smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
C1C[N+]23CCC[N+]4(C1)CC[SH+][Pd-2]24[SH+]CC3 | CI | 0 |
c1ccc([PH]2(c3ccccc3)CC[SH+][Ni-2]23[SH+]CC[PH]3(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
C1C[N+]23CCC[N+]4(C1)CC[S-]1[Fe+2]24([SH+]CC3)[S-]2CC[N+]34CCC[N+]5(CCC3)CC[SH+][Fe+2]1254 | CI | 0 |
Cc1cc2c(c(C(=O)NCCC(=O)NC(C)C(=O)OCc3ccccc3)c1)Oc1c(cc(C)cc1C(=O)NCCC(=O)NC(C)C(=O)OCc1ccccc1)S2 | CI | 0 |
Cc1cc2c(c(C(=O)NCC(=O)NC(C)C(=O)OCc3ccccc3)c1)Oc1c(cc(C)cc1C(=O)NCC(=O)NC(C)C(=O)OCc1ccccc1)S2 | CI | 0 |
CC(NC(=O)CNC(=O)CCCCCC(=O)NCC(=O)NC(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
N#Cc1nc(C2CC2)oc1N | CI | 0 |
N#Cc1nc(COCc2ccccc2)oc1N | CI | 0 |
COc1ccc2c(c1)CCC1C2CCC2(C)C(=NOCCN3CCCCC3)CCC12.Cl | CI | 0 |
CSc1nc(=O)cnn1C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.OCCN1CCCC1 | CI | 0 |
O=C1CC(c2ccccc2)OC(c2ccccc2)C1 | CI | 0 |
CC1CCC(C(C)C)C(OC(=O)c2c3n(c4ccccc24)CC2OC(C)(C)OC32)C1 | CI | 0 |
CN1CCCN(C)CCCN(C)CCCN(C)CCC1 | CI | 0 |
O=C(NC(=O)c1ccccc1)OC(c1ccccc1)C1CO1 | CI | 0 |
O=C1NC(C(=O)O)C(c2ccc(OCc3ccccc3)cc2)O1 | CI | 0 |
O=[N+]([O-])c1ccc(NN=C2CC3=C2CCCCCCCCCC3)c([N+](=O)[O-])c1 | CI | 0 |
COc1cc(C(c2ccc3c(c2)OCO3)C2SCCCS2)cc(OC)c1OC | CI | 0 |
CC(C)(CC#N)c1cc(CC(C)(C)c2cc(CC(C)(C)c3cc(C(C)(C)C4(C)OCCO4)no3)no2)no1 | CI | 0 |
CC1(C)OC(=O)C2(O1)C(=O)C1CCCCC12 | CI | 0 |
COC1OC2COC(C)(C)OC2C2OC(C)(C)OC12 | CI | 0 |
O=C1C(=Cc2ccc(O)c(CN3CCCCC3)c2)CCCC1=Cc1ccc(O)c(CN2CCCCC2)c1 | CI | 0 |
O=C1c2ccccc2-c2nc(-c3ccccc3)cc3c2c1nc1ccccc13 | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CCCN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CCN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
O=c1c2cccc3cccc(c4n1CCCN=4)c32 | CI | 0 |
O=c1c2cccc3cccc(c4n1CCN=4)c32 | CI | 0 |
O=c1[nH]oc2ccccc12 | CI | 0 |
Cc1ccc(C2(c3ccc(Cl)cc3)c3ccccc3C3=NCCN32)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCN3C(=O)c4ccccc4C32c2ccc(F)cc2)cc1 | CI | 0 |
O=C1c2ccccc2C2(c3ccc(F)cc3)NCCN12 | CI | 0 |
O=S(=O)(c1ccc(Cl)cc1)c1ccccc1C1=NCCN1 | CI | 0 |
O=S(c1ccc(Cl)cc1)c1ccccc1C1=NCCN1 | CI | 0 |
CC(=O)NC1C(OCC(=O)N2CCCC2C(=O)NC(CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)C(O)C(CO)OC1(C)OCc1ccccc1 | CI | 0 |
CC(=O)NC1C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)C(O)C(CO)OC1(C)OCc1ccccc1 | CI | 0 |
CC(=O)NC1C(OC(C)C(=O)NC(C(=O)NC(CCC(=O)NCCCNC2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)C(O)C(CO)OC1(C)OCc1ccccc1 | CI | 0 |
CC(=O)NC1C(OCC(=O)NCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(O)C(CO)OC1(C)OCc1ccccc1 | CI | 0 |
COc1c2c(cc3occ(-c4ccc(CC=C(C)C)cc4)c(=O)c13)OC(C)(C)C=C2 | CI | 0 |
CC(=CC1CC(C2CCC34CC23C=CC2C3(C)CC=C5CC(c6ccccc6)OCC5(C)C3CC(O)C24C)C(=O)O1)CO | CI | 0 |
CC=C1C2CC3C4=Nc5ccccc5C4(C2C(=O)OC)C2C(O)ON3C12 | CI | 0 |
COC(=O)C1=C2Nc3ccccc3CC23CCN2CCCC(C(C)OC(=O)C=C(C)C)(C1)C23 | CI | 0 |
CN(C)CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O.[Cl-] | CI | 0 |
CCN(CC)C1=[S+][Co-4]23(N=c4ccc(N(CCCl)CCCl)cc4=N2)([S+]=C(N(CC)CC)[SH+]3)[SH+]1.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
CCN(CC)C1=[S+][Co-4]23(Nc4ccc(N(CCCl)CCCl)cc4N2)([S+]=C(N(CC)CC)[SH+]3)[SH+]1.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
Nc1nc(NCc2ccccc2)cc(NCc2ccccc2)n1 | CI | 0 |
Oc1cc(NCc2ccncc2)nc(O)n1 | CI | 0 |
Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 | CI | 0 |
N#Cc1c(N)c(-c2ccc(Cl)cc2)c(F)c2ccccc12 | CI | 0 |
COc1ccc(-c2cc(-c3ccccc3)nc(N)c2-c2ccc3ccccc3c2)cc1 | CI | 0 |
c1ccc(-c2cc(-c3ccccc3)nc(-c3ccncc3)c2)cc1 | CI | 0 |
c1ccc(-c2cc(-c3ccncc3)cc(-c3ccncc3)n2)cc1 | CI | 0 |
Oc1ccc(-c2nc(-c3ccc4ccccc4n3)c(-c3ccc(F)cc3)[nH]2)cc1 | CI | 0 |
Br.CN(C)CCNc1nc(-c2ccc3ccccc3c2)nc2[nH]cnc12 | CI | 0 |
CN(C)CCNc1ncnc2[nH]c(-c3ccc4ccccc4c3)nc12.Cl | CI | 0 |
Br.CN(C)CCNc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12 | CI | 0 |
CN(C)CCc1ccnc2nc(-c3ccc4ccccc4c3)cn12.I | CI | 0 |
COc1cccc2c1CCc1c(-c3ccc(F)cc3)cc(-c3ccc4ccccc4n3)nc1-2 | CI | 0 |
COc1ccc(-c2cc(-c3ccncc3)nc(N)c2-c2ccc(F)cc2)cc1 | CI | 0 |
Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1-c1ccc(Cl)cc1 | CI | 0 |
Cc1cc(C)n(-c2nc(-c3ccccc3)cs2)n1 | CI | 0 |
CCOC(=O)c1nnsc1NC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3snnc3C(=O)OCC)cc2)cc1 | CI | 0 |
CC(CCc1ccccc1)NCC(O)n1c(N=NN(C)C)nc2c1c(=O)n(C)c(=O)n2C | CI | 0 |
CC(C(O)c1ccccc1)N(C)N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C | CI | 0 |
O=C(NNc1nc(-c2ccccc2)cs1)Nc1ccccc1 | CI | 0 |
Br.N=c1sc(N2CCOCC2)nn1CC(=O)c1ccccc1 | CI | 0 |
c1ccc(-c2cn3nc(N4CCOCC4)sc3n2)cc1 | CI | 0 |
CN1C(=O)C(C=NNC(=O)c2cccnc2)C(N)N(C)C1=O | CI | 0 |
CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC1CO1 | CI | 0 |
CCOC(=O)c1nnsc1NC(=O)Nc1ccc(Cl)cc1 | CI | 0 |
O=C(NCc1ccccc1)c1nn[nH]c1O.[NaH] | CI | 0 |
NC(=O)C1N=NSC1NC(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCCCCCCCCCCCCC=CC1C(C(=O)OC)N1S(=O)c1ccc(C)cc1 | CI | 0 |
COC(=O)C(C)N(C)C(=O)C(C)N1C(c2ccccc2)COC1(C)C | CI | 0 |
COC(=O)C(C)(Cc1ccccc1)NC(=O)C(C)N1C(c2ccccc2)COC1(C)C | CI | 0 |
CC(C)(CC1=CC(=O)C=CC1=O)Cc1ccccc1 | CI | 0 |
N#CC1(C#N)NC(c2ccsc2)C2C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
COC(=O)C1OS(=O)(=O)OC1C(=O)OC | CI | 0 |
CC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1 | CI | 0 |
O=C1c2ccccc2S(=O)(=O)N1Sc1ccccc1[N+](=O)[O-] | CI | 0 |
O=C1C(O)=C(c2ccccc2)S(=O)(=O)C1c1ccccc1 | CI | 0 |
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C | CI | 0 |
O=[N+]([O-])c1ncn(S(=O)(=O)c2cccc3cccnc23)n1 | CI | 0 |
Cc1cc(C)cc(N(C2C3CCC(C)(C2O)C3(C)C)S(=O)(=O)c2ccccc2)c1 | CI | 0 |
O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | CI | 0 |
C1CN2CN3CN4CCN5CN6CN1[Cu-5]524([SH+]c1nnc6s1)[SH+]c1nnc3s1 | CI | 0 |
C1CN2CN3CN4CCN5CN6CN1[Ni-4]524([SH+]c1nnc6s1)[SH+]c1nnc3s1 | CI | 0 |
Brc1ccc(-c2csc3c2-n2cccc2C3=[N+]2CCCC2)cc1.O=P([O-])(Cl)Cl | CI | 0 |
C[N+]12C=CC=C1C(N1CCCC1)c1sc(-c3ccc(Cl)cc3)cc12.[I-] | CI | 0 |
Cc1sc2c(c1C)C(=NO)c1cccn1-2 | CI | 0 |
Cc1sc2c(c1C)C(=O)c1cccn1-2 | CI | 0 |
Cc1csc2c1-n1cccc1C2=O | CI | 0 |
O=C1c2cc(Cl)ccc2-n2c(noc2=O)C2CSCN12 | CI | 0 |
O=C1c2cc(Cl)ccc2-n2cnnc2C2CSCN12 | CI | 0 |
O=C1c2cc(Cl)ccc2N=C(NC2CCCC2)C2CSCN12 | CI | 0 |
O=C1c2ccccc2-n2nnnc2C2CSCN12 | CI | 0 |
CC1(C)CCCC2(C)C1CCC1(CO1)C2C=CC(C=O)CC=O | CI | 0 |
CCOC(=O)C1CN(C2CC2)CCC1=O | CI | 0 |
CC1(c2ccccc2)CCN(C2CC2)CO1.Cl | CI | 0 |
C[N+]1([O-])CCC(O)(C2CC2)CC1 | CI | 0 |
N#CC1(c2ccccc2)CCN(C2(c3ccccc3)CCCCC2)CC1 | CI | 0 |
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