smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
FC(F)(F)c1cccc(NC2=NCC(CI)S2)c1 | CI | 0 |
Fc1ccc(NC2=NCC(CI)S2)c(F)c1 | CI | 0 |
NS(=O)(=O)c1ccc(NC2=NCC(CI)S2)cc1 | CI | 0 |
CCOC(=O)C(=CNc1ccc(NC2=NCC(C)S2)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)P(=O)(OCC)OCC | CI | 0 |
CCN(CC)CCNC(=O)c1ccc(C)c(OCc2ccccc2)c1[N+](=O)[O-] | CI | 0 |
COc1ccc(CC#N)c(OCc2ccccc2)c1 | CI | 0 |
O=S(O)c1cc(Cl)cc(Cl)c1OCc1ccccc1.[NaH] | CI | 0 |
O=[N+]([O-])c1cc(Cl)ccc1OCc1ccccc1 | CI | 0 |
COc1cc(Cl)cc(N(O)C(C)=O)c1OCc1ccccc1 | CI | 0 |
COc1cc(C(C[N+](=O)[O-])SC(C)=O)ccc1OCc1ccccc1 | CI | 0 |
C#CCC(O)c1ccc(OC)c(OCc2ccccc2)c1 | CI | 0 |
C=CCc1c(C(O)CNC(C)C)ccc(OC)c1OCc1ccccc1.CC(=O)O | CI | 0 |
C=C(Cl)c1c(OC)cccc1OCc1ccccc1 | CI | 0 |
CC(=NO)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 | CI | 0 |
O=C(NO)c1cccc(OCc2ccc(Br)cc2)c1 | CI | 0 |
CN(O)C(=O)c1ccc(OCc2cccc(Cl)c2)cc1 | CI | 0 |
O=C(NO)c1ccc(OCc2ccccc2)cc1 | CI | 0 |
O=C(NO)c1ccc(OCc2cccc(Cl)c2)cc1 | CI | 0 |
O=C(Cc1ccc(OCc2cccc(Cl)c2)cc1)NO | CI | 0 |
O=C(C=Cc1ccc(OCc2cccc(Cl)c2)cc1)NO | CI | 0 |
CN(O)C(=O)Cc1ccc(OCc2cccc(Cl)c2)cc1 | CI | 0 |
CN(O)C(=O)C=Cc1ccc(OCc2cccc(Cl)c2)cc1 | CI | 0 |
O=C1NC(=O)C(=Cc2ccccc2Br)C(=O)N1 | CI | 0 |
CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 | CI | 0 |
Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 | CI | 0 |
Cc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 | CI | 0 |
O=C1NC(=O)C(=Cc2ccc(F)cc2)C(=O)N1 | CI | 0 |
COc1ccccc1C=C1C(=O)NC(=O)NC1=O | CI | 0 |
O=C1NC(=O)C(=Cc2ccccc2)C(=O)N1 | CI | 0 |
COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 | CI | 0 |
O=C1NC(=O)C(=Cc2ccc(Cl)cc2)C(=O)N1 | CI | 0 |
Cc1ccccc1C=C1C(=O)NC(=O)NC1=O | CI | 0 |
O=C1NC(=O)C(=Cc2cccc(F)c2)C(=O)N1 | CI | 0 |
O=C1NC(=O)C(=Cc2cccc(Cl)c2)C(=O)N1 | CI | 0 |
O=C1NC(=O)C(=Cc2ccccc2F)C(=O)N1 | CI | 0 |
O=C1NC(=O)C(=Cc2cccc(Br)c2)C(=O)N1 | CI | 0 |
O=C1NC(=O)C(=Cc2ccccc2Cl)C(=O)N1 | CI | 0 |
N#Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 | CI | 0 |
O=C1NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1 | CI | 0 |
O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1 | CI | 0 |
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC | CI | 0 |
COc1ccccc1C=C1N=C(c2ccccc2)OC1=O | CI | 0 |
COc1cccc(C=C2N=C(c3ccccc3)OC2=O)c1OC | CI | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1ccc(Cl)cc1Cl | CI | 0 |
Nc1ccc(C2=NC(=Cc3cccc(N)c3)C(=O)O2)cc1 | CI | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1c(O)cc(O)cc1O | CI | 0 |
CC(=O)Nc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1 | CI | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1cc(Cl)ccc1Cl | CI | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1ccccc1O | CI | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1ccc(Br)cc1 | CI | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1ccccc1Cl | CI | 0 |
COc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(OC)c1OC | CI | 0 |
CCOc1cc(C=C2N=C(c3ccccc3)OC2=O)ccc1O | CI | 0 |
CC(=O)Nc1ccc(C2=NC(=Cc3ccc(Cl)c(Cl)c3)C(=O)O2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C2=NC(=Cc3ccc(Cl)cc3)C(=O)O2)cc1 | CI | 0 |
COc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1OC | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1 | CI | 0 |
CS(=O)(=O)N(CCC#N)c1ccc(C=C2N=C(c3ccccc3Cl)OC2=O)cc1 | CI | 0 |
CN(C)c1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1 | CI | 0 |
Cc1ccccc1C=C1N=C(c2ccccc2)OC1=O | CI | 0 |
COc1ccc(-n2nc(C)ccc2=O)cc1 | CI | 0 |
COc1ccc(-n2nc(C)cc(Cl)c2=O)cc1 | CI | 0 |
COc1ccc(-n2nc(C)cc(N)c2=O)cc1 | CI | 0 |
CCOC(=O)c1ccc(-n2nc(C)cc(Cl)c2=O)cc1 | CI | 0 |
O=c1cc(Cl)c(Cl)nn1-c1ccccc1 | CI | 0 |
Nc1cc(=O)n(-c2ccccc2)nc1Cl | CI | 0 |
Cc1cc(Cl)c(=O)n(-c2ccccc2)n1 | CI | 0 |
CCOc1cnn(-c2ccccc2)c(=O)c1Cl | CI | 0 |
NNc1cnn(-c2ccccc2)c(=O)c1Cl | CI | 0 |
O=c1c(Cl)c(Cl)cnn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CCOc1ccc(-n2nc(C(=O)O)cc(Cl)c2=O)cc1 | CI | 0 |
O=c1c(Cl)c(Cl)cnn1-c1ccccc1 | CI | 0 |
N#Cc1c(N)c(C(=O)O)nn(-c2cccc(C(F)(F)F)c2)c1=O | CI | 0 |
CC(C)(C)NNc1c([N+](=O)[O-])cnn(-c2ccccc2)c1=O | CI | 0 |
COC(=O)NNc1c([N+](=O)[O-])cnn(-c2ccccc2)c1=O | CI | 0 |
O=c1c(NO)c([N+](=O)[O-])cnn1-c1ccccc1 | CI | 0 |
NC(=S)NNc1c([N+](=O)[O-])cnn(-c2ccccc2)c1=O | CI | 0 |
COC(=O)c1nn(-c2ccccc2)c(=O)cc1N=[N+]=[N-] | CI | 0 |
CN(N)c1cnn(-c2ccccc2)c(=O)c1Cl | CI | 0 |
O=C1C(=Cc2ccccc2)CCCC1=Cc1ccccc1 | CI | 0 |
O=C1C(=Cc2ccc(Cl)c(Cl)c2)CCCC1=Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
O=C1C(=Cc2ccc(F)cc2)CCCC1=Cc1ccc(F)cc1 | CI | 0 |
O=C1C(=Cc2ccc(Br)cc2)CCCC1=Cc1ccc(Br)cc1 | CI | 0 |
CN(C)CCCOc1ccc(C=C2CCCC(=Cc3ccc(OCCCN(C)C)cc3)C2=O)cc1 | CI | 0 |
CC(=C1CCCC(=C(C)c2ccccc2)C1=O)c1ccccc1 | CI | 0 |
CC1CC(=Cc2ccc(O)c(O)c2)C(=O)C(=Cc2ccc(O)c(O)c2)C1 | CI | 0 |
CC1CC(=Cc2ccc(OC(=O)C(C)(C)C)cc2)C(=O)C(=Cc2ccc(OC(=O)C(C)(C)C)cc2)C1 | CI | 0 |
COc1cc(C=C2CC(C)CC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | CI | 0 |
CN(C)Cc1cc(C=C2CCCC(=Cc3ccc(O)c(CN(C)C)c3)C2=O)ccc1O | CI | 0 |
O=C1C(=Cc2ccc(O)cc2)CCCC1=Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
COc1cc(C=C2CCC(C)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC | CI | 0 |
CC1CCC(=Cc2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Cl)cc1 | CI | 0 |
CC1CCC(=Cc2ccc(F)cc2)C(=O)C1=Cc1ccc(F)cc1 | CI | 0 |
COc1ccc(C=C2CCC(C)C(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC | CI | 0 |
CC1CCC(=Cc2ccc(N(C)C)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1 | CI | 0 |
COc1cc(C=C2CCCC(=Cc3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O | CI | 0 |
O=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)CCCC1=Cc1ccc(O)c([N+](=O)[O-])c1 | CI | 0 |
CC(C)(C)c1cc(C=C2CCCC(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(C(C)(C)C)c1O | CI | 0 |
COc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1OC | CI | 0 |
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