added LOAEL

2 files changed, 1009 insertions, 0 deletions

diff --git a/regression/training_log10.csv b/regression/training_log10.csv
new file mode 100644
index 0000000..3bff70a
--- /dev/null
+++ b/regression/training_log10.csv
@@ -0,0 +1,999 @@
+SMILES,LOAEL,Dataset
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+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.48674243602099465,swiss
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+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.5520361697732551,mazzatorta and swiss
+OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.5521445556544645,swiss
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+Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.585645126657133,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.5864152712755908,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5921334169692242,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.5938005763366871,mazzatorta
+[S]C(=S)NCCNC(=S)S[Mn],0.597669823868334,swiss
+CC1OC(C)OC(OC(O1)C)C,0.6025814576486522,swiss
+CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.6026162443427237,swiss
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+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6055658314011255,swiss
+Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0.6194450778457865,swiss
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.6209484238156326,mazzatorta
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+CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.6216929651431873,mazzatorta
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+c1ccc(cc1)Nc1ccccc1,0.7370982373458622,mazzatorta
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+COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.7455486046549836,mazzatorta
+CBr,0.7470014198431081,swiss
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+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.747924056200199,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.7492385520203118,mazzatorta
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+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7542899704547085,swiss
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.7554012986711326,mazzatorta
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+Cc1ccc(c2c1cccc2)C,0.7623808700538108,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.7713430418910647,mazzatorta
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+COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.8082696066371436,mazzatorta
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+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.8226655444942998,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8244012204816238,swiss
+c1scc(n1)c1nc2c([nH]1)cccc2,0.8266097485348047,mazzatorta
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+c1ccc(cc1)Nc1ccccc1,0.8305313021730596,mazzatorta and swiss
+CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.8328895214033427,mazzatorta
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8340734503909036,swiss
+CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.835290336460121,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8366596943817484,mazzatorta
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.8379137597591453,swiss
+ClC(=C)Cl,0.8404027320125915,mazzatorta
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.8409745087750948,swiss
+COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.8496734635012924,mazzatorta
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+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.8527257000881574,mazzatorta
+CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.8541512434094563,mazzatorta
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+Cc1cccc2c1n1cnnc1s2,0.8620448764676394,swiss
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8622662052462875,swiss
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.86261423566603,mazzatorta
+ClC(Br)Br,0.8637869344869751,mazzatorta
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+O=C(Nc1cnns1)Nc1ccccc1,0.8657910070679165,mazzatorta
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+OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.8694411001359859,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8700524427193329,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.870954940112042,mazzatorta
+CCCN(C(=O)SCC)CCC,0.8792615944570572,mazzatorta
+[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.8854890951511256,swiss
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.8863239881028999,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.8887374863409347,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8935371162038789,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.894489815230026,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.9015293343493707,swiss
+CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.9018410165394664,mazzatorta
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+c1coc(c1)c1nc2c([nH]1)cccc2,0.9035418882825467,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.9056337016638656,swiss
+CNC(=O)ON=C(SC)C,0.9090369234042683,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9204208330298691,mazzatorta and swiss
+CCCCc1c(=O)nc([nH]c1C)NCC,0.9228138459141033,mazzatorta
+COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.9231048061339493,mazzatorta
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+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.925329811075993,mazzatorta
+CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.9259885539910551,swiss
+Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.926061809364747,mazzatorta
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.926061809364747,mazzatorta
+CNC(=O)O/N=C(\SC)/C,0.9267583523880014,swiss
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.9308130748480904,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.9358790941703782,mazzatorta
+CBr,0.9360664758369617,swiss
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.9364039667089409,swiss
+N#Cc1c(N)nc(nc1N)NC1CC1,0.9368168120324242,mazzatorta
+Oc1ccc(c(c1)C)C,0.9408153823686288,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9432475594325607,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.9526861841846117,mazzatorta and swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9562841419387937,mazzatorta
+CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.9574638632778565,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.9609032895585495,swiss
+ClCC(=O)N(c1ccccc1)C(C)C,0.9639702693434566,mazzatorta
+S=C1NCCNC(=S)S[Mn+2]S1,0.9643301653483193,swiss
+CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9654517529015312,mazzatorta
+CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.9654517529015312,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.9729767454112964,mazzatorta
+[O-][N+](=O)c1cnc(n1C)C,0.9735075929471604,mazzatorta
+COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.9758017677931314,swiss
+CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C,0.9794315651986374,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.9832172875131593,swiss
+COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.9853114881276623,swiss
+OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.9925936484963287,mazzatorta
+NC(=N)NCCCCCCCCCCCCOC(=O)C,0.9931062920520995,mazzatorta
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,1.0021507314318752,swiss
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.0057312516417067,mazzatorta
+Nc1ccc(cc1)Cl,1.0088448353178519,mazzatorta
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0114633380715627,swiss
+Cc1nnc(c(=O)n1N)c1ccccc1,1.0157743222650168,swiss
+OC(=O)COc1ccc(cc1C)Cl,1.0236179201622833,swiss
+IC(=C(I)I)I,1.0266458178359923,mazzatorta
+Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.0286081692924771,mazzatorta
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.0293742233117054,mazzatorta and swiss
+Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.031367642488918,swiss
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0323677937959128,swiss
+NC(=O)c1c(Cl)cccc1Cl,1.0332999123599014,swiss
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.0357262236334814,swiss
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,swiss
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,1.037952834230746,mazzatorta
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.0444517465058447,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,1.0444950477343224,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.047226923919808,mazzatorta
+COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,1.0477404634091794,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.0482837317576947,swiss
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0502734235899835,mazzatorta
+CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,1.050863812602303,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0565846338083325,swiss
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0571935794041134,swiss
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.0603909026446057,swiss
+CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.0653500770992892,mazzatorta
+CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0653500770992892,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.070034717984175,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0741672736326,swiss
+CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,1.0760827768868946,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1.0792351019025128,swiss
+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.0796261914480385,mazzatorta
+ClCCP(=O)(O)O,1.0806708219654175,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0823684740575847,swiss
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.0855457707987952,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.086355661467734,swiss
+NC(=N)NCCCCCCCCNC(=N)N,1.0914077611524307,swiss
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.0914292030286552,mazzatorta
+CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,1.0968340181230818,mazzatorta
+CCSC(=O)N1CCCCCC1,1.1019882612024983,mazzatorta
+N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.1046327112266383,swiss
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.1096404686828705,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,1.1105470212498103,mazzatorta
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1190378586994414,mazzatorta
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.1196724036355312,mazzatorta
+Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1201303088977508,swiss
+CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,1.1227611514363303,mazzatorta
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,1.1269178314119968,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,1.130222820427892,mazzatorta and swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362846674663016,mazzatorta
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,mazzatorta
+CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,1.138298355243177,swiss
+CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,1.1405974821668619,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.1432529892239978,swiss
+COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,1.1443173332617613,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.1454085716982032,mazzatorta
+CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,1.1520080543334354,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,1.1549081642369436,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.155665748672126,mazzatorta
+CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.1560388165278184,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1607797146866263,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.16083631708535,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1660755529404674,mazzatorta
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1692125122974353,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,1.1726371897097654,swiss
+[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.1772175409292547,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1806206011079126,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,mazzatorta and swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1831094015116075,mazzatorta
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1840107302272953,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1865991709300072,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.187507779053734,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.189774204881748,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,1.1902114152572187,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.1921944677293754,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.192201228281402,mazzatorta
+O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,1.1940711751182476,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1945535170115598,mazzatorta and swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.1964063352286556,swiss
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,1.198143706994319,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.2004664736572608,mazzatorta
+Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,1.2027809477033562,swiss
+[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.2044119266519366,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,1.2049058977607419,mazzatorta
+CCNc1nc(SC)nc(n1)NC(C)(C)C,1.2065658549221894,mazzatorta
+COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.2066217621691122,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.2068664410308745,swiss
+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.2093982050371732,mazzatorta
+CNC(=O)ON=C(SC)C,1.2100810083310742,mazzatorta
+C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,1.212185432936977,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2165895677016367,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,1.2170546392276442,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2182589824272165,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,mazzatorta and swiss
+Nc1ncn[nH]1,1.2257239703002716,mazzatorta
+Nc1n[nH]cn1,1.2257239703002716,swiss
+NC#N,1.2257239703002716,swiss
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.2267915364902278,swiss
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.2331337601252212,swiss
+CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,1.2338475101405761,mazzatorta
+CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,1.2405588028663024,swiss
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2435160355573907,swiss
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.2436073474297324,mazzatorta and swiss
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.2473140302104877,mazzatorta
+CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2479822997809782,mazzatorta
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.248543826213122,mazzatorta
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.2493219317505007,swiss
+COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],1.2508978152709322,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.2525804230510118,swiss
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.253093479525902,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2544333907376006,mazzatorta
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2544489954403404,mazzatorta and swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,mazzatorta
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,1.2578957329638771,mazzatorta and swiss
+CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.2580215857840296,swiss
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.2602062139183252,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.265896559378767,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2677429840395533,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2716218656999372,swiss
+NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.2721660588211523,mazzatorta
+O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.2728492955894033,swiss
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2735988378970775,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2770454101830115,swiss
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.2774401112445704,mazzatorta
+O=N(=O)c1ccc(c(c1)N)C,1.279187677997853,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2798406965940432,swiss
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.280188271227964,mazzatorta
+CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2841971462426878,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2848577466043891,mazzatorta and swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.285376897128516,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)C,1.286098038116031,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.286820378541783,swiss
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2868960417984983,mazzatorta
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.287190413172402,mazzatorta and swiss
+CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC,1.2908912329029336,swiss
+C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.2941362877160807,swiss
+CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,1.2961242226802938,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2969236723843232,mazzatorta and swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2984147471171126,swiss
+COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,1.3000842641666306,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,1.3018124301338776,mazzatorta and swiss
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,1.3025526926274749,swiss
+CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.302657301989526,swiss
+Cc1cccc(c1O)C,1.3087946941073485,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,mazzatorta
+S=C1NCCCN1,1.3169619721135797,swiss
+CN(C(=S)SSC(=S)N(C)C)C,1.3202996191280358,mazzatorta
+[O-][Br](=O)=O,1.321545358579602,mazzatorta
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.322183249787766,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,1.322776417451734,mazzatorta
+CCCN(C(=O)SCC)CCC,1.3229499580527195,mazzatorta
+Nc1ccc(cc1)Cl,1.3276065528189747,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,1.3338191028424158,swiss
+CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,1.3372138456888123,mazzatorta
+ClCC=CCl,1.3376388791974851,mazzatorta
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.3407114619354228,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3428771906003532,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.344900000029291,mazzatorta
+[O-][As](=O)([O-])[O-],1.3468840068344332,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3480148945878891,mazzatorta
+[S-]C(=S)NCCNC(=S)[S-].[Zn+2],1.3505969838253369,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.3533904493269542,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.354479485094126,swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.3639034458432429,swiss
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.3650393299393615,swiss
+S=C1NCCCN1,1.3661781926983205,swiss
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.3668144329404721,mazzatorta
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.367370643858509,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.3685663781727047,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.369877357140688,swiss
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.370111513834565,swiss
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.371508895032877,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.3766679947209994,swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3811468505131965,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.3842918746267547,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.384376054498974,swiss
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,1.3867609023838614,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386909067965439,mazzatorta
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.3876506550542822,swiss
+CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.3926307718235211,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,1.3934036908207148,swiss
+CNC(=S)S,1.3967148564744987,swiss
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.398504958795708,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.3989182722159768,swiss
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.3996588688637353,mazzatorta
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.4073569873961393,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411773125869789,mazzatorta
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169486617141684,mazzatorta
+CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,1.4183119750954112,swiss
+Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,1.4216129602890024,swiss
+CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,1.4232556456725831,mazzatorta
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.425436324184721,mazzatorta
+CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,1.4258760926640153,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.4266525603430633,swiss
+CC(Cc1ccccc1)N,1.4320213492988039,mazzatorta
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.4329265583997897,swiss
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.4341521813264824,swiss
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.434187587211136,mazzatorta
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.4395553268068126,swiss
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.4462747066967268,swiss
+CCCSP(=S)(Oc1ccc(cc1)SC)OCC,1.4477577716432979,mazzatorta
+O=C(C1=C(C)OCCS1)Nc1ccccc1,1.4578096795663429,swiss
+ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.458183705956146,swiss
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.4588702587486133,mazzatorta
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.4637193927516177,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4649211813101468,swiss
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.4674749278877894,mazzatorta
+CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4674749278877894,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.467564135493289,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4693393488275133,mazzatorta
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.4703900101310987,swiss
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.4704028387745753,swiss
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.4717648285027363,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.47670887081321,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4773210761437898,mazzatorta
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.4790581780219383,mazzatorta
+FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,1.4826589214770083,swiss
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,1.4854920926979605,mazzatorta
+CN1CN(C)CSC1=S,1.4859838195993507,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,1.4860902121726176,swiss
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.4910530201781254,mazzatorta
+CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,1.4915914964033394,swiss
+Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.4927514860812132,swiss
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.4934002719580364,swiss
+Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.4947007586050614,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.4988448473794327,swiss
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,1.500120551043568,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.5033332211199513,swiss
+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],1.5156004979460933,swiss
+CN(C(=S)SSC(=S)N(C)C)C,1.5176696240691985,swiss
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,1.5196049539832321,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.521087361070694,mazzatorta and swiss
+Nc1ncn[nH]1,1.5267466629082658,mazzatorta
+Nc1n[nH]cn1,1.5267466629082658,swiss
+CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.5306788154847526,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.530737774822598,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.5344387080305875,swiss
+C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.5351529104366932,swiss
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.5359130396208096,mazzatorta and swiss
+N#Cc1cc(Br)c(c(c1)Br)O,1.5392524581558031,swiss
+CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,1.539447927138442,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5408639423123824,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.5447895722241949,mazzatorta and swiss
+CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.5453990229022387,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.5472631473134424,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.5493198912379038,swiss
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.549581519063189,mazzatorta
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.549581519063189,swiss
+OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.550259406220714,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.5561583389288367,mazzatorta
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.5566118285721733,mazzatorta
+CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,1.558351987474352,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.558603397145632,mazzatorta
+Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5590909179347823,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.5605567725507532,mazzatorta
+CSCC(=NOC(=O)NC)C(C)(C)C,1.5609358621389502,mazzatorta
+CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,1.5677685143097857,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.56812182123316,swiss
+O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.5695540488911521,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.571654591815115,mazzatorta
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.5719462386203693,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.5738792912533845,swiss
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.5762300113736614,mazzatorta
+CCNc1nc(NCC)nc(n1)Cl,1.58034158903942,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5892227666227903,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,mazzatorta
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.5913361259361893,swiss
+OC(=O)C(Oc1ccc(cc1C)Cl)C,1.5913530743442346,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.600222475511201,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,mazzatorta and swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6042019938366077,mazzatorta
+CCNc1nc(NCC)nc(n1)Cl,1.6056358873728713,mazzatorta
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.6278800180616648,swiss
+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,1.6296719922204896,mazzatorta
+CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,1.6306542448653294,swiss
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.6343809977454966,mazzatorta and swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.6419889676679056,mazzatorta
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,1.6420651529995463,swiss
+CN(C(=S)SSC(=S)N(C)C)C,1.6429995095590777,mazzatorta
+OC(=O)COc1ccc(cc1Cl)Cl,1.6454882002557272,mazzatorta and swiss
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.6459107778477526,mazzatorta and swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6472195324286747,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.6507613373118732,swiss
+CN1CN(C)CSC1=S,1.6539601434301947,swiss
+CNC(=O)CSP(=S)(OC)OC,1.6613443344212997,mazzatorta
+Clc1cccc(c1)c1ccccc1,1.6736026866528875,mazzatorta
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6743201731565742,swiss
+ClC=C,1.6819157859967353,mazzatorta
+CCP(=S)(Sc1ccccc1)OCC,1.6925467518283757,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.6936178678498022,mazzatorta and swiss
+CCOc1snc(n1)C(Cl)(Cl)Cl,1.6946486305533763,swiss
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.6960699357246314,swiss
+OC(=O)COc1ccc(cc1C)Cl,1.7003184083376452,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7008851163994632,mazzatorta
+CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.706328134457621,swiss
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7106563548813654,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7122878245565132,mazzatorta
+OC(=O)C(CCP(=O)(O)C)N,1.7139254461244264,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.718739312944987,swiss
+CN1CCC(CC1)C1CCN(CC1)C,1.7189666327522726,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7199454660267528,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.7231247788684516,mazzatorta
+N#Cc1c(Cl)cccc1Cl,1.7304170139333868,swiss
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.7400479400777458,swiss
+COCC(N(c1c(C)csc1C)C(=O)CCl)C,1.7416261510318811,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7627076624325413,mazzatorta
+CC(NC(=S)[S])CNC(=S)S[Zn],1.7630850363724944,swiss
+CC(NC(=S)[S])CNC(=S)S[Zn],1.7630850363724944,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.7646735975166132,mazzatorta
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.764850463526756,mazzatorta and swiss
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.777777917639287,swiss
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7843888703871507,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.7915317697343827,mazzatorta and swiss
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,1.7930123052435918,swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.7953374882517812,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8008758853766749,mazzatorta
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.8014803697588322,swiss
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,1.8074883004964988,swiss
+CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.8152234217491505,swiss
+N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.8155357106530094,swiss
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.8192148650265614,swiss
+Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.820333331309502,swiss
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.8215698600522623,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,mazzatorta
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.8250684064715574,swiss
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.825126471112583,mazzatorta
+CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.8330669051288462,swiss
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.8343995974825886,mazzatorta
+N#Cc1c(Cl)cccc1Cl,1.8376148441427587,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.8391414693200085,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,1.8417279953479162,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,1.8424525744221922,swiss
+CON(C(=O)Nc1ccc(cc1)Br)C,1.8429362996173768,swiss
+CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,1.846185135655471,swiss
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.850596120491417,swiss
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8510890068906436,swiss
+CCN(C(=O)SCC)C1CCCCC1,1.8560488835760365,mazzatorta
+NC1=C(Cl)C(=O)c2c(C1=O)cccc2,1.8563607647254567,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.8596176754405975,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8615709799939963,mazzatorta
+CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.8628991954208771,mazzatorta
+O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.863247733673337,swiss
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.8635648295416174,swiss
+COP(=O)(NC(=O)C)SC,1.8648991662342804,mazzatorta and swiss
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.8683813356508745,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,1.8705356902176227,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.876475019057268,mazzatorta
+CN1CCC(CC1)C1CCN(CC1)C,1.8864577200460362,mazzatorta
+COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,1.8865580460346785,swiss
+CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,1.890691494753251,swiss
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.895001050700366,swiss
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.896880746454286,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.8994226972104038,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.9062282185012702,swiss
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.9105187973125632,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.910554141726166,swiss
+S=C1NCCN1,1.9123605316873589,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.92020393882764,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.9272355789492495,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.9272355789492495,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.9432475594325607,swiss
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.948307358201963,swiss
+CCCSP(=O)(SCCC)OCC,1.953075825769965,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9591604053146598,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9637704559137055,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.9700888950875557,mazzatorta and swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,swiss
+CCSC(=O)N1CCCCCC1,1.9715100834781099,mazzatorta
+CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,1.9724057881737742,swiss
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.9817989775037086,swiss
+COP(=O)(OC=C(Cl)Cl)OC,1.98263271644647,mazzatorta and swiss
+FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.9951629390616903,mazzatorta
+CCCSP(=O)(SCCC)OCC,1.997013659143215,swiss
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,mazzatorta
+OCC(CCl)O,2.002124545188498,swiss
+c1scc(n1)c1nc2c([nH]1)cccc2,2.002701007590486,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,mazzatorta
+CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,2.003948257998995,swiss
+Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,2.004066604522654,swiss
+N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,2.0047071116780755,swiss
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0049706079134992,swiss
+COP(=O)(OC=C(Cl)Cl)OC,2.011905013931404,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,2.016567677914724,swiss
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.0223586898833017,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,2.0251706470154947,swiss
+CON(C(=O)Nc1ccc(cc1)Cl)C,2.0307005985741227,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.031451678702528,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,2.033046777818888,swiss
+CCCN(C(=O)SCc1ccccc1)CCC,2.03861687869583,swiss
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,2.0392344018800066,swiss
+CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,2.0436874691588054,mazzatorta
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,2.0552459785864565,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.0663406481945277,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0701418925937802,swiss
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,2.076476215866559,swiss
+Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,2.083735603129189,mazzatorta
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,2.085477026124033,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,mazzatorta
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,2.087517551170895,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.089882745849489,mazzatorta
+N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.0938643699223247,swiss
+Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.100015437450609,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.106487904221944,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,2.1159129945213895,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,swiss
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.130733068630403,swiss
+Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.13623711914471,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,2.137081876700897,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.1471176164896835,mazzatorta and swiss
+Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.1476664224397912,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.149323138641405,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1583590177532916,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,2.159009899464302,mazzatorta
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.1597809534601558,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.1625567716931373,swiss
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.1661965219008414,mazzatorta and swiss
+O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,2.1704903882021958,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,2.170818490231342,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.179450456028215,mazzatorta
+CCP(=S)(Sc1ccccc1)OCC,2.192857502539446,mazzatorta
+COP(=O)(SC)N,2.1953767727402536,mazzatorta
+ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.1973836067160732,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,2.197760066703943,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,2.197821700327843,mazzatorta
+ClC([N+](=O)[O-])(Cl)Cl,2.2158393487780885,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.2190565454174904,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.22634517935135,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.244956432365732,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.2462254954430265,swiss
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.251501873386263,mazzatorta and swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516879065790425,mazzatorta and swiss
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.260158776826446,swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.2645927430857946,mazzatorta
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,2.2677590743838145,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.276363751548955,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,2.276700340769475,swiss
+COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,2.2796504759139355,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486,mazzatorta
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,2.2845565889047834,mazzatorta
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.300578564106544,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.303556236861001,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.3055264253989747,mazzatorta and swiss
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.3072764272991098,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,2.309954619710552,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.3291791803052426,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.3295964190287313,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,2.3457079184197034,mazzatorta
+Clc1cccc(n1)C(Cl)(Cl)Cl,2.363431871892868,mazzatorta
+Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,2.379457960150401,mazzatorta
+CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,2.3796869305976593,mazzatorta
+CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,2.3796869305976593,swiss
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,2.3820356307764845,mazzatorta and swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3835770037343176,mazzatorta
+CCCCSP(=O)(SCCCC)SCCCC,2.4007284258395325,mazzatorta
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,2.408089899068857,swiss
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,2.4090356263428507,swiss
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,2.4426251517586928,swiss
+CNC(=O)Oc1cccc2c1OC(O2)(C)C,2.4456562348692845,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197,swiss
+Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,2.4811177240761255,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.5085682643170304,swiss
+C1CCN2C(C1)C1CCCCN1CC2,2.5250847639672274,mazzatorta
+C1CCN2C(C1)C1CCCCN1CC2,2.532628712352521,mazzatorta
+CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.535123128541814,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.544789572224195,mazzatorta and swiss
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.556345932387095,mazzatorta
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.574873529491226,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.5773937472129362,mazzatorta
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,2.585645126657133,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.587220359179703,mazzatorta and swiss
+OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.605618372320464,swiss
+S=C1NCCN1,2.611330536023378,mazzatorta
+O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.6230764755819704,swiss
+CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,2.640031784174095,mazzatorta
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+CCCSP(=O)(SCCC)OCC,2.685458670870119,swiss
+COP(=O)(SC)N,2.687209307853558,mazzatorta and swiss
+CNC(=O)C=C(OP(=O)(OC)OC)C,2.6954017736563625,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.7014962455330385,swiss
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.7213378390900194,swiss
+CNC(=O)CCSCCSP(=O)(OC)OC,2.7260038862407203,mazzatorta
+ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,2.7357253846684157,mazzatorta
+C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.7420815496859414,swiss
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.780101260955034,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.7913436994927525,mazzatorta
+COC(=O)C=C(OP(=O)(OC)OC)C,2.8064580114337825,mazzatorta
+COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.8064580114337825,swiss
+CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.8125920975774465,mazzatorta
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+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.84103473961659,mazzatorta
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,2.849366346253572,swiss
+CCOP(=O)(N1CCSC1=O)SC(CC)C,2.8725388374884626,swiss
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+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.9135689793436312,mazzatorta
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.9148164919472213,swiss
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,2.9375684468373877,swiss
+COP(=O)(SCCS(=O)(=O)CC)OC,2.9416499077893463,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.9451954997790453,mazzatorta
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.9542859410591324,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,2.962374330085281,mazzatorta
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,2.992124256232415,mazzatorta
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.9922948856352196,mazzatorta
+OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,3.003562759689381,swiss
+COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,3.0223586898833017,mazzatorta
+CCOP(=O)(SC(CC)C)SC(CC)C,3.034055505212864,mazzatorta
+CCS(=O)CCSP(=O)(OC)OC,3.0490123894936456,swiss
+CNC(=O)CSP(=S)(OC)OC,3.0592942995229597,swiss
+c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,3.066963437904847,mazzatorta
+CCOP(=O)(SC(CC)C)SC(CC)C,3.085640973700997,swiss
+CCSCCSP(=S)(OCC)OCC,3.095966448265008,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,3.14352487453815,swiss
+COP(=O)(SC)N,3.1496172391186557,mazzatorta
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,3.151656905172596,mazzatorta
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.1741391562322345,mazzatorta
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.181187083707245,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.1828843613117277,mazzatorta
+OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,3.207356212694859,mazzatorta
+CCSCSP(=S)(OCC)OCC,3.211485180279816,mazzatorta and swiss
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.2146060934806684,mazzatorta
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,3.2319615946008633,swiss
+CNC(=O)ON=CC(SC)(C)C,3.279352906359489,mazzatorta
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2892735261180657,mazzatorta
+CCSCCSP(=S)(OCC)OCC,3.438385878959815,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,3.4600461583436033,swiss
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.483914356975709,mazzatorta
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.558351987474352,mazzatorta and swiss
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.580821061438942,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996,mazzatorta
+Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,3.6948421712135144,swiss
+CCOP(=S)(SCSC(C)(C)C)OCC,3.7610761540075845,mazzatorta
+CCSCCSP(=S)(OCC)OCC,3.8363318462173313,mazzatorta
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8624876468778706,mazzatorta
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8697627521147706,swiss
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.8818676000790955,mazzatorta
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,4.192363513110009,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,4.562186041152654,mazzatorta
+ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,4.7084979508104,mazzatorta
diff --git a/regression/training_log10.json b/regression/training_log10.json
new file mode 100644
index 0000000..b4ede58
--- /dev/null
+++ b/regression/training_log10.json
@@ -0,0 +1,10 @@
+{
+  "species": "Rats",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "source": "https://github.com/opentox/loael-paper/blob/revision/data/training_log10.csv",
+  "unit": "mmol/kg_bw/day",
+  "qmrf": {
+    "group": "",
+    "name": ""
+  }
+}