smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CN(N=Cc1ccccc1Cl)C(c1ccccc1Cl)N(C)N=Cc1ccccc1Cl | 0 |
CN(CN(C)N=Cc1ccc(Cl)cc1)N=Cc1ccc(Cl)cc1 | 0 |
CCOC(=O)N=NC(C)(C)OC(C)=O | 0 |
CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O | 0 |
Cc1nc2nc(S)nc(O)c2nc1O | 0 |
NCCc1nc2ccccc2[nH]1 | 0 |
Cc1cc(C(=O)Nc2ccc(NC3=NCCN3)cc2)c(C)cc1C(=O)Nc1ccc(NC2=NCCN2)cc1 | 0 |
CN(C)Cc1cc(CN(C)C)cc(CN(C)C)c1 | 0 |
N=C(N)NN=C1CCCCC1 | 0 |
COC1OC(CO)C(N=C(C)C)C1O | 0 |
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O | 0 |
COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC | 0 |
CN(C)C1C(O)=C(C(=O)NCNc2nc(O)c3[nH]nnc3n2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
N=C(Cc1ccc(Cl)cc1)NO | 0 |
CC(=O)Nc1ccc(S(=O)(=O)n2oc(=O)c(-c3ccccc3)c2N)cc1 | 0 |
Nc1c(CCc2ccccn2)ccc2ccccc12 | 0 |
CCCCCCCCCCCCOc1ccc(C(=NNC(=N)N)c2ccccc2)c(O)c1 | 0 |
N=C(N)NN=Cc1ccc[nH]1 | 0 |
C1CCC2(CC1)SSSC1(CCCCC1)SS2 | 0 |
COC(=O)N(CO)CO | 0 |
c1ccc([PH](c2ccccc2)(c2ccccc2)C2c3ccccc3-c3ccccc32)cc1 | 0 |
CS(=O)(=O)Nc1ccc2oc(=O)c3ccccc3c2c1 | 0 |
CC1CNC(CCc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CCC5=NC(C)CN5)cc4)cc3)cc2)=N1 | 0 |
O=C(Nc1ccc(CCC2=NCCCN2)cc1)c1ccc(C(=O)Nc2ccc(CCC3=NCCCN3)cc2)cc1 | 1 |
O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(NC(=O)c2ccc(C3=NCCCN3)cc2)cc1 | 0 |
O=C(Nc1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1)Nc1ccc(C2=NCCCN2)cc1 | 0 |
Oc1on[n+](-c2ccccc2)c1C=NNc1ncnc2[nH]cnc12 | 1 |
CSCCC(N)CO | 0 |
O=C1c2ccccc2-c2nc3ccccc3nc21 | 0 |
CN(C)c1ccc(C=C2CC(C)(C)c3ccccc3C2=O)cc1 | 0 |
COc1c(OC)c(OC)c(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c(OC)c1OC | 0 |
CN(C)CCCN1C(=O)C2CCC(C)(C1=O)C2(C)C | 0 |
CC1CCCN(CC(O)CN2CCN(CC(O)CN3CCCC(C)C3)CC2)C1 | 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2C(C3)N(C)CC4)cc1OC | 0 |
CCC=NNC(=N)N.O=P(O)(O)O | 0 |
CCCS(=O)(=O)C=CS(=O)(=O)CCC | 0 |
Cn1c(=O)c2ncnnc2n(C)c1=O | 0 |
CCCC(C)(O)CN | 0 |
Cc1ccc(NP2(=O)N(Cc3ccc(Cl)cc3)CCCN2Cc2ccc(Cl)cc2)cc1 | 0 |
CCC(C)C1(C2CCCC2)NC(=O)NC1=O | 0 |
CC(C)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 0 |
c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N2)cc1 | 0 |
O=[N+]([O-])c1ccccc1Nc1ccccc1[N+](=O)[O-] | 0 |
CC(SC(C)C(=O)NN=Cc1ccc(B(O)O)cc1)C(=O)NN=Cc1ccc(B(O)O)cc1 | 0 |
S=C(N1CC1)N1CC1 | 0 |
O=c1cc(CO)[nH]cc1O | 0 |
COc1nnc(C)c2[nH]c(=S)[nH]c12 | 0 |
Oc1nncc2c1Sc1cnnc(O)c1S2 | 0 |
NNc1cnn(-c2ccccc2)c(=O)c1Cl | 0 |
C=C(C)COc1ccc(C2OCC(CC)C(CCC)O2)cc1 | 0 |
Clc1cc(Cl)c2nncc(N3CC3)c2c1 | 0 |
Clc1cccc2c(N3CC3)cnnc12 | 0 |
Clc1cccc2nncc(N3CC3)c12 | 0 |
NC(Cn1ccc(=O)c(O)c1)C(=O)O | 0 |
N=C(N)NN=C1C=C(O)C(=NNC(=N)N)C=C1O | 0 |
CC(C=NNC(=N)N)=NNC(=N)N.N#CS | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC2N(CCO)CCO | 0 |
CN(C)C1C(O)=C(C(=O)NCNCCCO)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.CS(=O)(=O)O | 0 |
CN(C)C1C(O)=C(C(=O)NCNC(CO)(CO)CO)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.CS(=O)(=O)O | 0 |
CN(C)C1C(O)=C(C(=O)NCNC(C=O)C(O)C(O)C(O)CO)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.CS(=O)(=O)O | 0 |
CN(C)C1C(O)=C(C(=O)NCNCCC(=O)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.CS(=O)(=O)O | 0 |
CC(O)C(NCNC(=O)C1=C(O)C(N(C)C)C2CC3C(=C(O)C2(O)C1=O)C(=O)c1c(O)cccc1C3(C)O)C(=O)O.CS(=O)(=O)O | 0 |
Clc1ccc2c(c1)nnn1nccc21 | 0 |
C[n+]1ccc(Nc2ccc(O)cc2)c2ccc(Cl)cc21 | 0 |
NCCN1C(=O)c2ccccc2C1(O)c1ccccc1 | 0 |
O=C(Nc1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1)c1ccc(C(=O)Nc2ccc(N=C(Nc3ccccc3)c3ccccc3)cc2)cc1 | 0 |
O=C(O)c1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(C(=O)O)cc1C(=O)Nc1ccc(C2=NCCN2)cc1 | 0 |
CN=C(c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NC)N4CCOCC4)cc3)c(Cl)c2)cc1)N1CCOCC1 | 0 |
CCN=C(c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NCC)N(CC)CC)cc3)cc2)cc1)N(CC)CC | 0 |
Fc1ccc(C=NN=C(NN=Cc2ccc(F)cc2)NN=Cc2ccc(F)cc2)cc1 | 0 |
Clc1ccc(C=NN=C(NN=Cc2ccc(Cl)cc2Cl)NN=Cc2ccc(Cl)cc2Cl)c(Cl)c1 | 0 |
N=C(NN=Cc1ccc2c(c1)OCO2)NN=Cc1ccc2c(c1)OCO2 | 0 |
CCOC(=O)Cc1c[nH]c2ccc(N(CCO)CCO)cc12 | 0 |
CCOP(=O)(OCC)C(C)(C)N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | 0 |
C=CC(C)NC(=S)NNC(=S)NC | 0 |
CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CC(O)C(=O)O2 | 0 |
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(Cl)C(Cl)CC21C | 0 |
N=C(NN=Cc1cccc2ccccc12)NN=Cc1cccc2ccccc12 | 0 |
N=C(NN=Cc1cc(Cl)ccc1O)NN=Cc1cc(Cl)ccc1O | 0 |
CS(=O)(=O)ON=c1cc(-c2ccccc2)oc2ccccc12 | 0 |
CS(=O)(=O)NC1C(=O)c2ccccc2OC1c1ccccc1 | 0 |
CS(=O)(=O)Nc1c(-c2ccccc2)oc2ccccc2c1=O | 0 |
c1ccc(CN2CCC3(CC2)SSC2(CCN(Cc4ccccc4)CC2)SS3)cc1 | 0 |
c1ccc(CN2CCC3(CC2)SSC2(CCN(Cc4ccccc4)CC2)S3)cc1 | 0 |
CC1=CC(=Nc2cccc3c(N=C4C=C(C)C(=O)O4)cccc23)OC1=O | 0 |
Cc1ncc([N+](=O)[O-])n1CCO | 0 |
COc1ccc(C=Cc2ccnc3ccccc23)cc1 | 0 |
COc1ccc(OC)c(C=Cc2ccnc3ccccc23)c1 | 0 |
COc1cc(C=Cc2ccnc3ccccc23)cc(OC)c1OC | 0 |
CC(C(=O)O)[S+]1CCOCC1 | 0 |
CN1C(=O)C(=NNC(N)=S)c2ccccc21 | 0 |
CC(=O)OC1CCC2C3C(C)CC4=CC(=O)CCC4C3CCC12C | 0 |
c1ccc2sc(SN3CCOCC3)nc2c1 | 0 |
Cl[Pd-4]12([S+]=c3nc[nH]c4[nH]cnc34)([S+]=C3N=CNc4[nH]c[n+]1c43)[S+]=C1N=CNc3[nH]c[n+]2c31 | 0 |
CCCCOP(=O)(OCCCC)OP(=O)(OCCCC)OCCCC | 0 |
CCCCN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | 0 |
Nc1ccc2c(c1)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2 | 0 |
CCOC(=O)C(CCC1OCCO1)C(C)=O | 0 |
CCOC(CCc1c(C)nc(NC(C)=O)nc1O)OCC | 0 |
CC(=O)Nc1nc(Cl)c2ncn(C3CCCO3)c2n1 | 0 |
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