smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=C1C(=O)OC2C=C(C)CCC=C(C)CC(OC(=O)C(=CCO)CO)C12 | 0 |
C=C1C(=O)OC2C1CCC(C)=C1C(=O)C3OC3(C)C12 | 0 |
C=C1C(=O)OC2C1CCC(C)=C1C(=O)C=C(C)C12 | 0 |
CCOC(=O)C(NC(C)=O)C(c1ccccc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)C(c1ccccc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(NC(C)=O)C(c1ccccc1)[Sn](Cl)(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(NC(C)=O)C(c1ccc(OC)cc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)C(c1ccc(OC)cc1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)C(C)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
COP(=N[Si](C)(C)C)(OC)OC | 0 |
COP(=O)(OC)N(C)[Si](C)(C)C | 0 |
COC(=O)C1Cc2ccc(O)c(O)c2CN1.Cl | 0 |
N#CC(=Cn1ccc(=O)[nH]c1=S)c1nc2ccccc2s1 | 0 |
CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccccc1 | 0 |
N#CC(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)c1ccc2ccccc2c1 | 0 |
C=CCNC(=S)NC=C(C#N)c1nc2ccccc2s1 | 0 |
COc1ccccc1NC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(C)=O | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=Cn2c(=S)[nH]c3ccc([N+](=O)[O-])cc32)cc1 | 0 |
Oc1nc2ccccc2nc1C=CNC(=S)NCc1ccccc1 | 0 |
COc1ccccc1NC(=O)C(=CNC(N)=S)C(C)=O | 0 |
COc1ccccc1NC(=O)C(=CN1CCNC1=S)C(C)=O | 0 |
CC(=O)C(=CNC(=S)C(N)=S)C(=O)Nc1ccccc1 | 0 |
N#CC(=CNC(=S)NC1CCCCC1)c1nc2ccccc2s1 | 0 |
O=C(C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)c1ccccc1)c1ccccc1 | 0 |
C=CCNC(=S)NC=C(c1ccccc1)S(=O)Cc1ccccc1 | 0 |
N#CC(=CNC(=S)C(N)=S)c1nc2ccccc2s1 | 0 |
COc1ccccc1NC(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(C)=O | 0 |
O=S(Cc1ccccc1)C(=CNC(=S)Nc1ccccc1)c1ccccc1 | 0 |
N#CC(=Cn1ccc(=O)[nH]c1=S)C(=O)c1ccc2ccccc2c1 | 0 |
NC(=S)C(=S)NC=Cc1nc2ccccc2nc1O | 0 |
COc1ccccc1NC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1 | 0 |
O=C(C(=Cn1c(=O)cc[nH]c1=S)C(=O)c1ccccc1)c1ccccc1 | 0 |
CC(=O)NNC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1 | 0 |
N#CC(=CNC(=S)Nc1cc(Cl)ccc1Cl)c1nc2ccccc2s1 | 0 |
O=C(C(=CNC(=S)NC1C(=O)Nc2ccccc21)C(=O)c1ccccc1)c1ccccc1 | 0 |
CC(=O)C(=CNC(N)=S)C(C)=O | 0 |
O=C1NC(=O)C(=CNC(=S)Nc2ccccc2)C(=O)N1 | 0 |
C=CCNC(=S)NC=C1C(=O)NC(=O)NC1=O | 0 |
O=C1NC(=O)C(=CNC(=S)NN=C2C(=O)Nc3ccccc32)C(=O)N1 | 0 |
CCOC1=C=C=C(NC=C2SC(=S)NC2=O)C=C1 | 0 |
O=C(OCc1ccccc1)C(c1ccccc1)=[N+]1C(=S)Nc2ccc([N+](=O)[O-])cc21 | 0 |
CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 | 0 |
C=CCNC(=S)NC=Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)NNC(=S)NC=C(C(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)NNC(=S)NC=C(C(=O)c1ccccc1)c1ccccc1 | 1 |
CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 | 0 |
C=CCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccc(Cl)cc1 | 0 |
CC(=O)C(=Cn1c(=S)sc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccc(Cl)cc1 | 0 |
CC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)Nc1ccc(Cl)cc1 | 0 |
CC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)C(=CNC(N)=S)C(=O)Nc1ccc(Cl)cc1 | 0 |
CC(=S)NC=Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC(=O)NNC(=S)NC=C(C(C)=O)C(=O)Nc1ccc(Cl)cc1 | 0 |
CC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)Nc1ccc(Cl)cc1 | 0 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)ccc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)ccc1O.[NaH] | 1 |
CC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)NNC(=S)NC=Cc1c(C)ccc([N+](=O)[O-])c1[N+](=O)[O-] | 0 |
C=CCNC(=S)NC=C(C(=O)c1ccccc1)c1ccccc1 | 0 |
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21 | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(Cl)cc1 | 0 |
CC1=CC(=O)C(=CNC(=S)Nc2cc(Cl)ccc2Cl)C(=O)O1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=O)CC(=O)NC1=S | 0 |
O=C1NC(=O)C(=CNC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1 | 0 |
CCCCOC(=O)C(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)C=C(C)C | 0 |
COc1ccc(C=C2SC(=S)N(C=C(C#N)C(=O)c3ccc4ccccc4c3)C2=O)cc1OC | 0 |
CCCCOC(=O)C(=O)C(=CNC(=S)c1cccnc1)C(=O)C=C(C)C | 0 |
CC1=CC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(=O)O1 | 0 |
C=CCNC(=S)NC=C1C(=O)N(c2ccccc2)N=C1C | 0 |
O=C1NC(=O)C(=CN2C(=O)C(=Cc3ccc(O)cc3)SC2=S)C(=O)N1 | 0 |
CCOC(=O)CC(=O)C(=CNC(=S)NNC(C)=O)C(=O)OCC | 0 |
CC1=CC(=O)C(=CN2C(=O)C(=Cc3cccc(O)c3)SC2=S)C(=O)O1 | 0 |
NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)NC(=O)NC2=O)cc1 | 0 |
N#CC(=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S)c1nc2ccccc2s1 | 0 |
O=C1NC(=O)C(=CNC(=S)Nc2cc(Cl)ccc2Cl)C(=O)N1 | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C(C(C)=O)C(N)=O)C2=O)cc1 | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C1C(=O)NC(=O)NC1=O | 0 |
COc1ccccc1NC(=O)C(=CN1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O | 0 |
CC(=S)NC=C1C(=O)NC(=O)NC1=O | 0 |
CC1CCC2C(C(=O)OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)=COC(OC3OC(CO)C(O)C(O)C3O)C12 | 0 |
CC1CCC2C(C(=O)OC3C4CCOC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)=COC(OC3OC(CO)C(O)C(O)C3O)C12 | 0 |
Cc1oc2ccccc2c(=O)c1C | 0 |
Cc1cc(=O)c2ccccc2o1 | 0 |
C=CCNC(=S)NC=C(C#N)C(=O)OC | 0 |
CC1=CC(=O)C(=CNC(=S)Nc2cccc(C)c2C)C(=O)O1 | 0 |
COc1ccccc1NC(=S)NC=C1C(=O)C=C(C)OC1=O | 0 |
NC(=S)NC=C1C(=O)CCCC1=O | 0 |
CC(=O)C(=CNC(N)=S)C(N)=O | 0 |
CCCCNC(=S)NC=C1C(=O)C=C(C)OC1=O | 0 |
Cc1ccc(NC(=S)NC=C(c2ccccc2)S(=O)Cc2ccccc2)c(C)c1 | 0 |
O=S(Cc1ccccc1)C(=Cn1c(=S)[nH]c2ccccc21)c1ccccc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1=CNC(N)=S | 0 |
CC(=O)NNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1 | 0 |
O=C(NC=C(c1ccccc1)S(=O)Cc1ccccc1)Nc1ccccc1Cl | 1 |
O=c1ccn(C=C(c2ccccc2)S(=O)Cc2ccccc2)c(=S)[nH]1 | 0 |
CC(=O)C(=Cn1c(=S)sc2ccccc21)C(=O)Nc1ccccc1 | 0 |
COc1ccccc1NC(=O)C(=CNC(=S)C(N)=S)C(C)=O | 0 |
CC(=O)NNC(=S)NC=C1C(=O)N(c2ccccc2)N=C1C | 0 |
CCOc1ccc(NC(=S)NC=C2C(=O)C=C(C)OC2=O)cc1 | 0 |
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