smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Nc1ncnc2sc(Nc3ccccc3)nc12 | CM | 1 |
Cc1nc(N)c2nc(Nc3ccccc3)sc2n1 | CI | 0 |
Sc1nc(S)c2nc(Nc3ccccc3)sc2n1 | CI | 0 |
CSc1nc(SC)c2nc(Nc3ccccc3)sc2n1 | CI | 0 |
Nc1c(O)nc2c(c1N)CCC2 | CI | 0 |
CC(=O)Nc1cc(O)nc2c1CCC2 | CI | 0 |
Nc1c2c(nc(O)c1N=O)CCC2 | CI | 0 |
COC(=O)c1c(C#N)c(N)nc2c1CCC2 | CI | 0 |
CCc1c(C#N)c(S)nc2c1CCC2 | CM | 1 |
CC1OC(OC2C(O)C(O)C(NC(=N)N)C(O)C2NC(=N)N)C(OC2OC(CO)C(O)C(O)C2N(C)C=N)C1(O)CO.O=S(=O)(O)O | CI | 0 |
CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=NNC(N)=S)OC(CO)C(O)C1O.O=S(=O)(O)O | CI | 0 |
CC1OC(OC2C(O)C(O)C(NC(=N)N)C(O)C2NC(=N)N)C(OC2OC(CO)C(O)C(O)C2N(C)N=O)C1(O)C=O | CI | 0 |
CNC1C(OC2C(OC3C(O)C(O)C(O)C(O)C3O)OC(C)C2(O)CO)OC(CO)C(O)C1O.N=C(N)N.NC(=O)O.O=S(=O)(O)O | CI | 0 |
CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O | CI | 0 |
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O | CI | 0 |
COc1ccc2c(c1[N+](=O)[O-])CCC1C2CCC2(C)C(=O)CCC12 | CI | 0 |
CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CC(Br)C2=O | CI | 0 |
CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2=O | CI | 0 |
CC12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CCC2=O | CI | 0 |
CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)c(CCC(=O)OC)c4C)c(C)c3CC | CI | 0 |
CCCCCc1c2ccc(n2)c(CCCCC)c2ccc([nH]2)c(CCCCC)c2ccc(n2)c(CCCCC)c2ccc1[nH]2 | CI | 0 |
CCCCCCCCCCc1c2ccc(n2)c(CCCCCCCCCC)c2ccc([nH]2)c(CCCCCCCCCC)c2ccc(n2)c(CCCCCCCCCC)c2ccc1[nH]2 | CI | 0 |
ClCCCCCc1c2ccc(n2)c(CCCCCCl)c2ccc([nH]2)c(CCCCCCl)c2ccc(n2)c(CCCCCCl)c2ccc1[nH]2 | CI | 0 |
C[N+](C)(C)CCCCCc1c2ccc(n2)c(CCCCC[N+](C)(C)C)c2ccc([nH]2)c(CCCCC[N+](C)(C)C)c2ccc(n2)c(CCCCC[N+](C)(C)C)c2ccc1[nH]2.[Cl-] | CI | 0 |
O=C1NC(=O)C(CCCCO)N1 | CI | 0 |
CC1(C)NC(=O)N(C(C)(C)C(=O)O)C1=O | CI | 0 |
CC1(CC(O)(C(F)(F)F)C(F)(F)F)NC(=O)NC1=O | CI | 0 |
COC(=O)C(C)N1C(=O)NC(C(C)C)C1=O | CI | 0 |
COC(=O)C(C)NC(=O)C(CSC)N1C(=O)NC(C(C)C)C1=O | CI | 0 |
CCCCN(CCCC)CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2.O=P(O)(O)O | CI | 0 |
COc1ccc2nc3c(c(NCCCN(C)C)c2c1)CCCC3 | CI | 0 |
O=C(O)c1c2c(nc3ccccc13)CCCC2 | CI | 0 |
Nc1c2c(nc3ccccc13)CCCC2.O=C(O)CCC(=O)C(=O)O | CI | 0 |
CN(C)C=Nc1c2c(nc3ccccc13)CCCC2 | CI | 0 |
COc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CCN | CI | 0 |
NCC(O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 | CI | 0 |
O=S(=O)(O)c1ccc(Nc2ccnc3ccccc23)cc1 | CI | 0 |
O=S(=O)(O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 | CI | 0 |
Cc1cc(Nc2ccc(S(=O)(=O)O)cc2)c2ccccc2n1 | CI | 0 |
C=C(C)C1CCC2(C)OC2C1 | CI | 0 |
C=C(C)COC(=O)C1CC2OC2CC1C(=O)OCC(=C)C | CI | 0 |
C=CCOC(=O)C1CC2OC2CC1C(=O)OCC=C | CI | 0 |
CCOC(=O)C1CC2OC2CC1C(=O)OCC | CI | 0 |
CCOC(=O)C1CC2OC2CC1C | CI | 0 |
Cc1ccc(C=C2CCOC2=O)cc1 | CI | 0 |
COc1ccc(C=C2CCOC2=O)cc1OC | CI | 0 |
CN(C)c1ccc(C=C2CCOC2=O)cc1 | CI | 0 |
O=C1OCCC1=Cc1ccc(O)cc1 | CI | 0 |
Nc1ccccc1C(O)=C1CCOC1=O | CI | 0 |
N#CC1(c2ccccc2)CCOCC1 | CI | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)(F)F | CI | 0 |
CCOC(=O)C1C(c2ccc(F)cc2)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)(F)F | CI | 0 |
CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)(F)F)OC1(O)C(F)(F)F | CI | 0 |
COC1CC(N)(c2ccccc2)C(O)C(C)O1 | CI | 0 |
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O | CI | 0 |
CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O | CI | 0 |
COc1cc2oc(-c3ccc(O)cc3)c(OC3OC(C)C(O)C(O)C3O)c(=O)c2c(O)c1OC | CI | 0 |
CC1OC(Oc2c(-c3ccc(O)c(O)c3O)oc3cc(O)ccc3c2=O)C(O)C(O)C1O | CI | 0 |
COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc1 | CI | 0 |
N=C(N)Nc1nnn[nH]1 | CI | 0 |
OCC(O)C(O)C(O)C(O)c1nnn[nH]1 | CI | 0 |
OCC(O)C(O)C(O)c1nnn[nH]1 | CI | 0 |
CCCCCC(=O)NC(=S)Nc1nnn[nH]1 | CI | 0 |
CN(C)C=Nc1nnn[nH]1 | CI | 0 |
CN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1 | CI | 0 |
COc1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1OC | CI | 0 |
COc1cc(OC)c(C=Cc2ccc3ccccc3[n+]2[O-])c(OC)c1 | CI | 0 |
CC[n+]1c(C=Cc2ccc(N(CCCl)CCCl)cc2)ccc2cc(I)ccc21.[I-] | CI | 0 |
CC[n+]1c(C=Cc2ccc(N(CCCl)CCCl)cc2)ccc2cc(Br)ccc21.[I-] | CI | 0 |
COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12 | CI | 0 |
C=C(C)c1ccc2c(c1)C(=O)CC1C(C)(C#N)CCCC21C | CI | 0 |
CC(=O)OC(C)(C)c1ccc2c(c1)C(=O)CC1C(C)(C#N)CCCC21C | CI | 0 |
COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)C(Br)C12 | CI | 0 |
COC(=O)C1(C)CCCC2(C)c3cc(OC)ccc3C(=O)C(Cl)C12 | CI | 0 |
COC(=O)C(CNC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1 | CI | 0 |
COC(=O)C(CNC(=O)C=Cc1ccc(OC)c(OC)c1)NC(=O)C=Cc1ccc(OC)c(OC)c1 | CI | 0 |
COc1ccc(C=CC(=O)NCC(NC(=O)C=Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC | CI | 0 |
CC(=O)Oc1ccc(C=CC(=O)NCC(NC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O | CI | 0 |
c1ccc2c(-c3csc(-c4c[nH]c5ccccc45)n3)c[nH]c2c1 | CI | 0 |
Brc1ccc2c(-c3csc(-c4c[nH]c5cc(Br)ccc45)n3)c[nH]c2c1 | CI | 0 |
Brc1ccc2c(-c3nc(-c4c[nH]c5ccccc45)cs3)c[nH]c2c1 | CI | 0 |
Brc1ccc2c(-c3csc(-c4c[nH]c5ccccc45)n3)c[nH]c2c1 | CI | 0 |
O=c1c2cc(-c3ccccc3)cnc2sn1-c1ccc(Br)cc1 | CM | 1 |
O=c1c2cc(-c3ccccc3)cnc2sn1-c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(-n2sc3ncc(-c4ccccc4)cc3c2=O)cc1 | CM | 1 |
CCCCc1ccc(-n2sc3ncc(-c4ccccc4)cc3c2=O)cc1 | CM | 1 |
Clc1ccccc1-c1nn2c(CCCCCCCCc3nnc4sc(-c5ccccc5Cl)nn34)nnc2s1 | CI | 0 |
Clc1ccc(-c2nn3c(CCCCCCCCc4nnc5sc(-c6ccc(Cl)cc6)nn45)nnc3s2)cc1 | CI | 0 |
Oc1ccccc1-c1nn2c(CCCCCCCCc3nnc4sc(-c5ccccc5O)nn34)nnc2s1 | CI | 0 |
Oc1ccc(-c2nn3c(CCCCCCCCc4nnc5sc(-c6ccc(O)cc6)nn45)nnc3s2)cc1 | CM | 1 |
CCC(C(=O)C(=O)OC)P1(=O)OC(C)(C)CN1C(C)(C)C | CI | 0 |
CCC(C=O)P1(=O)OC(C)(C)CN1C(C)(C)C | CI | 0 |
CCC(=COC)P1(=O)OC(C)(C)CN1C(C)(C)C | CI | 0 |
CCP1(=O)OC(C)(C)CN1C(C)(C)C | CI | 0 |
O=c1[nH]c(=O)n(CCOc2ccccc2)cc1Nc1ccccc1 | CI | 0 |
Cc1cccc(Nc2cn(CCOc3ccccc3)c(=O)[nH]c2=O)c1 | CI | 0 |
O=c1[nH]c(=O)n(CCOc2ccc(Cl)cc2)cc1Nc1ccccc1 | CI | 0 |
Cc1ccc(OCCn2cc(Nc3ccccc3)c(=O)[nH]c2=O)cc1 | CI | 0 |
Cc1ccccc1Nc1cn(COCc2ccccc2)c(=O)[nH]c1=O | CI | 0 |
Cc1cccc(Nc2cn(COCc3ccccc3)c(=O)[nH]c2=O)c1 | CI | 0 |
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