smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(C)n2[nH]c(=N)c(C#N)c2c1C#N | CI | 0 |
COc1ccc(-c2coc3c4c(c(CC=C(C)C)c(O)c3c2=O)OC(C)(C)C=C4)cc1OC | CI | 0 |
CC1(C)C=Cc2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 | CI | 0 |
CCOC(=O)c1cnc2ccc(C)cn2c1=O | CI | 0 |
Cc1ccc2nc(CN(CCO)CCO)cc(=O)n2c1 | CI | 0 |
CN1CCC2(CC1)OC(c1ccccc1)C(c1ccccc1)O2 | CI | 0 |
CCN1CCC2(CC1)OC(c1ccccc1)C(c1ccccc1)O2 | CI | 0 |
NC1CCCCCCC1 | CI | 0 |
N#CSC1CCCCCCC1SC#N | CI | 0 |
Oc1nc(O)c2nc(O)nc(O)c2n1 | CI | 0 |
CCN(C)c1nc(N(C)CC)c2nc(N(C)CC)nc(N(C)CC)c2n1 | CI | 0 |
C1CCC2(CC1)CCCN2 | CI | 0 |
OCCCN1CCCC12CCCCC2 | CI | 0 |
CCN(CC)CCOc1ccc(C(O)(Cc2ccc(OC)cc2)c2ccccc2)cc1 | CI | 0 |
CCCCC(O)(c1ccccc1)C(O)(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F | CI | 0 |
c1ccc(N2CCN(c3ccccn3)CC2)nc1 | CI | 0 |
Nc1cnc(N2CCN(c3ncc(N)cc3N)CC2)c(N)c1 | CI | 0 |
Cc1ccccc1-c1nc2c(N)nc(N)nc2nc1N | CI | 0 |
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 | CI | 0 |
CC1=CC2=[N+]3C1=Cc1cc(C)c4n1[Ni-2]31n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | CI | 0 |
COC(=O)CCC1=C(C)C2=[N+]3C1=Cc1c(CCC(=O)OC)c(C)c4n1[Ni-2]31n3c(c(C)c(C(C)=O)c3=CC3=[N+]1C(=C4)C(C(C)=O)=C3C)=C2 | CI | 0 |
CCC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)OC)c4n1[Cu-3]31n3c(c(C)c(CC)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)OC)=C2C | CI | 0 |
CC1=CC2=[N+]3C1=Cc1cc(C)c4n1[Cu-3]31n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | CI | 0 |
CCOC(=O)C(=O)C1C(=O)N(C)C2(C)CC1c1ccccc1O2 | CI | 0 |
COC(=O)C1C(=O)NC2(C)CC1c1ccccc1O2 | CI | 0 |
Cc1cc(Cl)cc2c1SC(=C1Sc3c(C)cc(Cl)cc3C1=O)C2=O | CI | 0 |
O=C1C(=C2Sc3c(ccc(Cl)c3Cl)C2=O)Sc2c1ccc(Cl)c2Cl | CI | 0 |
CCOC(C)C(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)c1ccccc1 | CI | 0 |
C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | CI | 0 |
COc1cc2c(cc1OC)CN1CCc3cc(OC)c(OC)cc3C1C2 | CI | 0 |
COc1cc2c(cc1OC)C(C)N1CCc3cc(OC)c(OC)cc3C1C2 | CI | 0 |
O=S1c2ccccc2Sc2ccccc21 | CM | 1 |
Cc1ccc2c(c1)S(=O)c1cc(C)ccc1S2 | CI | 0 |
O=C(O)c1c2c(nc3ccccc13)CCC2 | CI | 0 |
CN(C)CCCCNc1c2c(nc3c(Cl)cccc13)CCC2 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 | CI | 0 |
O=S(=O)(c1ccc(N=C=S)cc1)N1CCCCC1 | CI | 0 |
CC(C)N1CSC(=S)NCCNC(=S)SC1 | CI | 0 |
OCCN1CSC(=S)NCCNC(=S)SC1 | CI | 0 |
CC1CNC(=S)SSC(=S)N1 | CI | 0 |
S=C1NCCNC(=S)SS1 | CI | 0 |
CC(C)(C)CC1=CC(=C2C=C(CC(C)(C)C)C(=O)C(CC(C)(C)C)=C2)C=C(CC(C)(C)C)C1=O | CI | 0 |
O=C1C(Cl)=CC(=C2C=C(Cl)C(=O)C(Cl)=C2)C=C1Cl | CI | 0 |
Cc1nc2ccccc2c2c(N)cccc12 | CI | 0 |
Oc1nc2cc(Cl)ccc2c2ccc(Cl)cc12 | CI | 0 |
O=C1CCCCCN1C(=O)c1ccccc1 | CI | 0 |
O=C(c1ccccc1)N1CCCCC(Cl)C1=O | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2c1 | CI | 0 |
O=[N+]([O-])c1cccc2c(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3nc12 | CI | 0 |
Oc1nnc(O)c2c1[nH]c(=S)n2Cc1ccccc1 | CI | 0 |
S=c1[nH]c2c(S)nnc(S)c2n1Cc1ccccc1 | CM | 1 |
C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5C(=O)C4C(=O)O)C(CCC(=O)O)C3C | CI | 0 |
C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5C(=O)C4C(=O)OC)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3C | CI | 0 |
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 | CI | 0 |
COc1ccc2ccc3c(CCN(C)C#N)cc4c(c3c2c1OC(C)=O)OCO4 | CI | 0 |
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(O)c1O | CI | 0 |
O=C([O-])C(F)(F)F.Oc1cc(O)c2ccc(-c3ccc(O)c(O)c3)[o+]c2c1 | CI | 0 |
CNc1ccc2cc3ccc(NC)cc3[o+]c2c1 | CI | 0 |
CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1 | CI | 0 |
N#CCCN1C(=O)CCC2(CCC(=O)N(CCC#N)C2=O)C1=O | CI | 0 |
O=C1CCC2(CCC(=O)NC2=O)C(=O)N1 | CI | 0 |
CCCCCCCCCCCCCCCCCC(=O)O.CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1 | CI | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc(-c2c3ccccc3[o+]c3ccccc23)cc1 | CI | 0 |
CN1BN(C)BN(C)B1 | CI | 0 |
ClB1NB(Cl)NB(Cl)N1 | CI | 0 |
COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C | CA | 1 |
COC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C | CI | 0 |
C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCC12CCCCC2 | CI | 0 |
CN(C)C(=O)C(CC[N+]1(C)CCCC12CCCCC2)(c1ccccc1)c1ccccc1 | CI | 0 |
Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21 | CI | 0 |
Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2 | CI | 0 |
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)CC)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O | CI | 0 |
CC1CCC2N(C1)CC1C3(O)CC45OC6(O)C(O)CCC4(C)C6CCC5C3(O)CC(O)C1(O)C2(C)O | CI | 0 |
CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O | CI | 0 |
CC12CCC3C(CCC4=CC(OC5OC(CO)C(O)C(O)C5O)CCC43C=O)C1(O)CCC2c1ccc(=O)oc1 | CI | 0 |
O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1 | CI | 0 |
O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12 | CI | 0 |
O=C(O)C1C2OC3C(OC(=O)C31)C2Br | CI | 0 |
O=C1OC2C(O)C3CC1C2O3 | CI | 0 |
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C | CI | 0 |
COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 | CI | 0 |
C1CN2CCOB(O1)OCC2 | CI | 0 |
CC1CN2CC(C)OB(O1)OC(C)C2 | CI | 0 |
N=c1[nH]ncs1 | CI | 0 |
Cn1nc(S(N)(=O)=O)sc1=NC(N)=S | CI | 0 |
COc1ccc(C2c3cc(OC)c(OC)cc3CC3C(=O)OCC32)cc1OC | CI | 0 |
COc1cc(C2c3cc(O)c(OC)cc3CC3C(=O)OCC32)ccc1O | CI | 0 |
O=C1N(Cl)C2(c3ccccc3)N(Cl)C(=O)N(Cl)C2(c2ccccc2)N1Cl | CI | 0 |
O=C1NC2(c3ccccc3)NC(=O)NC2(c2ccccc2)N1 | CI | 0 |
O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1 | CI | 0 |
O=S(=O)(O)c1ccc2c(N=Nc3cccc4ccccc34)c(O)c(S(=O)(=O)O)cc2c1 | CI | 0 |
CN(C)c1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1 | CI | 0 |
COc1cc(OC)c(OC)cc1C=Cc1cc[n+](C)c2ccccc12 | CI | 0 |
CC1=NNC(=O)C1 | CI | 0 |
CCCCC1=NNC(=O)C1 | CI | 0 |
CC1NC(C)SC(C)S1 | CI | 0 |
CN1CSCSC1 | CI | 0 |
O=c1ssc(=Nc2ccccc2)n1-c1ccccc1 | CI | 0 |
O=c1ssc(=Nc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 | CI | 0 |
CC(CN1CCCCC1)SSC(C)CN1CCCCC1 | CI | 0 |
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