smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
C=C1CC(C#N)(C#N)C2C1CC1CCCC12.C=C1CC(C#N)(C#N)C2CC3CCCC3C12 | CI | 0 |
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCOCCOCCOCCO3)c1 | CI | 0 |
O=S(=O)(NC1CCCCC1)c1ccc2c(c1)OCCOCCOCCOCCO2 | CI | 0 |
O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2 | CI | 0 |
CC1=CC(=O)C(=CNC(=S)c2ccncc2)C(=O)O1 | CI | 0 |
CC1=CC(=O)C(=CNC(=S)NCc2ccccc2)C(=O)O1 | CI | 0 |
CC1(C)CC(=O)C(=CN2C(=O)CNC2=S)C(=O)C1 | CI | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CC1(C)CC(=O)C(=CNC(=O)c2ccncc2)C(=O)C1 | CI | 0 |
COc1cccc(CC2C(=O)N=C(NC(C)=O)N2C)c1OC(C)=O | CI | 0 |
Cc1ccc(S(=O)(=O)NN=CC=NNS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
CC1(C)CC(=O)C(=CNC(=S)c2ccccc2)C(=O)C1 | CI | 0 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc3ccccc3c1O)SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(C=Cc3ccccc3)cc1)SC(=N)N2 | CI | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccn1 | CI | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccn1 | CI | 0 |
O=C(Cc1ccccc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | CM | 1 |
Cc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1 | CI | 0 |
CC1CCCCCC2CC(=O)CC2C(=O)CCC(=O)O1 | CI | 0 |
COc1ccc2c(c1OC)C(=O)N1C2=Cc2c(cc3c(c2OC)OCO3)CC1N(C)C | CI | 0 |
COc1ccc2c(c1OC)C(=O)NC2=Cc1c(CCN(C)C)cc2c(c1OC)OCO2 | CI | 0 |
CC(=O)CC1CCC(=O)CCC(=O)OC(CC(C)=O)CCC(=O)CCC(=O)O1 | CM | 1 |
CC=C1CN2CCC34C5=CC(=O)C(c6cc7c(cc6OC)N(C)C6=C(C(=O)OC)CC8(CC)CCCN9CCC67C98)=CC5=NC23CCC1C4C(=O)OC | CI | 0 |
COc1ccc2c(c1O)-c1c(O)cccc1CCN(C)CC2 | CI | 0 |
c1ccc2c(c1)NC(C1OC3CCCN3C1C1Nc3ccccc3S1)S2 | CI | 0 |
N=C(N)C1CN(CCc2c[nH]cn2)C(=O)NC1=O | CI | 0 |
COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 | CI | 0 |
Cl.O=C1CCCCC1CN1CCOCC1 | CI | 0 |
Cl.O=C1CCCCC1CN(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
Cl.O=C1CCCCCCCCCCC1CN1CCOCC1 | CI | 0 |
Cl.O=C1CCCCCCCCCCC1CN(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
Nc1nc(O)c2ncn(C3COC(CO)O3)c2n1 | CM | 1 |
Oc1nc(S)nc2nc3c4cccnc4c4ccccc4c3nc12 | CI | 0 |
C=CCC12C=C(OC)C(O)C(OC)(C(c3cc(OC)c4c(c3)OCO4)C1C)C2OC(C)=O | CI | 0 |
CC(=O)OC1=NN=C2COC(c3ccccc3OC(C)=O)=NN2C1 | CI | 0 |
CC(=O)N1C=Cc2c(c(C)c3c([nH]c4ccccc43)c2C)C1 | CI | 0 |
CCCCCCCC1c2cc3nc(cc3C)cc3[nH]c(cc4nc(cc([nH]2)C1(C)CC(=O)N(C)C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C | CI | 0 |
CC1(C)OCC(C2OC(N3OC(CI)CC3c3ccccc3)C3OC(C)(C)OC23)O1 | CI | 0 |
O=C(O)c1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1 | CI | 0 |
Cn1c2ccccc2c2ccc3c(c21)C(=O)c1ccc2c4ccccc4n(C)c2c1C3=O | CI | 0 |
COc1ccc(N2C(=O)CC(c3c[nH]c4ncccc34)C2=O)cc1.Cl | CI | 0 |
COc1ccc(N2C(=O)c3c4c(c5c([nH]c6ncccc65)c3C2=O)CCC(C(C)(C)C)C4)cc1 | CM | 1 |
COC(OC)C1(c2ccccc2)Oc2ccccc2C1=O | CI | 0 |
Cc1ccc(S(=O)(=O)c2scc(-c3ccccc3)c2C)cc1 | CI | 0 |
Cc1c(C2CCSc3ccccc3N2)sc2ccccc12 | CI | 0 |
N=C(N)C1CN(CCc2c[nH]c3ccccc23)C(=O)NC1=O | CI | 0 |
CN(C)CCN(C)P12(Oc3ccccc3O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2 | CM | 1 |
O=C(O)C1SCCS1 | CI | 0 |
COc1ccc2cc(C(C)C(O)c3cc(F)c(F)c(F)c3F)ccc2c1 | CI | 0 |
C=CC1CCC[N+]1(CC(=O)OCC)Cc1ccccc1.[Br-] | CI | 0 |
CC1C(c2ccccc2)[OH+][B-]([FH+])(c2ccccc2)N1C | CI | 0 |
CC(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1 | CI | 0 |
COC(=O)C12CN(C)C(C(C)(C)C)N1C(=O)OC2c1ccccc1 | CI | 0 |
Cn1c2c(c3ccccc31)CC1c3c(c4ccccc4n3C)CC21 | CI | 0 |
CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 | CI | 0 |
COc1ccc(C2SC(C)C(=O)N2c2nc(-c3nc(-c4ccc(Cl)cc4)cs3)cs2)cc1 | CI | 0 |
CC1=NC(C)(C2CC3C=CC2C3=O)COC1=O | CI | 0 |
OCC1C(O)C2OC3(CCCC3)OC2CN1OCC=Cc1ccccc1 | CI | 0 |
CC1(C)OC2OC(C3OCC4OC(n5ccc(=O)[nH]c5=O)C(O)C4N3O)C3OC(C)(C)OC3C2O1 | CI | 0 |
COC1C2OC(C)(C)OC2OC1C1OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2N1O | CI | 0 |
Cc1cn(C(CO)OC(CO)CN(O)C2C3CC4CC(C3)CC2C4)c(=O)[nH]c1=O | CI | 0 |
Cn1c(=O)c2c(ncn2CCCCn2ccnc2[N+](=O)[O-])n(C)c1=O | CI | 0 |
COc1ccccc1CNCCCCCNCCCCCCCCCCNCCCCCNCc1ccccc1OC.Cl | CI | 0 |
CC(=O)Nc1cc2c(s1)CCC1CC(=O)NN=C21 | CI | 0 |
COC(=O)C12CSCN1C(=O)C(C(C)=O)=NN2C(=O)C(OC)(c1ccccc1)C(F)(F)F | CI | 0 |
Sc1ncc2c(n1)C1c3ccccc3C2c2ccccc21 | CI | 0 |
Cc1ccc(S(=O)(=O)OC(c2ccc(Cl)cc2Cl)C2OC(=O)c3ccccc32)cc1 | CI | 0 |
CCOC(=O)c1ncn2c1[nH]c(=O)c1ccccc12 | CI | 0 |
CSc1sc(=S)sc1C(=O)N(C)c1ccccc1 | CI | 0 |
BrC1=CCC23CC=C(Br)C4CC2(COC3)CC1O4 | CI | 0 |
O=C1CCC(=O)N1Cc1ccccc1N=[N+]([O-])c1ccccc1CN1C(=O)CCC1=O | CI | 0 |
CC(C(=O)N1C(=O)N(C(=O)C(C)C(O)c2ccccc2)C2CCCCC21)C(O)c1ccccc1 | CI | 0 |
CC(C(=O)N1C(=O)N(C(=O)C(C)C(O)c2ccccc2)C(c2ccccc2)C1c1ccccc1)C(O)c1ccccc1 | CI | 0 |
COC(=O)C1CCCC2C(CO)=C(C)C(=O)C12 | CI | 0 |
COC(=O)C1=C(C)C(=O)C2(CCCCCC2C(=O)OC)C1 | CI | 0 |
O=C1CC2(CCC3=C(O2)c2ccccc2NC(=O)C3)C(=O)c2ccccc2N1 | CI | 0 |
COc1ccc(C2CC(=O)NCCCNCCCCNCCCN2)cc1 | CI | 0 |
COc1ccc(C2CC(=O)NCCCCNCCCN2)cc1 | CI | 0 |
COc1ccc(C2CC(=O)N3CCCC3N2)cc1 | CI | 0 |
COc1ccc(C2CC(=O)NCCCCN2)cc1 | CI | 0 |
c1ccc(C2=NN3CN(N2)c2ccccc2OCCCOc2ccccc23)cc1 | CI | 0 |
CC=C(C)C(=O)OC1C(O)CC(c2ccc3c(c2O)C(=O)C2=C(O)C4(OC)C(=O)C(C(N)=O)=C(O)C(CC(=O)c5ccccc5O)C4CC2C3(C)OC)OC1C | CI | 0 |
O=C1CC2(CC3CCCCCCCCCC(C3)C2)N1 | CI | 0 |
COC(=O)c1c(C(=O)OC)c2cc(C(=O)c3ccccc3)ccn2c1Cl | CI | 0 |
CC1(C)OCC(C2CC23SCCCS3)O1 | CI | 0 |
COC(=O)C1(C)CCC2(C)CCC3(C)C4CCC5(COC(C)=O)C(C)C(=O)CCC5C4(C)CCC3(C)C2C1 | CI | 0 |
COC(=O)C1(C)CCC2(C)CCC3(C)C4CCC56COC(O)(CCC5C4(C)CCC3(C)C2C1)C6C | CI | 0 |
COC(=O)c1onc(C2OC(C)(C)OC2C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OC | CI | 0 |
C[s+]1c2ccccc2c2ccccc21.O=S(O)(=[OH+])C(F)(F)F | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCC(=O)NCCCn1ccnc1[N+](=O)[O-] | CI | 0 |
CN(C)CCSC(=Nc1ccccc1)N1C=COC=C1 | CI | 0 |
CN(C)CCSC(=Nc1ccccc1)N1CCCCC1 | CI | 0 |
CN(C)CCSC(=Nc1ccccc1)n1cccc1 | CI | 0 |
O=C(c1ccco1)N(C(=S)N1CCN(c2ccccn2)CC1)c1ccccc1 | CI | 0 |
O=C(c1cccs1)N(C(=S)N1CCN(c2ccccn2)CC1)c1ccccc1 | CI | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2ccccn2)CC1)c1ccccc1 | CI | 0 |
O=C(c1ccco1)N(C(=S)N1CCN(c2ccccn2)CC1)C1CCCCC1 | CI | 0 |
O=C(c1cccs1)N(C(=S)N1CCN(c2ccccn2)CC1)C1CCCCC1 | CI | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2ccccn2)CC1)C1CCCCC1 | CI | 0 |
CN(C(=O)c1ccco1)C(=S)N1CCN(c2ccccn2)CC1 | CI | 0 |
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