smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N#CC(C(=O)C(=NNC(=O)c1ccccc1O)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccco1 | CI | 0 |
Cc1cc(Cl)cc2c1NC(=O)C2(O)CC(=O)c1ccco1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccco1 | CI | 0 |
CN1C(=O)CNC(=O)c2ncn(C3OC(CO)C(O)C3O)c21 | CI | 0 |
O=C1CNC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 | CI | 0 |
CN1CC(=O)Nc2c(ncn2C2OC(CO)C(O)C2O)C1=O | CI | 0 |
CCc1cccc(C)c1NC(=O)CCc1nnc(SC)o1 | CI | 0 |
CSc1nnc(CCC(=O)Nc2c(C)cccc2C)o1 | CI | 0 |
CCOc1ccc(NC(=O)CCc2nnc(SC)o2)cc1 | CI | 0 |
CC1=C[NH+]([Ir-3]([ClH+])([PH](C)(C)C)([PH](C)(C)C)[PH](C)(C)C)c2ccccc21 | CI | 0 |
C[PH](C)(C)[Ir-3]([ClH+])([NH+]1C=Cc2ccccc21)([PH](C)(C)C)[PH](C)(C)C | CI | 0 |
COC(=O)C=C(C(=O)OC)C1=C[NH+]([Ir-3]([ClH+])([PH](C)(C)C)([PH](C)(C)C)[PH](C)(C)C)c2ccccc21 | CI | 0 |
CCc1ccccc1NC(=O)C(CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-])=NNS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C(CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])C(=O)Nc2ccccc2C)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C(CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])C(=O)Nc2ccc(C)c(C)c2)cc1 | CI | 0 |
O=C1C2Nc3ccccc3SC2C(=O)N1c1ccccc1C(F)(F)F | CI | 0 |
O=C1C2Nc3ccccc3SC2C(=O)N1c1ccc(Br)cc1 | CI | 0 |
O=C1C2Nc3ccccc3SC2C(=O)N1c1cccc([N+](=O)[O-])c1 | CI | 0 |
CC(=O)C(=Cc1ccco1)C(=O)Nc1ccccc1 | CI | 0 |
CCOC(=O)CCc1ccc(NC(=O)C=Cc2ccc([N+](=O)[O-])o2)cc1 | CI | 0 |
CCOc1ccc(NC(=O)C=Cc2ccco2)cc1 | CI | 0 |
CC1=C(O[Si](C(C)C)(C(C)C)C(C)C)C2CC1(OS(=O)(=O)C(F)(F)F)C1C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
CC1=C(O[Si](C(C)C)(C(C)C)C(C)C)C2CC1C1C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
CC1=C(OCCCl)C2CC1C1C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
COc1ccc2c(c1)C=C(C(C)(C)C)N=S2(=O)O | CI | 0 |
CC(C)(C)C(=O)Cc1cc2c(cc1C(=O)O)S(=O)(O)=NC(C(C)(C)C)=C2 | CI | 0 |
CC(C)OC(=O)C1=C(O)c2ccccc2S(=O)(O)=N1 | CI | 0 |
CC=C(C1CC2c3[nH]c4ccccc4c3CCN2C(=O)C1C(=O)OCC)[Si](C)(C)C | CI | 0 |
CC=C(C1CC(=O)N2CCc3c([nH]c4ccccc34)C2C1)[Si](C)(C)C | CI | 0 |
CCOC(=O)C1CCC2c3[nH]c4ccccc4c3CCN2C1=O | CI | 0 |
[O+]#C[Cr](C#[O+])(C#[O+])C#[O+].c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
[O+]#C[Mo](C#[O+])(C#[O+])C#[O+].c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
O=c1c(=Cc2ccccc2[N+](=O)[O-])sc2nnc(-c3cccnc3)n12 | CI | 0 |
CN(C)c1ccc(C=c2sc3nnc(-c4cccnc4)n3c2=O)cc1 | CI | 0 |
CC(=O)Nc1ccc(C=c2sc3nnc(-c4cccnc4)n3c2=O)cc1 | CI | 0 |
CN1C(=O)C2(C=CCCC2)c2ccccc21 | CI | 0 |
CN1C(=O)C2(C=CC(O)CC2)c2ccccc21 | CI | 0 |
CC(C)[Si](CC1=CCCCC12C(=O)N(COCC[Si](C)(C)C)c1ccccc12)(C(C)C)C(C)C | CI | 0 |
CN(C(=O)C1=CCCCCC1)c1ccccc1Br | CI | 0 |
CN(C(=O)C1=CCCCCC1)c1ccccc1I | CI | 0 |
CC(C)[Si](OC1=C(C(=O)Nc2ccccc2Cl)CCCCC1)(C(C)C)C(C)C | CI | 0 |
CC(C)=CC(C)=[N+]1[OH+][W+2]12345(C#[O+])(C#[O+])C1=C2[C-]3C4=C15 | CI | 0 |
C=CC(C)=[N+]1[OH+][W+2]12345(C#[O+])(C#[O+])C1=C2[C-]3C4=C15 | CI | 0 |
CC(C)=[N+]1[OH+][W+2]12345(C#[O+])(C#[O+])C1=C2[C-]3C4=C15 | CI | 0 |
O=C1C(c2ccccc2Cl)C2CC=CC2N1O | CI | 0 |
O=C1C(c2ccc(Cl)cc2)C2CC=CC2N1O | CI | 0 |
O=C(O)c1ccc(C2C(=O)N(O)C3C=CCC23)cc1 | CI | 0 |
C=CC1(CC)C(=NO)C(CC)(CC)C(=O)N1O | CI | 0 |
CC=CC1(C)C(=NO)C(C)(CCC)C(=O)N1O | CI | 0 |
CC(C)=CC1(C)C(=NO)C(C)(CC(C)C)C(=O)N1O | CI | 0 |
CC1Nc2ccccc2NC1C=C(C#N)C#N | CI | 0 |
CC(C)CC(=O)N1CCN(C(=O)CC(C)C)c2ccccc21 | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)NC(O)C(O)N2 | CI | 0 |
CC1=[N+]2[N-]C(N3CC4CCC(CC4)C3)=[S+][Cu-2]2[n+]2ncccc21 | CI | 0 |
CC1=[N+]2[N-]C(N3CC4CCC(CC4)C3)=[S+][Cu-2]2[n+]2nc(C)ccc21 | CI | 0 |
C1=[N+]2[N-]C(N3CC4CCC(CC4)C3)=[S+][Cu-2]2[n+]2ncccc21 | CI | 0 |
CC1=[N+]2[N-]C(N3CC4CCC(CC4)C3)=[S+][Fe-]2[n+]2ncccc21 | CI | 0 |
CC1=[N+]2[N-]C(N3CC4CCC(CC4)C3)=[S+][Fe-]2[n+]2nc(C)ccc21 | CI | 0 |
C1=[N+]2[N-]C(N3CC4CCC(CC4)C3)=[S+][Fe-]2[n+]2ncccc21 | CI | 0 |
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NN1C | CI | 0 |
CCNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NN1 | CI | 0 |
CC=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NN1C | CI | 0 |
Cc1ccccc1-n1c(=O)sc2c(=O)n(-c3ccccc3)c(=S)[nH]c21 | CI | 0 |
Cc1ccccc1-n1c(=S)[nH]c2c(sc(=O)n2-c2ccccc2C)c1=O | CI | 0 |
Cc1cccc(-n2c(=S)[nH]c3c(sc(=O)n3-c3ccccc3C)c2=O)c1 | CI | 0 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1N.[NaH] | CI | 0 |
COc1cc2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)c2cc1OC | CI | 0 |
COc1cc(C(=O)Nc2cccc3ccccc23)c(Br)c(OC)c1OC | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccc(Cl)cc5nc34)cc2)no1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)c5ccccc5nc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)c5ccccc5nc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)c5ccc(Cl)cc5nc34)cc2)n1 | CI | 0 |
Cc1ccc(S(=O)(=O)c2ccccn2)cc1 | CM | 1 |
O=S(=O)(c1ccccc1)c1ccccn1 | CA | 1 |
O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccccc1 | CI | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1cccc2ccccc12 | CI | 0 |
Cc1ccccc1C1=NC(=Cc2c(O)ccc3ccccc23)C(=O)O1 | CI | 0 |
O=C1OC(c2ccccc2)=NC1=Cc1c(O)ccc2ccccc12 | CI | 0 |
CC(C)(C)OC(=O)Cc1ccc2c(ccn2Cc2ccccc2)c1 | CI | 0 |
CCN(CC)CCOC(=O)c1cc2ccccc2n1Cc1ccccc1.Cl | CI | 0 |
CC(CN(C)C)OC(=O)c1cc2ccccc2n1Cc1ccccc1.Cl | CI | 0 |
O=C(Nc1cccc(Cc2cccc(NC(=O)c3ccccc3)c2)c1)c1ccccc1 | CI | 0 |
COc1ccc(C(=O)Nc2cc(Cc3cc(NC(=O)c4ccc(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O.O[Na].[NaH] | CI | 0 |
COC(=O)c1cc(C(=O)Nc2cc(Cc3cc(NC(=O)c4ccc(OC)c(C(=O)OC)c4)c(OC)c(C(=O)OC)c3)cc(C(=O)OC)c2OC)ccc1OC | CI | 0 |
O=C(CCCCCCCCCCc1ccccc1)C1=C(O)CCCC1=O | CI | 0 |
O=C(CCCCCCCCCCc1ccccc1)C1=C(O)CC(O)CC1=O | CI | 0 |
O=C(CCCCCCCCCCc1ccccc1)C1=C(O)CCC(O)C1=O | CI | 0 |
C=CCNC1=NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1 | CI | 0 |
C=CCNC1=NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1 | CI | 0 |
C=CCNC1=NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S1 | CI | 0 |
Clc1ccc(Cc2nc3ccccc3s2)c(Cl)c1 | CI | 0 |
COc1ccc(Cc2nc3ccccc3s2)cc1OC | CI | 0 |
O=[N+]([O-])c1ccc(Cc2nc3ccccc3s2)cc1 | CI | 0 |
Cc1cccc(NC(=O)Cc2nc3ccccc3s2)c1C | CI | 0 |
O=C(Cc1nc2ccccc2s1)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)Cc2nc3ccccc3s2)cc1 | CI | 0 |
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