smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc(F)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
COc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(Br)cc1 | CI | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccccc1 | CI | 0 |
COc1ccc(S(=O)(=O)NN=C(C)CN2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=C(C)CN2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1cccc(C(=O)O)c1 | CI | 0 |
COc1ccc(S(=O)(=O)NN=C(C)CN2C(=O)c3ccccc3C2=O)cc1OC | CI | 0 |
O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc(Br)cc1 | CI | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(F)cc1 | CI | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1ccccc1C)c(C)[n+]2[O-] | CI | 0 |
Cc1ccc(NC(=O)C(=O)CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 | CI | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2cc(Cl)ccc2Cl)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1ccccc1C(C)C)c(C)[n+]2[O-] | CI | 0 |
CCOc1ccc(NC(=O)C(=O)CC(=O)c2c[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1 | CI | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C)c(C)[n+]2[O-] | CI | 0 |
CCOc1ccc(NC(=O)C(=O)CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 | CI | 0 |
CCOc1ccccc1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1ccc(NC(=O)C(=O)CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1C | CI | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1cccc(Cl)c1C)c(C)[n+]2[O-] | CI | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1cccc(C)c1C)c(C)[n+]2[O-] | CI | 0 |
Cc1ccccc1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Nc1nc(N)c2cc(Cl)ccc2n1 | CI | 0 |
COC(=O)Nc1nc(O)c2cc(SC)ccc2n1 | CI | 0 |
O=[N+]([O-])c1ccc2cnc(O)nc2c1 | CI | 0 |
CNc1nc(O)c2cc(OC)c(OC)cc2n1 | CI | 0 |
COC(=O)Nc1nc(O)c2ccccc2n1 | CI | 0 |
Oc1ncnc2cccc(Cl)c12 | CI | 0 |
NNc1ncnc2cccc(Cl)c12 | CI | 0 |
COC(=O)Nc1nc(O)c2cc(OC)c(OC)cc2n1 | CI | 0 |
COc1cc([N+](=O)[O-])c(OC)c2c(O)nc(O)nc12 | CI | 0 |
Cc1nc(C(=O)O)c2ccccc2n1 | CI | 0 |
Clc1ccc2c(Cl)ncnc2c1I | CI | 0 |
CCOc1ncnc2ccc(Cl)c(I)c12 | CI | 0 |
N#CCc1nc(O)c2ccccc2n1 | CM | 1 |
O=[N+]([O-])c1ccc2nc(S)nc(S)c2c1 | CI | 0 |
OCC(O)C(O)C(O)C=NNc1nc(O)c2ccccc2n1 | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=NNc1nc(O)c2ccccc2n1)OC(C)=O | CI | 0 |
OCC(O)C(O)C(O)C(O)C=NNc1nc(O)c2ccccc2n1 | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=NNc1nc(O)c2ccccc2n1)OC(C)=O | CI | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC2N(CCO)CCO | CI | 0 |
CC12CCCC1C1CC=C3CC(S)CCC3(C)C1CC2 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC([N+](=O)[O-])=C4CC(O)CCC4(C)C3CCC12C | CI | 0 |
CCC1(O)CCC2C3CC=C4CCCCC4C3CCC21C | CI | 0 |
CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CC=C3CC(O)CCC3(C)C12 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C.[NaH] | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC12C | CI | 0 |
CC12CCC(O)CC1=CCC1C2C(O)CC2(C)C(O)CCC12 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCCN(C)C)CCC4(C)C3CCC12C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-])CCC4(C)C3CCC12C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[N+](C)(C)CCCS(=O)(O)=[OH+])CCC4(C)C3CCC12C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)OP(=O)(O)O)CCC4(C)C3CCC12C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)O)CCC4(C)C3CCC12C | CI | 0 |
CC12CCC(OS(=O)(=O)O)CC1=CCC1C2CCC2(C)C(C(=O)O)CCC12.[NaH] | CI | 0 |
CCC1(OS(=O)(=O)O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.[NaH] | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(O)(=[OH+])OCC[N+](C)(C)C)CCC4(C)C3CCC12C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)OCCN(C)C)CCC4(C)C3CCC12C | CI | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C(COS(=O)(=O)O)CCC12.[NaH] | CI | 0 |
Cn1[nH]c(=O)ccc1=O | CI | 0 |
O=c1ccc(=O)n(CO)[nH]1 | CI | 0 |
CCCCn1[nH]c(=O)ccc1=O | CI | 0 |
O=c1ccc(=O)n(CN(CCCl)CCCl)[nH]1 | CI | 0 |
CCOC(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)=NNC(=O)C(=O)NN | CI | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NNC(=O)C(=O)NN | CI | 0 |
O=C(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)NO | CI | 0 |
N=C(N)NNC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | CI | 0 |
CC(C)(C)NNC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | CI | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NNC(=N)N | CI | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NO.Cl | CI | 0 |
CC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | CI | 0 |
N#CCCn1[nH]c(=O)c(Cl)c(Cl)c1=O | CI | 0 |
NC(=O)NNC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | CI | 0 |
CCOC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | CI | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NNC(=O)C(N)=O | CI | 0 |
COC(=O)C(=O)CC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | CI | 0 |
O=CCCn1[nH]c(=O)ccc1=O | CI | 0 |
Oc1nnc(O)c2[nH]cnc12 | CI | 0 |
Sc1nnc(S)c2[nH]cnc12 | CI | 0 |
Nc1nnc(N)c2[nH]cnc12 | CI | 0 |
CSc1nnc(SC)c2[nH]cnc12 | CI | 0 |
CSc1nnc(N(C(C)C)C(C)C)c2nc[nH]c12 | CI | 0 |
CSc1nnc(O)c2[nH]cnc12 | CI | 0 |
OCCNc1nnc(NCCO)c2[nH]cnc12 | CI | 0 |
C=CCSc1nnc(S)c2[nH]cnc12 | CI | 0 |
O=C(O)CSc1nnc(S)c2[nH]cnc12 | CI | 0 |
Nc1nncc2[nH]cnc12 | CI | 0 |
CNc1nncc2[nH]cnc12 | CI | 0 |
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