smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C1C2CC3OC3CC2C(=O)N1CCN1C(=O)C2CC3OC3CC2C1=O | 0 |
CC1CN1P(=O)(OCCC#N)N1CC1C | 0 |
Nc1nc(O)c(N=O)c(Nc2ccc(Cl)c(Cl)c2)n1 | 0 |
Nc1nc(N)c(N)c(Nc2ccccc2)n1.O=S(=O)(O)O | 0 |
O=C(NN=Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)NN=Cc1ccc(O)c(S(=O)(=O)O)c1 | 0 |
O=C(NN=Cc1cccc([N+](=O)[O-])c1)C(=O)NN=Cc1cccc([N+](=O)[O-])c1 | 0 |
C1CCC(NC2CCCCC2)CC1.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2 | 0 |
OCC12CCCC(CO)(COC1)C2O | 0 |
CC1(C)SCC(COC(=O)c2ccccc2)S1 | 0 |
O=P(Nc1nccc(Cl)n1)(Nc1nccc(Cl)n1)c1ccccc1 | 0 |
N#CC(=Cc1ccc2c(c1)OCO2)c1ccccc1 | 0 |
CC12CCC(C(S(=O)(=O)Nc3ccccc3)C1=O)C2(C)C | 0 |
COc1ccccc1C=C1N=C(c2ccccc2)OC1=O | 0 |
Cc1ccc(N2C=[N+](C)c3ccc(C)cc3C2)cc1 | 0 |
O=S1(=O)c2ccccc2C(O)(c2ccccc2)c2ccccc21 | 0 |
CCCCN(CCCC)CC1CC(C(C)(C)C)CCC1O | 0 |
O=C(Nc1ccccc1)NC(CSSCC(NC(=O)Nc1ccccc1)C(=O)O)C(=O)O | 0 |
CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)OCC | 0 |
CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CSSCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)OCC)NC(=O)OCc1ccccc1 | 0 |
COc1ccccc1C1C=NNC1 | 0 |
O=C(c1ccc(Cl)cc1)C1N=NCC1c1ccccc1 | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc(-c2c3ccccc3[o+]c3ccccc23)cc1 | 0 |
Cc1ccc(-c2cc(-c3ccccc3)[s+]c3ccc(C)cc23)cc1.O=P(O)(O)O | 0 |
C[N+](C)=C1C=CC(=C2C=C(c3ccccc3)Oc3ccccc32)C=C1 | 0 |
COc1cccc(C2CO2)c1 | 0 |
CCC1(Br)C(=O)NC(=O)NC1=O | 1 |
CN(C)C=C1C=CC=C1 | 1 |
CN(C)CC1CCCC1=O | 0 |
c1ccc2sc(N3CCCCC3)nc2c1 | 0 |
COc1ccc(CC[N+](C)(C)C)cc1 | 0 |
O=C(c1ccccc1)N1CCCCC1c1cccnc1 | 0 |
C1NNCN2CNNCN12 | 0 |
C=CCc1cc(C(CC)=C(CC)c2ccc(OCCN(CC)CC)c(CC=C)c2)ccc1OCCN(CC)CC | 0 |
COc1ccc2c(c1)CCC1C2CCC2(C)C(O)C(O)CC12 | 0 |
CCc1ccccc1N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 | 0 |
N=C(N)SCc1c2ccccc2c(CSC(=N)N)c2ccccc12 | 0 |
CC(=O)Nc1ccc(C=C(C#N)c2ccccc2)cc1 | 0 |
COc1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1 | 0 |
OCC(O)C(O)c1cnn(-c2ccccc2)n1 | 0 |
CC(O)C(O)C(O)C(O)c1nc2ccccc2[nH]1 | 0 |
O=C(NNc1ccccc1)C(O)C(O)C(O)C(O)C(O)CO | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(Oc2ccccc2)C(OC(C)=O)C1OC(C)=O | 0 |
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(C=NNc1ccccc1)=NNc1ccccc1 | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)c1nc2ccccc2[nH]1 | 0 |
OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OC2COC(c3ccccc3)OC21 | 0 |
CN(C)CC(=O)C1C(=O)N(C)c2ccccc21 | 0 |
CCOC(=O)CC1(CC(=O)OCC)C(=O)N(C)c2ccccc21 | 0 |
O=C1CCCC2CCCCN12 | 0 |
CCOC(=O)CC1CN(Cc2ccccc2)CCC1=O | 0 |
O=C(CC1(CC(=O)NCc2ccccc2)OCCO1)NCc1ccccc1 | 0 |
O=C1NC(=O)C2(CC2)C(=O)N1 | 0 |
CCOC(=O)C(=CNc1cccc(NC=C(C(=O)OCC)C(=O)OCC)c1)C(=O)OCC | 0 |
CCOc1ccc(C=NNC(=O)C(=O)NN=Cc2ccc(OCC)c(OCC)c2)cc1OCC | 0 |
O=C(NN=Cc1ccccc1S(=O)(=O)O)C(=O)NN=Cc1ccccc1S(=O)(=O)O | 0 |
CCOC(=O)C(c1ccccc1)[N+](C)(C)C | 0 |
O=S1CCCCS1 | 0 |
O=C1C2(CCCC13OC3c1ccccc1)OC2c1ccccc1 | 0 |
CC12CCC3C(CCC4OCCCC43C)C1CCC2O | 0 |
CSc1ncc(Br)c(Nc2cnc(O)nc2O)n1 | 0 |
Cc1nn(C)c(=O)[nH]c1=O | 0 |
COc1cc2c(c(OC)c1O)C(=O)CC(c1ccc(O)cc1)O2 | 0 |
Oc1nnc2ccc(nnc1O)c1ccccc21 | 0 |
C1OC1CN1CCC(C2CCN(CC3CO3)CC2)CC1 | 0 |
O=C1NC(=O)C(=NO)C(=O)N1 | 0 |
CCCCNc1nc(C(F)(F)F)nc2[nH]cnc12 | 0 |
COc1ccc(C2=CC(=Cc3ccc(O)cc3O)C(=O)O2)cc1 | 0 |
O=C1c2ccccc2C(c2ccccc2)(N2CCCCC2)N1c1ccccc1 | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C | 0 |
CCC(C)C(=CC(=O)O)C(=O)O | 0 |
N#CC1C2C=CC(CCC2)C1C#N | 0 |
CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O | 0 |
ON=C1CCCC(=NO)C1=NO | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(CN(CCO)C5)C3C2)C1O | 0 |
COCC12CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2 | 0 |
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14 | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(C=[N+](CCOC(C)=O)C5)C3C2)C1OC(C)=O | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(CN4CCOC45)C3C2)C1O | 0 |
CC(C)(C)NC(=O)CCC(=O)O | 0 |
O=C(O)CCC(=O)Nc1ccccc1 | 0 |
O=C(O)CCC(=O)NC(c1ccccc1)c1ccccc1 | 0 |
O=C1CCC(=O)N1C(c1ccccc1)(c1ccccc1)N1C(=O)CCC1=O | 0 |
CC(=O)N(C)C(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C1CCC(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C(O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
COCCCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
c1ccc(CSC(SCc2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=C(c1ccc(Cl)cc1)N1CC1 | 0 |
N#CSCc1ccc(Cl)cc1 | 0 |
OC1C(O)C2CC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl | 0 |
ClC1C(Cl)C2CC1C1CC3OC3C21 | 0 |
O=C1C=C(Nc2ccc(Cl)cc2Cl)C(=O)C=C1Nc1ccc(Cl)cc1Cl | 0 |
COc1ccc(C(=O)CC(=O)c2ccc3ccccc3n2)c(O)c1OC | 0 |
CCCCNC1C2CCC(C)(C1O)C2(C)C | 0 |
CCN(CC)CCCC(C)Nc1cc(-c2ccccc2)nc2ccccc12.O=P(O)(O)O | 0 |
CCN(CC)CCCC(C)Nc1cc(-c2ccccc2)nc2cc(Cl)ccc12.O=P(O)(O)O | 0 |
OCCN(CCO)CCCNc1ccnc2cc(Cl)ccc12 | 0 |
CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | 0 |
CCCCN(CCCC)C1CCC(Nc2ccnc3cc(Cl)ccc23)CC1 | 0 |
COc1cc(NCCCNCC(C)(C)C)c2ncccc2c1 | 0 |
CC(C)NCCCCCNc1cccc2cccnc12 | 0 |
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