1.0,0.888888895511627,1.7057853937149,11.2188606262207,1375.06994628906,37.5306053161621,3.0,0.0,0.0,9.03736305236816,0.0,32.9411239624023,0.0,132.0,1511.06811523438,0.0,7.10737991333008,8.0,47.5494422912598,0.0,0.25,0.0,5.91156578063965,47.8535308837891,1.0,0.0,0.0,0.0,1725.53759765625,3.66904950141907,0.0,1.0,0.0,0.0,2312.43920898438,2.8011519908905,39.8816719055176,0.825481832027435,0.0,2257.88623046875,0.0,5.0,0.0,0.0,1853.14172363281,0.0,0.0,0.0,0.0,1.03859579563141,0.0,5.95735359191895,0.0,1.22557258605957,0.0,0.0,0.0,1.36988759040833,0.0,0.0,0.0,15.0645732879639,0.0,0.672832727432251,8.46217250823975,0.0,0.470588237047195,0.0,5.86330652236938,0.0,0.0363085232675076,0.0,0.0,3.6948127746582,2.0,0.0,0.0,0.0,2.40124607086182,0.0,0.0,0.0,0.0,0.0,1.60073208808899,0.0,0.0,0.0,0.608220219612122,0.0,20.7270412445068,0.785765171051025,0.0,2.0,0.746604859828949,0.200000002980232,0.0,0.0,9.97229957580566,-0.416073501110077,0.442419350147247,2.49999976158142,0.0,0.0,0.0,0.0,0.0,-0.146059170365334,2.48815250396729,0.0,5.70043992996216,3.5709273815155,0.281374841928482,,0.0,0.0662677958607674,0.0,0.0,0.0,4.87999296188354,0.0,5.99728393554688,-0.175849586725235,0.094033494591713,6.86026287078857,0.0,0.0,710.0,0.0,0.0,,0.0,1.0,0.0,0.0,2011.0,0.0,0.0,,0.219416096806526,0.0,0.0,4.0,0.426455110311508,0.0,0.0,0.333333343267441,13.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.44107437133789,38.0,0.0,0.0,17.6330165863037,2.0,0.0,0.0,0.0,1.0,18.5182971954346,0.0 +InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,7.54215383529663,0.0,0.0,0.800000011920929,1.53326976299286,6.53948402404785,601.099975585938,43.8515243530273,3.0,0.0,0.176776692271233,5.5490779876709,0.0,40.168758392334,0.0,76.0,1121.36865234375,0.0,3.34803152084351,0.0,56.9230194091797,0.0,0.117851130664349,0.0,2.1934506893158,42.0769119262695,1.0,0.0,0.0,0.0,1267.97473144531,1.46130645275116,0.0,0.0,2.0,1.0,1659.59936523438,0.777895987033844,33.4333229064941,0.57235711812973,0.0,1393.51989746094,0.0,0.0,0.0,0.0,1041.43579101562,1.0,0.0,0.0,0.0,4.84628915786743,0.0,0.5,0.0,4.73431158065796,0.0,0.0,0.0,2.88943338394165,0.0,0.0,0.0,12.3805389404297,0.0,2.52608823776245,9.28397274017334,0.335410207509995,0.444444447755814,0.0,10.0856027603149,0.0,0.0395284704864025,0.0,0.0,8.24663734436035,0.0,0.0,0.0,0.0,4.28214693069458,0.0,0.0,0.0,0.0,0.0,2.86309313774109,0.0,0.0,0.0,0.650697648525238,0.0,14.0625,0.716129004955292,0.0,3.0,2.40738558769226,0.436790227890015,0.0,0.0,6.07438039779663,-0.558658480644226,1.74768614768982,0.696238338947296,0.0,0.0,0.0,0.0,0.0,0.404795527458191,1.22054314613342,0.079056940972805,5.0,3.23994326591492,-0.377963572740555,,0.0,0.120451420545578,0.0,0.0,0.0,3.72170567512512,0.0,3.76923084259033,0.273106426000595,0.159559890627861,2.95650362968445,0.0,0.0,220.0,0.0,0.0,,0.0,1.0,0.0962250456213951,0.0,471.0,0.0,0.0,,0.232307806611061,0.0,0.0,0.0,0.300349175930023,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,0.0,0.816496610641479,0.0,1.0,0.0,0.0,1.0,12.1817979812622,0.0 +InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,0.0,7.05774927139282,0.0,0.0,0.800000011920929,1.06622350215912,6.16468095779419,519.049987792969,18.8723449707031,1.0,0.0,0.0,4.96196317672729,0.0,16.9925518035889,0.0,70.0,671.811584472656,0.0,3.26786708831787,2.0,23.7632961273193,0.0,0.3900166451931,0.0,2.48081135749817,26.5340423583984,1.0,0.0,0.0,0.0,746.199829101562,1.48509001731873,1.43247032165527,1.0,0.0,0.0,965.649047851562,0.747427940368652,20.0953884124756,0.961124539375305,0.0,932.915832519531,0.0,2.0,0.0,0.0,672.465637207031,0.0,3.0,0.0,0.0,0.530334234237671,0.0,5.08567523956299,0.0,0.55855268239975,0.0,0.0,0.0,0.594223082065582,0.0,0.0,0.0,8.22705173492432,0.0,0.310001134872437,4.47955131530762,0.0,0.444444447755814,0.0,2.99902367591858,0.0,0.0427564010024071,0.0,0.0,1.74266445636749,0.0,0.0,0.0,0.0,1.00013327598572,0.0,0.0,0.0,0.0,0.0,0.605089843273163,0.0,0.0,0.0,0.0,0.0,13.0666666030884,0.530745208263397,0.0,1.0,0.284876465797424,0.0,0.0,0.0,5.91499996185303,-0.192908197641373,0.115623779594898,1.3731781244278,0.0,0.0,0.0,0.0,0.0,-0.0206362418830395,0.831968307495117,0.0,4.90689039230347,2.64976906776428,0.0202144794166088,,0.0,0.020833333954215,0.0,0.0,0.0,3.2784628868103,0.0,3.5,-0.25499764084816,0.0383675172924995,4.57675981521606,0.0,0.0,202.0,0.0,0.0,,0.0,1.0,0.0,0.0,384.0,0.0,0.0,86.9899978637695,0.0555555559694767,0.0,0.0,4.0,0.198741674423218,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.96925938129425,21.0,0.0,0.0,7.43653535842896,0.0,0.0,0.0,0.0,2.0,11.4222850799561,0.0
\ No newline at end of file |