path: root/data/Acute_toxicity-Daphnia_magna.csv

SMILES,-log[LC50_mmol/L]
BrC(Br)Br,0.7400000000000002
BrC=C(Br)Br,1.33
Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,4.019
Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,3.723
Brc1ccc(cc1)Oc1ccccc1,2.979
C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,3.064
C/C=C/c1ccc(cc1)OC,4.337
C1=CC2C(C1)C1C=CC2C1,1.0999999999999996
C1CCC=CC1,0.9409999999999998
C1CCCC1,0.8090000000000002
C1CCCCC1,1.3399999999999999
C1CCCNC1,0.9300000000000002
C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,4.371
C=CC#N,0.7799999999999998
C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,1.112
C=Cc1ccccc1,0.5329999999999999
CBr,1.6319999999999997
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,4.693
CC(=O)C,-2.327
CC(=O)CC(=O)C,0.323
CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,-0.044999999999999894
CC(=O)Nc1ccc(cc1)O,1.2160000000000002
CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,-0.40700000000000003
CC(C1OCC=CCO1)C,-0.7280000000000002
CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,2.96
CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,3.537
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,4.1
CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,3.4240000000000004
CC(Cc1ccc(cc1)C(C(=O)O)C)C,1.3550000000000004
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,2.721
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.1020000000000003
CC(Cl)(Cl)Cl,0.718
CC(Cl)(Cl)F,0.577
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,3.458
CC(NC(C)C)C,-0.6480000000000001
CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,-0.041999999999999836
CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,2.4400000000000004
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,1.838
CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,3.8579999999999997
CC(c1ccc(cc1)O)(CC(C)(C)C)C,3.3600000000000003
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,1.3010000000000002
CC(c1ccccc1)C,0.7719999999999998
CCc1ccccc1N,1.1790000000000003
CC1=CC(=O)CC(C1)(C)C,0.06099999999999994
CC1=CC=C(CC1)C(C)C,1.867
CC1=CCC(CC1)C(=C)C,2.373
CC1=CCC2CC1C2(C)C,0.5219999999999998
CC=O,-2.45
CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.7140000000000004
CCC(=O)O,0.16999999999999996
CCC(C(CO)C)O,-1.78
CCC(Cl)Cl,0.6309999999999998
CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,0.7250000000000001
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,3.0
CCC(c1ccccc1OC(=O)NC)C,3.3200000000000003
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,-0.7989999999999999
CCC=O,-0.18500000000000003
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,0.819
CCCC(=O)O,0.16000000000000017
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.7199999999999998
CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,1.3330000000000002
CCCCC,0.8700000000000001
CCCCC(=O)O,0.3580000000000001
CCCCC(C(=O)O)CC,0.08000000000000007
CCCCC(CO)CC,0.1150000000000002
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,2.7489999999999997
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,1.5499999999999998
CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,3.383
CCCCCC,1.3399999999999999
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1.8499999999999996
CCCCCCCCCc1ccc(cc1)O,3.064
CCCCCCCCc1ccc(cc1)O,3.3600000000000003
CCCCCCCCn1sccc1=O,3.074
CCCCCCCO,0.22599999999999995
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,-0.3740000000000001
CCCCN(C(=O)SCCC)CC,1.4740000000000002
CCCCN=C=S,2.4290000000000003
CCCCNC(=O)OCC#CI,3.848
CCCCNC(=S)N,0.8500000000000001
CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.8780000000000001
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,2.1900000000000004
CCCCOCCCC,0.7000000000000002
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,2.2910000000000004
CCCCOP(=O)(Oc1ccccc1)OCCCC,3.042
CCCCc1ccccc1,2.548
CCCN(C(=O)SCC)CCC,1.6079999999999997
CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,3.1879999999999997
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,3.24
CCCO,-2.065
CCCOC(=O)NCCCN(C)C,0.25
CCCS,3.1020000000000003
CCCSP(=O)(SCCC)OCC,3.5789999999999997
CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,4.044
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,6.140000000000001
CCN=C=S,2.308
CCNC(=S)NCC,-0.16199999999999992
CCNC(=S)Nc1ccccc1,0.351
CCNc1nc(NCC)nc(n1)Cl,0.33099999999999996
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,3.447
CCO,-2.41
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,2.0300000000000002
CCOC(=O)CC,-0.17300000000000004
CCOC(=O)CC(=O)OCC,-0.10099999999999999
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,5.349
CCOC(=O)c1ccccc1C(=O)OCC,0.6030000000000001
CCOC(=O)c1ocnc1C,-0.3319999999999999
CCOCC,-1.27
CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,6.141
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,3.442
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,5.564
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,5.15
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,5.849
CCOP(=S)(SCSC(C)(C)C)OCC,5.207000000000001
CCOc1cc(ccc1C(=O)OC)NC(=O)C,0.07200000000000006
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,2.0359999999999996
CCP(=S)(Sc1ccccc1)OCC,4.483
CCS,2.5620000000000003
CCSC(=O)N1CCCCCC1,1.4370000000000003
CCSCSP(=S)(OCC)OCC,4.128
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,0.27700000000000014
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,0.7949999999999999
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,1.6020000000000003
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.3070000000000004
CCc1ccc(cc1)N,3.13
CCc1ccc(nc1)C,0.4809999999999998
CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,1.6319999999999997
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,0.432
CN(C(=O)N(C)C)C,-1.399
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,4.037
CN(C(=S)N(C)C)C,-0.7679999999999998
CN(C(=S)N)C,0.3919999999999999
CN(C(=S)SC(=S)N(C)C)C,1.8579999999999997
CN(C(=S)SSC(=S)N(C)C)C,3.059
CN(C(CSC(=O)N)CSC(=O)N)C,4.378
CN(P(=O)(N(C)C)N(C)C)C,-1.57
CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,0.5729999999999998
CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,3.4299999999999997
CN(c1ccccc1)C,1.3849999999999998
CN(c1ccccc1)C(=S)N,0.298
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,-0.31499999999999995
CN1CCCC1c1cccnc1,1.7329999999999997
CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,0.6739999999999999
CN1CN(C)CSC1=S,2.4699999999999998
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,2.76
CNC(=O)CSP(=S)(OC)OC,2.13
CNC(=O)O/N=C(/C(=O)N(C)C)\SC,2.12
CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,2.9000000000000004
CNC(=O)O/N=C/C(SC)(C)C,2.551
CNC(=O)Oc1cccc2c1OC(C2)(C)C,3.5199999999999996
CNC(=O)Oc1cccc2c1OC(O2)(C)C,3.883
CNC(=O)Oc1cccc2c1cccc2,2.942
CNC(=S)N,0.9790000000000001
CNC(=S)N(C)C,-0.8119999999999998
CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,0.008000000000000018
CNc1ccccc1,2.79
CO,-2.011
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,2.742
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,3.7560000000000002
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.33
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.6520000000000001
COC(=O)c1ccccc1C(=O)OC,0.77
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,2.4749999999999996
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.536
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,1.3390000000000004
COCC(O)C,-2.41
COCC(OC(=O)C)C,-0.4889999999999999
COCC(OCC(O)C)C,-1.112
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,4.699
COP(=O)(NC(=O)C)SC,1.1070000000000002
COP(=O)(SC)N,3.6180000000000003
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,4.671
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,4.341
COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,4.858
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,4.012
COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,3.176
COc1c(O)cc(c(c1Cl)Cl)Cl,2.527
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],2.636
COc1cc(Cl)c(c(c1O)Cl)Cl,2.372
COc1ccc(cc1)N,2.5709999999999997
COc1ccc(cc1Cl)NC(=O)N(C)C,0.1549999999999998
COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,0.5939999999999999
COc1cccc(c1)N,2.6420000000000003
COc1cccc(c1)O,0.48
COc1ccccc1,0.432
COc1ccccc1N,1.0110000000000001
COc1ccccc1O,0.6800000000000002
COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,2.1319999999999997
CSc1ccc(cc1C)OP(=S)(OC)OC,3.79
CSc1nc(NC2CC2)nc(n1)NC(C)(C)C,1.4850000000000003
CSc1nc(nc(n1)N)NC(C)(C)C,1.2880000000000003
Cc1cc(C)c(cc1C)C,2.45
Cc1ccc(c(c1)C)C,1.5300000000000002
Cc1ccc(c(c1)C)O,1.7649999999999997
Cc1ccc(cc1)C,0.524
Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,1.1399999999999997
Cc1ccc(cc1)C(C)C,1.3170000000000002
Cc1ccc(cc1)Cl,1.9329999999999998
Cc1ccc(cc1)O,0.71
Cc1ccc2c(c1)ccc(n2)C,0.6179999999999999
Cc1ccc2c(c1)cccc2,1.9800000000000004
Cc1ccc2c(c1)ccs2,1.0250000000000004
Cc1cccc(c1)C,0.653
Cc1cccc(c1)N,2.168
Cc1cccc(c1)O,0.7599999999999998
Cc1cccc(c1)[N+](=O)[O-],1.04
Cc1cccc2c1cccc2,2.0010000000000003
Cc1ccccc1C,0.7909999999999999
Cc1ccccc1O,0.863
CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,-0.641
Cc1csc2c1cccc2,1.7560000000000002
ClC(=C(Cl)Cl)Cl,1.0019999999999998
ClC(=C)Cl,0.27999999999999975
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,5.067
ClC(=O)C(C)(C)C,-0.42399999999999993
ClC(C(Cl)(Cl)Cl)(Cl)Cl,1.9269999999999996
ClC(C(Cl)(Cl)Cl)Cl,1.186
ClC(C(Cl)Cl)Cl,0.45999999999999996
ClC(C(F)(F)F)Cl,0.9540000000000002
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,5.271000000000001
ClC(Cl)(Cl)Cl,0.6429999999999998
ClC(Cl)Cl,0.254
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,3.7199999999999998
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.508
ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,2.3
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.21
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.777
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.623
ClC=C(Cl)Cl,0.4849999999999998
ClC=CCl,-0.3580000000000001
ClCC(CCl)Cl,0.6549999999999998
ClCC(Cl)(Cl)Cl,0.8420000000000001
ClCC(Cl)C,0.3389999999999999
ClCC1CO1,0.5870000000000002
ClCC=CCl,1.322
ClCCCl,-0.5099999999999998
ClCCOCOCCCl,-0.06300000000000017
ClCCP(=O)(O)O,0.04400000000000002
Clc1c(Cl)ccc(c1Cl)Cl,2.5999999999999996
Clc1c(Cl)cccc1Cl,1.75
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,2.5599999999999996
Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,4.61
Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,5.779999999999999
Clc1cc(C)c(c(c1)Cl)O,2.6319999999999997
Clc1cc(Cl)c(c(c1)Cl)Cl,1.8739999999999997
Clc1cc(Cl)c(c(c1)Cl)O,1.495
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,1.6740000000000004
Clc1cc(Cl)c(cc1N)Cl,1.7610000000000001
Clc1cc(Cl)c(cc1O)Cl,1.8639999999999999
Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,5.4399999999999995
Clc1cc(Cl)c(cc1c1ccccc1)Cl,2.6399999999999997
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,2.878
Clc1cc(cc(c1)Cl)[N+](=O)[O-],1.4340000000000002
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,1.2569999999999997
Clc1ccc(c(c1)C)O,2.691
Clc1ccc(c(c1)Cl)C,2.42
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.713
Clc1ccc(c(c1)Cl)Cl,1.83
Clc1ccc(c(c1)Cl)N,2.4299999999999997
Clc1ccc(c(c1)Cl)O,1.7969999999999997
Clc1ccc(c(c1)Cl)[N+](=O)[O-],1.6600000000000001
Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,3.989
Clc1ccc(c(c1)N)Cl,1.742
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,3.109
Clc1ccc(c(c1)[N+](=O)[O-])C,1.2679999999999998
Clc1ccc(cc1)/C=N/N/C(=N/N=C/c1ccc(cc1)Cl)/N,3.6500000000000004
Clc1ccc(cc1)Cl,1.138
Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,1.992
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.7110000000000003
Clc1ccc(cc1)[N+](=O)[O-],1.3099999999999996
Clc1ccc(cc1)c1ccc(cc1Cl)Cl,3.2089999999999996
Clc1ccc(cc1)c1ccccc1,2.6260000000000003
Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl,5.16
Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl,3.99
Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F,3.2119999999999997
Clc1ccc2c(c1)cccc2,2.5
Clc1cccc(c1)Cl,1.3040000000000003
Clc1cccc(c1)[N+](=O)[O-],0.8399999999999999
Clc1cccc(c1)c1ccccc1,2.641
Clc1cccc2c1cccc2,2.0090000000000003
Clc1ccccc1,0.9180000000000001
Clc1ccccc1Cl,1.787
CN1C2=C(C(=O)N(C1=O)C)NC=N2,-0.42799999999999994
CN1C=C(c2ccccc2)C(=O)C(=C1)c1cccc(c1)C(F)(F)F,1.9000000000000004
CN1C=NC2=C1C(=O)N(C(=O)N2C)C,0.028000000000000018
FCC(F)(F)F,-0.9820000000000002
C1=C(C(=O)NC(=O)N1)F,0.7160000000000002
OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O,0.742
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.5789999999999997
Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2,2.7539999999999996
CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1,1.835
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,5.582000000000001
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,5.678000000000001
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,6.945
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,6.063000000000001
N#CN/C(=N\C)/NCCSCc1[nH]cnc1C,-0.467
N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C,3.4749999999999996
N#CSCSC#N,3.2510000000000003
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,6.132999999999999
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,7.047000000000001
N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,1.92
N#Cc1ncccn1,0.33999999999999986
NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N,-0.07200000000000002
NC(=O)C=C,-0.351
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NC(=O)N1c2ccccc2C=Cc2c1cccc2,1.234
NC(=O)c1c(Cl)cccc1Cl,-0.6520000000000001
NC(=S)N,0.8839999999999999
NC(=S)Nc1ccccc1,0.476
NCC=C,0.13300000000000006
NCCN,0.3580000000000001
NNC(=O)c1ccncc1,0.7749999999999999
Nc1cc(Cl)cc(c1)Cl,2.16
Nc1ccc(c(c1Cl)Cl)Cl,2.4299999999999997
Nc1ccc(cc1)Cl,3.409
Nc1cccc(c1)N,1.263
Nc1ccccc1,2.3710000000000004
C1CC(OC1CO)N2C=CC(=NC2=O)N,-0.9279999999999999
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,1.404
O1CC1,-0.6680000000000001
O1CC1c1ccccc1,1.0179999999999998
O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],2.301
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,5.112
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,4.802
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,4.478
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,3.394
O=C1C=C(C)C(=O)C(=C1C)C,2.0010000000000003
O=C1C=C(C)C(=O)c2c1cccc2,2.545
O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C,1.2489999999999997
O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C,2.17
O=C1CNC(=S)N1,0.7690000000000001
O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],0.508
O=C1NCCN1,-1.812
O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,0.8839999999999999
O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,1.5659999999999998
O=CCCCC=O,0.7879999999999998
O=CN(C)C,-2.296
O=Cc1ccc(c(c1O)O)O,0.669
O=Cc1ccccc1,0.976
O=N(=O)c1ccccc1O,1.024
O=NN(c1ccccc1)c1ccccc1,1.4029999999999996
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,2.5119999999999996
O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F,1.2249999999999996
O=S1(=O)C=Cc2c1cccc2,1.072
O=S1(=O)c2ccccc2c2c1cccc2,1.5700000000000003
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.075
O=C1NC(=S)NC=C1,1.221
O=C1Oc2ccccc2C=C1,1.032
CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,0.2200000000000002
O=S1c2ccccc2-c2ccccc12,1.0010000000000003
OC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,1.5010000000000003
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,0.5990000000000002
OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,1.5599999999999996
OC(=O)CN(CC(=O)O)CC(=O)O,-0.2639999999999998
OC(=O)COc1ccc(cc1C)Cl,0.04700000000000018
OC(=O)COc1ccc(cc1Cl)Cl,0.7829999999999999
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,1.1870000000000003
OC(=O)c1ccccc1O,0.06800000000000007
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.6440000000000001
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.0099999999999998
OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C,0.9169999999999998
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,0.9020000000000002
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,0.27700000000000014
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,1.3049999999999997
OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)Cl,0.9609999999999999
OCC(C)C,-1.18
OCC(Cl)(Cl)Cl,0.001999999999999795
OCCNCCO,-0.04300000000000016
OCCO,-2.878
OCCOCC,-1.93
OCCOCCOCC,-1.47
OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,0.07699999999999992
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,0.024999999999999942
OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CO)C(C(C1N)O)O)N,0.08800000000000009
OC1CC(=CC(C1O)O)C(=O)O,0.17700000000000002
OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C,2.2910000000000004
Oc1ccc(c(c1)C)Cl,1.8520000000000003
Oc1ccc(cc1)Br,1.4640000000000004
Oc1ccc(cc1)Cl,1.4260000000000002
Oc1ccc(cc1)[N+](=O)[O-],1.016
Oc1ccc(cc1)c1ccccc1,1.6680000000000001
Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C,1.9619999999999997
Oc1ccc2c(c1)cccc2,1.6100000000000003
Oc1ccccc1,0.8500000000000001
Oc1ccccc1Cl,1.2380000000000004
Oc1ccccc1c1ccccc1,2.38
S=C1NCCN1,0.589
S=C=NC(=O)c1ccccc1,1.9320000000000004
S=C=NCCc1ccccc1,3.099
S=C=NCc1ccccc1,3.54
S=C=Nc1ccc(cc1)N=C=S,3.399
S=C=Nc1ccccc1,3.1310000000000002
S=C=S,1.5599999999999996
S=P(N1CC1)(N1CC1)N1CC1,-0.45999999999999996
SC1=Nc2ccccc2S1,1.4939999999999998
SCC(C(CS)O)O,0.758
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.1680000000000001
[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],0.8500000000000001
[O-][N+](=O)OCCOCCO[N+](=O)[O-],0.3389999999999999
[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],2.441
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.1379999999999999
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,1.79
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.3899999999999997
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,0.43000000000000016
[O-][N+](=O)c1ccc(c(c1)C)C,0.9780000000000002
[O-][N+](=O)c1ccc(c(c1)Cl)N,1.4889999999999999
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,0.718
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,2.402
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,1.6059999999999999
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],0.5910000000000002
[O-][N+](=O)c1cccc(c1C)C,1.5579999999999998
[O-][N+](=O)c1cccc(c1C)Cl,1.6109999999999998
[O-][N+](=O)c1cccc(c1Cl)Cl,1.62
[O-][N+](=O)c1ccccc1,0.6150000000000002
[O-][N+](=O)c1ccccc1C,1.1399999999999997
c1cc2cccc3c2c(c1)CC3,0.5750000000000002
c1cc[n+]2c(c1)c1cccc[n+]1CC2,2.01
c1ccc(cc1)Oc1ccccc1,2.433
c1ccc(cc1)c1ccccc1,1.9089999999999998
c1ccc2c(c1)[nH]c1c2cccc1,1.7000000000000002
c1ccc2c(c1)[nH]cc2,2.069
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,3.0039999999999996
c1ccc2c(c1)c1cccc3c1c2ccc3,3.2809999999999997
c1ccc2c(c1)c1ccccc1cc2,2.4059999999999997
c1ccc2c(c1)cc1c(c2)cccc1,3.7
c1ccc2c(c1)ccc1c2c2ccccc2o1,1.737
c1ccc2c(c1)ccc1c2c2ccccc2s1,3.027
c1ccc2c(c1)cccc2,1.1470000000000002
c1ccc2c(c1)cncc2,0.7109999999999999
c1ccc2c(c1)nc1c(c2)cccc1,1.851
c1ccc2c(c1)nccc2,0.5299999999999998
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,0.6190000000000002
c1ccc2c(c1)sc1c2cccc1,2.5970000000000004
c1ccc2c(c1)scc2,0.3570000000000002
c1cccnc1,-1.185
c1cccs1,-0.5790000000000002
c1coc(c1)CNc1ncnc2c1[nH]cn2,2.0540000000000003
BrC1CCCCC1,0.8900000000000001
C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,1.779
C=C1C2CCC(C1(C)C)C2,0.7919999999999998
C=CC=O,2.9930000000000003
CC#N,-1.943
CC(=O)OC(C1CCC(=CC1)C)(C)C,1.8860000000000001
CC(=O)OC1CCC2C1(C)C=CC1=C3CCC(=O)C=C3CCC21,2.5410000000000004
CC(=S)N,0.6379999999999999
CC(CC(O)(C)C)O,-1.78
CC(COc1ccccc1)O,-0.3860000000000001
CC(OC(=O)Nc1cccc(c1)Cl)C,1.7619999999999996
CC(OP(=O)(OC(C)C)C)C,-0.17099999999999982
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,2.37
CC1CCCCC1,1.819
CCCCCC=O,1.0389999999999997
CCCCCCCC,2.4699999999999998
CCCCCCCCCC,2.2990000000000004
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,3.194
CCCCNC(=S)NCCCC,0.52
CCCCOP(=O)(OCCCC)OCCCC,1.862
CCCCSP(=O)(SCCCC)SCCCC,4.676
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.9429999999999996
CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC,4.012
CCN(C(=O)SCc1ccc(cc1)Cl)CC,2.548
CCN(C(=O)c1cccc(c1)C)CC,0.07799999999999985
CCN(C(=S)SSC(=S)N(CC)CC)CC,2.976
CCNC(=S)N,0.9359999999999999
CCNCC,0.11799999999999988
CCNc1ccccc1,2.46
CCNc1nc(NC(C)C)nc(n1)Cl,0.601
CCNc1nc(NCC)nc(n1)SC,0.6299999999999999
CCOC(=O)C,-0.9100000000000001
CCOP(=O)(N1CCSC1=O)SC(CC)C,2.7619999999999996
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,3.5599999999999996
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,5.1129999999999995
CCOP(=S)(OP(=S)(OCC)OCC)OCC,6.15
CCc1ccccc1,1.5019999999999998
CN(C(=N)N=C(N)N)C,-1.017
CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C,2.551
CN=C=S,2.418
CNC,-0.041999999999999836
CNC(=O)ON=C(SC)C,3.9640000000000004
CNC(=O)Oc1ccccc1OC(C)C,1.9100000000000001
CNC(=S)NC,0.8250000000000002
CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,2.7830000000000004
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,3.3890000000000002
COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C,1.0709999999999997
COC(=O)Nc1nc2c([nH]1)cccc2,3.1189999999999998
COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,-0.4940000000000002
COP(=O)(OC=C(Cl)Cl)OC,6.099
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.5999999999999996
COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,5.0280000000000005
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,4.087
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,0.794
CS(=O)C,-2.505
C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.8230000000000004
Cc1c2ccccc2cc2c1cccc2,3.1900000000000004
Cc1cc(C)cc(c1)C,1.2999999999999998
Cc1ccc(cc1)[N+](=O)[O-],1.0099999999999998
Cc1cccc(c1O)C,1.0380000000000003
Cc1ccccc1,0.001999999999999795
Cc1ccccc1N,2.3120000000000003
ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.513
ClCC(Cl)Cl,0.492
ClCCCCl,-0.3919999999999999
ClCCOCCCl,-0.22199999999999998
ClCCl,-0.34100000000000014
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,2.3890000000000002
Clc1c(N)cc(c(c1Cl)Cl)Cl,2.559
Clc1c(O)cc(c(c1Cl)Cl)Cl,2.76
Clc1cc(Cl)c(c(c1Cl)O)Cl,2.6100000000000003
Clc1cc(Cl)c(cc1C)Cl,2.55
Clc1ccc(c(c1)[N+](=O)[O-])Cl,1.2510000000000003
Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,4.509
Clc1ccc(c(c1)c1ccccc1Cl)Cl,3.67
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,2.0199999999999996
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,1.8209999999999997
Clc1ccccc1c1ccccc1,2.4219999999999997
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,3.21
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.839
Nc1ccc(c(c1)Cl)Cl,2.4370000000000003
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,2.3810000000000002
Nc1cccc(c1)Cl,3.1079999999999997
Nc1ccccc1Cl,2.1900000000000004
NC1=NC(=S)c2nc[nH]c2N1,1.0060000000000002
O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,1.5350000000000001
O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,5.164
O=C1CCCN1C,1.9059999999999997
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,1.0220000000000002
O=C1NCC(O1)COc1cc(C)cc(c1)C,0.47000000000000014
O=Cc1ccccc1O,1.4619999999999997
OC(=O)/C=C\C(=O)O,-0.23600000000000018
OC(=O)C(Oc1ccc(cc1)Cl)(C)C,0.4740000000000002
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.1030000000000002
OC(=O)CNCP(=O)(O)O,0.9079999999999998
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1.1210000000000004
OCCCl,-0.42099999999999976
OCCN(C)C,-0.04099999999999992
OCCOCCOCCO,-2.54
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,3.1100000000000003
Oc1cc(Cl)c(c(c1)Cl)Cl,2.4610000000000003
S=C(Nc1ccccc1)Nc1ccccc1,0.5310000000000001
S=C1SSC2=NCCN12,2.9219999999999997
[O-][N+](=O)c1ccccc1Cl,0.6400000000000001
c1cc2ccc3c4c2c(c1)ccc4ccc3,3.173
c1ccc(cc1)NNc1ccccc1,1.6509999999999998
c1ccc2c(c1)Oc1c(C2)cccc1,0.9529999999999998
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,3.2190000000000003
c1ccc2c(c1)oc1c2cccc1,1.995
c1ccccc1,-0.52