smiles
stringlengths 4
580
| activity
stringclasses 3
values | HIV_active
int64 0
1
|
|---|---|---|
O=C1NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | CI | 0 |
N=C1NNC2(C(=N)N1)c1ccccc1-c1ccccc12 | CI | 0 |
S=C1N=C(Cl)C2(NN1)c1ccccc1-c1ccccc12 | CI | 0 |
S=C1NNC2(C(=S)N1)c1ccccc1-c1ccccc12 | CI | 0 |
N=C1NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | CI | 0 |
O=C1NC(=S)NNC12c1ccccc1-c1ccccc12 | CI | 0 |
O=C1C=CC(=NN=C(c2ccccc2)c2ccccc2)O1 | CI | 0 |
Cc1ccc(C(=O)C=C(O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
O=C(Nc1ccccc1)C(=O)C(C(=O)c1ccccc1)C(c1ccccc1)c1ccccc1 | CI | 0 |
COC(=O)C(=CC(=O)c1ccc(Br)cc1)NN=C(c1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc(NC(=O)C(O)=CC(=O)c2ccccc2)cc1 | CI | 0 |
O=C(Nc1ccccn1)C(=CC(=O)c1ccc(Cl)cc1)Nc1ccccc1 | CI | 0 |
CC(C)(O)C1OC2CCC3(C)C(O)(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O | CI | 0 |
CC1=CC2OC3CC(O)C(C)(C2(C)CC1=O)C31CO1 | CI | 0 |
CC(C)=CC1CC(C)C2(CCC3(C)CC4C5C(=CCC32)C(=O)OC5CC4(C)O)O1 | CI | 0 |
CC(C)=CCCC(C)=CCOC(C)(C)C1=CCC(C)CC1.CC(C)=CCCC(C)=CCOC1CC(C)CCC1=C(C)C | CI | 0 |
COc1ccc(C2Oc3c(cccc3-c3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(=O)C2O)cc1O | CI | 0 |
C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(Cc3ccc(O)c(O)c3)=C1O)C2=O | CI | 0 |
Cc1ccc(S(=O)(=O)n2ccn3c(=O)cc(C)nc23)cc1 | CI | 0 |
O=c1c2c(nc3[nH]ccn13)CCC2 | CI | 0 |
CSc1nc(C)c2c(n1)SCC2 | CI | 0 |
Cc1c(CCN2CCOCC2)c(N2CCOCC2)n2c(nc3ccccc32)c1C#N | CI | 0 |
Cc1c2c(n3c(nc4ccccc43)c1C#N)SCC2 | CI | 0 |
Cc1c(CCN=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n2c([nH]c3ccccc32)c1C#N | CI | 0 |
Cc1c(CCCl)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2c(nc3ccccc32)c1C#N | CI | 0 |
CCOC(=O)C(=Cn1c(=O)sc2ccccc21)C(=O)c1ccccc1 | CI | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S | CI | 0 |
CC(=O)NC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CC(=O)C=c1[nH]c(=CC=Cc2ccccc2)c(=O)n1C=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)[OH+]C(=O)c2cccc[n+]21.[Cl-] | CI | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)[OH+]C(=O)C2CCCCN21.[Cl-] | CI | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(Cc2c[nH]cn2)C(=O)[OH+]1.[Cl-] | CI | 0 |
CCCC[N+](CCCC)(CCCC)CCCC.Oc1nc(O)c2c([nH+]1)SC(=C1Sc3[nH+]c(O)nc(O)c3S1)S2 | CI | 0 |
CC1=C(C)SC(=C2Sc3[nH+]c(O)nc(O)c3S2)S1.CCCC[N+](CCCC)(CCCC)CCCC | CI | 0 |
O=S(=O)(c1ccccc1)C1(CCC2OCCO2)C=CC2(CC1)OCCO2 | CI | 0 |
COC12C=CC(C=C1C#N)CC2.COC12C=CC(CC1)CC2=O | CI | 0 |
CC(=O)OC1CC2C(=O)C(=O)C1(C)C2(C)C | CI | 0 |
Cn1c(=O)oc2cc(C(=O)CSC(=S)N3CCCCCC3)ccc21 | CI | 0 |
Fc1nc(Sc2ncnc3[nH]cnc23)nc(-c2c3ccccc3c3sc4ccccc4n23)n1 | CI | 0 |
O=C(c1cccc(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2ccccc2)C3=O)c1)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O | CI | 0 |
COC1=NC(NC2OCC(O)C(O)C2O)=C(NC(C)=O)CN1C | CI | 0 |
CCOC(=O)Cn1c(C)nc2nn(Cc3ccccc3)cc2c1=O | CI | 0 |
CCOC(=O)Cc1nc(=O)c2cn(Cc3ccccc3)nc2[nH]1 | CI | 0 |
CC(=O)OCC1OC(SC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)c2ccccc2)C1=N | CI | 0 |
Cc1cc(CO)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1 | CI | 0 |
Cc1ccc(N2C(=O)C=C(C3=C(O)C(=O)N(c4ccc(C)cc4)C3=O)C2=O)cc1 | CI | 0 |
Fc1nc(-c2c3ccccc3c3sc4ccccc4n23)nc(N2CCOCCOCCOCCOCC2)n1 | CI | 0 |
COC(=O)C1(Cc2cccc(Cl)c2)CCCCCCN1C(=O)c1ccccc1 | CI | 0 |
C=C1C(O)CCC2(C)C3OC(C)(C)OC3C3=C(C)C(=O)CC4(OC(C)(C)OC4C12)C3(C)C | CI | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1ncc(CC(=O)Nc2ccccc2C)s1 | CI | 0 |
CN(NC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1)c1cnn(-c2ccccc2)c(=O)c1Cl | CI | 0 |
CN(NC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1)C1=C(Cl)C(=O)[N+](c2ccccc2)=CC1 | CI | 0 |
CC(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=CNC(=S)c1cccnc1)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)NC1=NC(=O)C(=Cc2ccc(C=C3C(=O)N=C(NC(C)=O)N3C)cc2)N1C | CI | 0 |
CC(=O)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)Nc1ccccc1C | CI | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)CNC1=S | CI | 0 |
CC(=Cc1ccccc1)C=C1NC(=S)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O | CI | 0 |
CC1(C)CC(=O)C(=CC2CCNC2=S)C(=O)N1 | CM | 1 |
COC(=O)c1cc(C(=O)OC)c(CC(=NNC(N)=S)C(=O)Nc2c(C)cccc2C)nc1CC(=Nc1c(C)cccc1C)NNC(N)=S | CI | 0 |
Br.Cc1nc(Nc2ccc(Cl)cc2Cl)sc1C(=O)Nc1ccccc1 | CI | 0 |
CCOc1ccccc1-c1nc2c(s1)C(=O)c1ccccc1C2=O | CI | 0 |
CC1=C(C(=O)NC2CCCCC2)CC(C(=O)NC2CCCCC2)=C(C)N1 | CI | 0 |
Br.CCc1cccc(CC)c1Nc1nc(-c2ccccc2-c2ccccc2)cs1 | CI | 0 |
CC1=C(C(=O)Nc2cccc3c2C(=O)NC3=O)CC(C(=O)Nc2cccc3c2C(=O)NC3=O)=C(C)N1 | CI | 0 |
CC1=C(C(=O)NNC(=O)C[n+]2ccccc2)CC(C(=O)NNC(=O)C[n+]2ccccc2)=C(C)N1.[Cl-] | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | CM | 1 |
Cc1cn(C2CSC(CO)CO2)c(=O)[nH]c1=O | CI | 0 |
CC(=O)N1C(Nc2cnc3ccccc3c2)CCN1c1ccccc1 | CI | 0 |
CC(=O)N1C(Nc2cccc3nc(C)ccc23)CCN1c1ccccc1 | CI | 0 |
COc1ccc(NC2CC(C)N(C(=O)c3ccccc3)O2)cc1 | CI | 0 |
O=C(c1ccccc1)N1CCC(Nc2nccs2)O1 | CI | 0 |
CC(=O)N1C(c2[nH]c3ccccc3c2Cc2ccccc2)CCN1c1ccccc1 | CI | 0 |
CC(=O)N1C(c2[nH]c3ccccc3c2-c2ccccc2)CCN1c1ccccc1 | CI | 0 |
CC(=O)N1C(Nc2nccs2)CCN1c1ccccc1 | CI | 0 |
CC(=O)N1C(Nc2ccccn2)CCN1c1ccccc1 | CI | 0 |
CC(=O)N1C(OCc2ccccc2)CCN1c1ccccc1 | CI | 0 |
CCCCC1(N=[N+]=[N-])C(=O)c2cccc3c2N(CCC3)C1=O | CI | 0 |
[N-]=[N+]=NC1(c2ccccc2)C(=O)c2cccc3c4ccccc4n(c23)C1=O | CI | 0 |
Cc1ccc2c(n1)NC(=O)C(Cc1ccccc1)(N=[N+]=[N-])C2=O | CI | 0 |
Oc1nc2ccccc2c2oc3ccccc3c12 | CI | 0 |
O=c1c2c3ccccc3[nH]c2c2cccc3c2n1CCC3 | CI | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)[OH+]C(=O)C2CCCN21.[Cl-] | CI | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(c2c[nH]c3ccccc23)C(=O)[OH+]1.[Cl-] | CI | 0 |
COc1ccc([C+]2SC(c3ccccc3)(c3ccccc3)c3ccccc32)cc1.[O-][Cl+3]([O-])([O-])O | CI | 0 |
c1ccc(C2(c3ccccc3)SC(=C3SC(c4ccccc4)(c4ccccc4)c4ccccc43)c3ccccc32)cc1 | CI | 0 |
CC1=NN(c2ccccc2)C(=O)C1=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21 | CI | 0 |
CCOC(=O)N(c1ccccc1)c1cc(=O)n2ccccc2n1 | CI | 0 |
CC1CSc2nc3[nH]c(=S)[nH]c3c(=O)n2C1 | CI | 0 |
O=c1c2nn[nH]c2nc2n1CC(c1ccccc1)S2 | CI | 0 |
CCOC(OCC)N1C(=O)C2(C(OCC)OCC)CC3C(OC(=O)N3N)c3cccc1c32 | CI | 0 |
Oc1ccc(Br)cc1C=Nc1c(NC2CCCCC2)oc2ccc(Br)cc12 | CI | 0 |
CCn1c2ccccc2c2ccc(C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)cc21 | CI | 0 |
COc1ccc(-c2nc(Nc3ccccc3)sc2Cc2sc(Nc3ccccc3)nc2-c2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc2c3c1OC1C(OC)(OC)CC4(C=C2)CN(C)CCC314 | CI | 0 |
O=c1nc2n(cc1C=CBr)C1CC(O)C(CO2)O1 | CI | 0 |
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)S(=O)(=O)CC3 | CI | 0 |
CCOC(=O)c1c[nH]c2cc3c(cc2c1=O)CCS3 | CI | 0 |