smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1c(-c2ccc3c(c2)OCO3)oc2cc(O)cc(O)c2c1=O | 0 |
CCOC(=O)C(Cl)=C1SN(C(=O)OCC)N=C1C | 0 |
O=C1C(=Cc2ccccc2O)Cc2ccccc21 | 0 |
CC1(C)CC(Br)(C(Br)c2ccccc2)C(=O)c2ccccc21 | 0 |
Clc1ccc2c(NCCCCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1 | 0 |
CC(O)c1nc2c3ccccc3ccc2n1C | 0 |
O=[N+]([O-])c1ccc2cnc(O)nc2c1 | 0 |
NC(CSSCC(NC(=O)c1ccccc1)C(=O)O)C(=O)O | 0 |
O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(cc21)OCO3 | 0 |
O=C1NC2C(O)C(O)C(O)C(O)C2c2cc3c(c(O)c21)OCO3 | 0 |
CC1C2Cc3ccc(O)cc3C1(C)CCN2CCC(=O)c1ccccc1 | 0 |
NCCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 | 0 |
c1ccc2sc(CN(Cc3nc4ccccc4s3)Cc3nc4ccccc4s3)nc2c1 | 0 |
Cn1ccc2nc(O)nc(S)c21 | 0 |
O=C1CCSC(=O)N1c1ccccc1 | 0 |
CC(O)CCC(=O)c1ccoc1 | 0 |
CC1=Nc2ccccc2NC2(C1)C(C1COC(C)(C)O1)OC1OC(C)(C)OC12 | 0 |
CC1=Nc2ccccc2SC2(C1)C(C1COC(C)(C)O1)OC1OC(C)(C)OC12 | 0 |
O=C1c2ccccc2-n2c1nc1ccccc1c2=O | 0 |
Cc1cc2nncn2c2nnnn12 | 0 |
COc1ccc(-c2nnc3cc(C)n4nnnc4n23)cc1OC | 0 |
Cc1cc2nnc(-c3cccc([N+](=O)[O-])c3)n2c2nnnn12 | 0 |
Cc1cc2nnc(-c3ccc(C#N)cc3)n2c2nnnn12 | 0 |
COc1ccc2c(c1OC)OC1CNc3cc(C)c(C)cc3N=C1C2 | 0 |
O=c1oc(NCCCl)nc2ccccc12 | 0 |
CC(c1ccccc1)N1OC1(c1ccccc1)c1ccccc1 | 0 |
O=C(c1ccccc1)C1C(c2ccccc2)SC(c2ccccc2)CC1(O)c1ccccc1 | 0 |
O=C(c1ccccc1)C1C(c2ccccc2)S(=O)C(c2ccccc2)CC1(O)c1ccccc1 | 0 |
N#CC1(c2ccccc2)C(c2ccccc2)CC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1c1ccccc1 | 0 |
CCOC(=O)C(C)P(=O)(OC)OC | 0 |
N#CC(C(N)=O)C(CC(=O)c1ccccc1)c1ccccc1 | 0 |
COC(=O)C1C(NCc2ccccc2)=CC(C)(C)C(C(=O)OC)C1c1ccccc1 | 0 |
CC12CC(c3ccccc3N1)C1CC2(C)Nc2ccccc21 | 0 |
CCc1cc2c(O)nc(-c3cccnc3)nc2s1 | 0 |
c1ccc(-c2cn3nc4ccccc4c3nn2)cc1 | 0 |
CC1(C)CN[Pt-2](Cl)(Cl)NC1 | 0 |
C=Cc1c(C#N)nc(C)c(C)c1-c1ccc(OC)c(OC)c1OCc1ccccc1 | 0 |
C=Cc1c(Cl)nc(C)c(C)c1-c1ccc(OC)c(OC)c1OCc1ccccc1 | 0 |
Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccccc1)CN2 | 0 |
Sc1ncnc2cc3[nH]ncc3cc12 | 0 |
Cn1c2c(c(=O)c3cc(O)ccc31)CC(O)C(C)(C)O2 | 0 |
Cn1c(=O)c2c(c3cc(O)ccc31)OC(C(C)(C)O)C2 | 0 |
COc1ccc2c(c1)OC1c3ccc(O)cc3OCC21 | 0 |
COc1ccc(C(C)c2cc3c(cc2OC)OCO3)cc1 | 0 |
COc1ccc(CC2=CC(=NO)C(C)=CC2=O)cc1 | 0 |
COc1c(OP2(=S)OCC(C)(C)CO2)cnn(C2CCCCC2)c1=O | 0 |
CCC(CC)C(=O)NCC(=O)NO | 0 |
NCCC(N)CSP(=O)(O)O | 0 |
COc1c2occc2c(N=Cc2ccncc2)c2ccc(=O)oc12 | 0 |
COc1c2occc2c(N=Cc2c[nH]c3ccccc23)c2ccc(=O)oc12 | 0 |
COc1c2occc2c(N=Cc2ccc([N+](=O)[O-])cc2)c2ccc(=O)oc12 | 0 |
COc1cccc2c1-c1nc(N)c3c(OC)cccc3c1C2=O | 0 |
NC(=O)C1=NOC(C(N)=O)C1C1OC(CO)C(O)C1O | 0 |
CN1C(=O)OC(c2ccc(Cl)cc2)C1=O | 0 |
Cn1c([N+](=O)[O-])cnc1CSc1ccc(C#N)cc1 | 1 |
Cc1cc(=O)oc2c1cc(OCC(=O)OCCN1CCCCC1)c1occ(C)c12 | 0 |
COc1c2occc2c(OC(C)C(=O)O)c2c(O)cc(=O)oc12 | 0 |
CCC(Oc1c2ccoc2c(OC)c2oc(=O)cc(O)c12)C(=O)O | 0 |
CC(=O)OC1OC(=O)C(C)(C(C)=O)C1C | 0 |
O=NN(CCCl)C(=O)N=NC(=O)N(CCCl)N=O | 0 |
O=[N+]1C2C3CCC(C3)C2[N+](=O)[Co]12345C1=C2C3C4=C15 | 0 |
C=C(CN(C)C)C(=O)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 | 0 |
CC(C)(SSC(C)(C)C1NC(=O)NC1=O)C1NC(=O)NC1=O | 0 |
COC(=O)C=C(C=CC(=O)O)C(=O)O | 0 |
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc[n+]1[O-] | 0 |
CC(=NNC(=S)N1CCCCCC1)c1cccc[n+]1[O-] | 0 |
CCCCN(CCCC)CC(N=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c(Cl)cc(Cl)cc12 | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C | 0 |
O=C1C=CC2C3C(=O)N(c4ccccc4)C(=O)C3C1N2Cc1ccccc1 | 0 |
CC(C)(C)C1CCC2(N3CCOCC3)C(C#N)CC2C1 | 0 |
O=C(Cn1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1 | 0 |
Cc1csc2nc(-c3ccccc3)cn12 | 0 |
Cc1cn2c(n1)sc1ccccc12 | 0 |
CC1(C)SC=C2C1=CSC2(C)C | 0 |
COc1ccc(CCN2C(=O)CCC3=C2CCCC3=O)cc1OC | 0 |
CC(C)N1C(=O)N(Cl)C2C1N(Cl)C(=O)N2Cl | 0 |
OCC(O)C(O)C(O)c1nn(-c2ccccc2)c2nc3ccc(Cl)cc3nc12 | 0 |
Cc1cc2nc3c(C(O)C(O)C(O)CO)nn(-c4ccc(F)cc4)c3nc2cc1C | 0 |
CC(=O)NCCSSCc1ccccc1CS(=O)O | 0 |
OC1(c2ccccc2)c2ccccc2N=C2NCCN21 | 0 |
O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)ccc1O | 0 |
Cn1cc2c(c1-c1ccccc1)[n+](=O)[c-]1cccc[c-]1[n+]2=O | 0 |
N#CC1=C(O)NC(O)=C(C#N)C12C(=O)Nc1ccccc12 | 0 |
CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CC(C)C)C(N)=O)C(C)CC | 1 |
CN1CCc2sccc2C(c2ccccc2)O1 | 0 |
CN1C(=O)C2CC(O)C(SC3CC4C(=O)N(C)C(=O)C4CC3O)CC2C1=O | 0 |
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=CC(O)C(O)C(O)C(O)C(=O)O | 0 |
COc1cc2c(c(OC)c1OC)-c1cccc(=O)cc1C(NC(C)=O)CC2 | 0 |
CC1=NN(c2ccccc2)C(=O)C1=Nc1c(C)nn(-c2ccccc2)c1O | 0 |
CCOC(=O)c1ccc2c(O)nnc(CO)c2c1 | 0 |
C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(OC(=O)CCCC(=O)OC3C4C(=C)C(=O)OC4CC(C)C4C=CC(=O)C43C)C12 | 0 |
COC1=CC2(C=CC1=O)CCC(=O)O2 | 1 |
Cc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1C | 0 |
C=CCOc1cc2c(cc1C(C)c1ccc(OC)cc1)OCO2 | 0 |
CC(NNC(=S)N1CCN(c2ccccn2)CC1)c1cccc[n+]1[O-] | 0 |
COc1cc(C(C)c2cc3c(cc2OCCO)OCO3)cc(OC)c1OC | 0 |
COc1ccc(Cl)c2c3nn4c(nc-3nc12)[nH]c1cc(Cl)ccc14 | 0 |
CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 | 0 |
Nc1ncnc2c(C3OC(CO)C(O)C3O)c[nH]c12 | 0 |
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