smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1c(Cc2ccccc2)n(C(C)OCCN(O)C(N)=O)c(=O)[nH]c1=O | CI | 0 |
Cc1c(Cc2ccccc2)n(COCCCO)c(=O)[nH]c1=O | CM | 1 |
CC(=O)OCCCOCn1c(Cc2ccccc2)c(C)c(=O)[nH]c1=O | CM | 1 |
CCc1c(Cc2cc(C)cc(C)c2)n(COCCCO)c(=O)[nH]c1=O | CA | 1 |
CCc1c(Cc2ccccc2)n(COCCCO)c(=O)[nH]c1=O | CA | 1 |
CCc1c(Cc2ccccc2)n(COCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | CI | 0 |
CCc1c(Cc2cc(C)cc(C)c2)n(COCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | CA | 1 |
CCc1c(Cc2ccccc2)n(COCCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | CI | 0 |
Cc1nc2ccc(S(=O)(=O)Nc3ccccc3)cc2c(=O)n1NC(=O)CNc1ccccc1 | CI | 0 |
COc1ccccc1NCC(=O)Nn1c(C)nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2c1=O | CI | 0 |
COc1ccc(NCC(=O)Nn2c(C)nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3c2=O)cc1 | CI | 0 |
Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2c(=O)n1NC(=O)CNc1ccccc1Cl | CI | 0 |
Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c(=O)n1NC(=O)CNc1ccc(Cl)cc1 | CI | 0 |
O=C(CNc1ccccc1C(=O)O)Nn1cnc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2c1=O | CI | 0 |
O=C(CNc1ccccc1[N+](=O)[O-])Nn1cnc2ccc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])cc2c1=O | CI | 0 |
CC(=O)Nc1ccc(NCC(=O)Nn2cnc3ccc(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)cc3c2=O)cc1 | CI | 0 |
CC(=O)c1ccccc1NCC(=O)Nn1cnc2ccc(S(=O)(=O)Nc3ccccc3C(C)=O)cc2c1=O | CI | 0 |
COc1ccc(OC)c(NCC(=O)Nn2cnc3ccc(S(=O)(=O)Nc4cc(OC)ccc4OC)cc3c2=O)c1 | CI | 0 |
CN(C)CCCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(=O)c1c23.Cl | CI | 0 |
CN(C)CCn1c(=O)c2ccc(NCCNCCO)c3c(=O)c4ccccc4n(c1=O)c23.Cl | CI | 0 |
COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3c(=O)n(CCN(C)C)c(=O)n2c31.Cl | CI | 0 |
COc1ccc2c(c1)c(=O)c1c(NCCNCCO)ccc3c(=O)n(CCN(C)C)c(=O)n2c31.Cl | CI | 0 |
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(=O)c1c23 | CI | 0 |
CN(C)CCN(C)c1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(=O)c1c23 | CI | 0 |
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccc(O)cc4c(=O)c1c23 | CI | 0 |
CN(C)CCn1c(=O)c2ccc(NCCNCCO)c3c(=O)c4cc(O)ccc4n(c1=O)c23 | CI | 0 |
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccc([N+](=O)[O-])cc4c(=O)c1c23 | CI | 0 |
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccc(N)cc4c(=O)c1c23 | CI | 0 |
Oc1ccc2c(c1)-c1c(c3cc(O)ccc3n1CCN1CCOCC1)CC2 | CI | 0 |
c1ccc2c(c1)CCc1c-2n(CCN2CCOCC2)c2ccccc12 | CI | 0 |
COc1ccc2c(c1)-c1c(c3ccccc3n1CCN1CCOCC1)CC2 | CI | 0 |
COc1ccc2c(c1)c1c(n2CCN2CCOCC2)-c2ccccc2CC1 | CI | 0 |
COc1ccc2c(c1)-c1c(c3cc(OC)ccc3n1CCN1CCOCC1)CC2 | CI | 0 |
COc1ccc2c(c1)CCc1c-2n(CCN2CCOCC2)c2ccc(OC)cc12 | CI | 0 |
COc1ccc2c(c1)c1c(n2CCN2CCOCC2)-c2cccc(OC)c2CC1 | CI | 0 |
Oc1ccc2c(c1)-c1c(c3ccccc3n1CCN1CCOCC1)CC2 | CI | 0 |
Oc1ccc2c(c1)CCc1c-2n(CCN2CCOCC2)c2ccc(O)cc12 | CI | 0 |
Oc1ccc2c(c1)c1c(n2CCN2CCOCC2)-c2ccccc2CC1 | CI | 0 |
CC(=O)NC(C)c1ccc(N=NN2CCCC2)cc1 | CI | 0 |
COc1ccc(N=NN2CCCC2)cc1 | CI | 0 |
Fc1ccc(N=NN2CCCC2)cc1 | CI | 0 |
Brc1ccc(N=NN2CCCC2)cc1 | CI | 0 |
FC(F)(F)c1ccc(N=NN2CCCC2)cc1 | CI | 0 |
N#Cc1ccc(N=NN2CCCC2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(N=NN2CCCC2)cc1 | CI | 0 |
CC(=O)c1ccc(N=NN2CCCC2)cc1 | CI | 0 |
COc1cccc(N=NN2CCCC2)c1 | CI | 0 |
Brc1cccc(N=NN2CCCC2)c1 | CI | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1ccccc1 | CI | 0 |
COc1ccc(C=C2N=C(N3CCCCC3)NC2=O)cc1 | CI | 0 |
Cc1ccc(C=C2N=C(N3CCCCC3)NC2=O)cc1 | CI | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1ccc(Cl)cc1 | CI | 0 |
O=C1NC(N2CCCC(CO)C2)=NC1=Cc1ccccc1 | CI | 0 |
COc1ccc(C=C2N=C(N3CCCC(CO)C3)NC2=O)cc1 | CI | 0 |
O=C1NC(N2CCCC(CO)C2)=NC1=Cc1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(C=C2N=C(N3CCCC(CO)C3)NC2=O)cc1 | CI | 0 |
O=C1NC(N2CCCC(CO)C2)=NC1=Cc1ccc(O)cc1 | CI | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1ccccc1O | CI | 0 |
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | CI | 0 |
CCCCOC(C)(C)C=CC(O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | CI | 0 |
C=C(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | CI | 0 |
C=C(C)C=CC(O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | CI | 0 |
C=C(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | CI | 0 |
CC(C)=CCC(O)C(C)(O)C1C(O)CC2(C)C3CCc4cc(O)c(OC5OC(CO)C(O)C(O)C5O)cc4C3(C)C(=O)CC12C | CI | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CCC(C)(C)O)C(O)CC12C | CI | 0 |
CC(=O)C1C(O)CC2(C)C3CCc4cc(O)c(OC5OC(CO)C(O)C(O)C5O)cc4C3(C)C(=O)CC12C | CI | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C | CI | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)CCC(C)(C)O)C(O)CC12C | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccc1 | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccccc2)cc1 | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccc1O | CI | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccccc2O)cc1 | CI | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc(C=Nn2c(-c3ccc(C)cc3)n[nH]c2=O)cc1 | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccc1Cl | CI | 0 |
Cc1cn(C2CC(=CC#N)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
COC(=O)C=C1C(CO[Si](C)(C)C(C)(C)C)OC(n2cc(C)c(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
COC(=O)C=C1C(CO[Si](C)(C)C(C)(C)C)OC(n2cc(C)c(=O)n(C)c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C(=CC#N)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | CI | 0 |
COC(=O)C=C1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=CC#N | CI | 0 |
COC(=O)C=C1C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=CC(=N)NO | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=CCO | CI | 0 |
COC(=O)C=C1C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O | CI | 0 |
COc1ccc(C(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCC2C(=O)O)cc1 | CI | 0 |
COc1cc(C(c2ccccc2)N2C(=O)CCC2C(=O)O)cc(OC)c1OC | CI | 0 |
COc1ccc(C(c2ccccc2)N2C(=O)CCC2C(=O)O)cc1OC | CI | 0 |
COc1ccc(C(c2ccc(OC)cc2)N2C(=O)CCC2C(=O)O)cc1 | CI | 0 |
COC(=O)C1CCC(=O)N1C(c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
COC(=O)C1CCC(=O)N1C(c1ccccc1)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
COC(=O)C1CCC(=O)N1C(c1ccccc1)c1ccc(OC)c(OC)c1 | CI | 0 |
COC(=O)C1CCC(=O)N1C(c1ccc(OC)cc1)c1ccc(OC)cc1 | CI | 0 |
COC(=O)C1CCC(=O)N1C(c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
COc1cc(C(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCC2C(=O)O)cc(OC)c1OC | CI | 0 |
CC1CN=C(N(C(=O)Nc2ccccc2)c2ccccc2)S1 | CI | 0 |
CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(Cl)c(Cl)c2)S1 | CI | 0 |
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