smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(-c2cn3c([nH]c(=O)c4cc(Br)ccc43)c2C#N)cc1 | CI | 0 |
[O-][N+]1=Cc2ccc(O)c(O)c2[OH+][Cu-3]12[OH+]c1c(ccc(O)c1O)C=[N+]2[O-] | CI | 0 |
[O-][N+]1=Cc2ccc(O)cc2[OH+][Cu-3]12[OH+]c1cc(O)ccc1C=[N+]2[O-] | CI | 0 |
C=CCC12CC(C)OC1=Nc1ccccc1NC2=O | CI | 0 |
CCN(CC)CCC12CC(C)OC1=Nc1ccccc1NC2=O | CI | 0 |
Cl.c1cnc2c(c1)-n1cccc1C1(CCCCC1)NN2 | CI | 0 |
Br.c1cnc2c(c1)-n1cccc1C1(CCCCC1)NN2 | CI | 0 |
CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3(C=NO)n3c(=O)n(-c4ccccc4)c(=O)n3C2(C=NO)C1 | CI | 0 |
CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3(C#N)n3c(=O)n(-c4ccccc4)c(=O)n3C2(C#N)C1 | CI | 0 |
N#Cc1c(=O)[nH]c(=O)n2c1[nH]c1ccccc12 | CI | 0 |
Cn1c(=O)cc2[nH]c3ccccc3n2c1=O | CI | 0 |
CCc1ccc(N2C(=O)C(CC(=O)O)SC23C(=O)N(Cc2ccccc2)c2ccccc23)cc1 | CI | 0 |
O=C(O)CC1SC2(C(=O)N(Cc3ccccc3)c3ccccc32)N(c2ccccc2)C1=O | CI | 0 |
Cc1ccc2c(c1)C1(SC(C)C(=O)N1c1ccc(Br)cc1)C(=O)N2 | CI | 0 |
Cc1ccc2c(c1)C1(SC(C)C(=O)N1c1ccc(I)cc1)C(=O)N2 | CI | 0 |
COc1ccc(Nc2ccnc(O)c2NC(C)=O)cc1 | CI | 0 |
CC(C)NC(=NC#N)NS(=O)(=O)c1cnccc1Nc1ccc(Cl)cc1 | CI | 0 |
Brc1ccc(-c2nc3sc(-c4ccc5c(c4)OCO5)nn3c2Br)cc1 | CI | 0 |
O=Cc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12 | CI | 0 |
CC1=CC(O)CC(C)=CC(O)C(=O)C=CC2C(CC1)C2(C)C | CI | 0 |
CC(=O)OC1C=C(C)C(OC(C)=O)CC=C(C)CCC2C(C=CC1=O)C2(C)C | CI | 0 |
COC12C=CC(CC1)c1c2c(O)c2nc(C)c(C)nc2c1O | CI | 0 |
Cc1nc2c(O)c3c(c(O)c2nc1C)C1C=CC3CC1 | CI | 0 |
Cc1nc2c(nc1C)C(=O)C1=C(C2=O)C2C=CC1CC2 | CI | 0 |
COC12C=CC(CC1)C1=C2C(=O)c2nc(C)c(C)nc2C1=O | CI | 0 |
CN1Cc2ccccc2C2C(c3ccccc3)=NN(c3ccccc3)C21 | CI | 0 |
CCC1c2ccccc2C2C(c3ccccc3)=NN(c3ccccc3)C2N1CC | CI | 0 |
COC(=O)c1cc([O-])c2sc(C)c(C)[n+]2n1 | CI | 0 |
COC(=O)c1cc(O)c2scc(C)[n+]2n1.[Cl-] | CI | 0 |
CC1(C)CCc2c(cc3c(c2O)CCC(C)(C)O3)O1 | CI | 0 |
CC1(C)CCc2cc3c(cc2O1)OCCC3O | CI | 0 |
CC1C(C)N1CC(O)Cn1ccnc1[N+](=O)[O-] | CI | 0 |
CC(C)C1CN1CC(O)Cn1ccnc1[N+](=O)[O-] | CI | 0 |
CCC(C)C1NC(=O)C(C(C)=O)=C1O | CI | 0 |
CCON1CC(C(=O)OC)=C(O)C1=O | CI | 0 |
Cc1ccccc1N1C(=O)C(=O)c2cccc(C)c21 | CI | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)c3c(C)ccc(C)c32)c1 | CI | 0 |
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 | CI | 0 |
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 | CI | 0 |
CC(C)C12C=C3CCC4C(C)(C(=O)O)CCCC4(C)C3(CC1)OO2 | CI | 0 |
COC(=O)C1(C)CCCC2(C)C1CCC1=CC3(C(C)C)CCC12OO3 | CI | 0 |
OC1CC=C2CCN3Cc4cc5c(cc4C1C23)OCO5 | CI | 0 |
OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5 | CI | 0 |
C[N+](C)(Cc1ccco1)c1ccccc1 | CI | 0 |
Cc1ccc(C[N+](C)(C)c2ccccc2)o1 | CI | 0 |
CCN1CCOC(c2ccccc2)C1c1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)N1CC(O)OC(c2ccccc2)C1c1ccccc1 | CI | 0 |
O=C1CCC(c2ccccc2)CCN1 | CI | 0 |
CCOC(=O)C1(c2ccccc2)CCNC(=O)CC1 | CI | 0 |
O=C1OC2C(O)COC23OC(O)CCC13O | CI | 0 |
COC1(C)CCC2(O)C(=O)OC3C(O)COC32O1 | CI | 0 |
O=C(CC1=NC2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 | CI | 0 |
O=C(CC1=NC2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc2c(c1)NC(=O)C(O)(Cc1ccccc1)C2=O | CI | 0 |
[N-]=[N+]=NC1(Cc2ccccc2)C(=O)Nc2ccccc2C1=O | CI | 0 |
CC(=O)OCC1OC(n2ccc(-n3cncn3)nc2=O)CC1N=[N+]=[N-] | CM | 1 |
CC(=O)OCC1OC(n2cc(C)c(-n3cncn3)nc2=O)CC1N=[N+]=[N-] | CI | 0 |
COc1ccc(-c2cc(=O)cc(C(N)=O)o2)cc1 | CI | 0 |
CCc1c(-c2ccc(OC)cc2)oc(OC)c(C)c1=O | CI | 0 |
CC1=CN2C(c3ccccc3)=NON(c3ccc(C)cn3)C2C=C1 | CI | 0 |
CC1=CN2C(c3ccc(Cl)cc3)=NON(c3ccc(C)cn3)C2C=C1 | CI | 0 |
Cc1cc(=O)n2c(n1)sc1ccc3ccccc3c12 | CI | 0 |
CCOC(=O)c1cnc2sc3ccc4ccccc4c3n2c1=O | CI | 0 |
C=C(c1ccc(OC)cc1)C(CC)c1ccc(OC)cc1 | CI | 0 |
CNC=C(c1ccc(OC)cc1)C(O)c1ccc(OC)c(OC)c1 | CI | 0 |
COc1c2c(c(OC)c3c1C(=O)c1ccccc1C3=O)C(=O)CCC2 | CI | 0 |
CCC1CC(=O)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)C1(C#N)C(=O)OC(C)(C)C | CI | 0 |
COc1ccc2nccc3cc(Cl)[nH]c1c32 | CI | 0 |
Clc1c[nH]c2cccc3nccc1c32 | CI | 0 |
CCN(CC)C1C2=C(CCCC2)OS(=O)(=O)C1c1ccccc1 | CI | 0 |
COCCN(CCOC)C1C2=C(CCCC2)OS(=O)(=O)C1c1ccccc1 | CI | 0 |
COc1cc(O)cc2c1C(=O)C(C)O2 | CI | 0 |
COc1ccc2c(c1C)C(=O)C(O)(CC=C(C)C)O2 | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)NCc1c(Cl)cccc1Cl | CI | 0 |
COC(=O)CC(C)(NS(=O)c1ccc(C)cc1)c1ccccc1 | CI | 0 |
C=C(C)C#CC1(O)C=C(OC)C(OC)=CC1=O | CI | 0 |
CC(C)=CCC1=C(O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1ccc2ccccc2n1 | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cnc2cc(C(F)(F)F)ccc2c1O | CI | 0 |
COc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(OC(C)C)c(OC)c1)N(C)C2=O | CI | 0 |
COc1cc2c(cc1OC)C(C(=O)O)C(c1ccccc1)N(C)C2=O | CI | 0 |
C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C | CI | 0 |
C=CC1(C)CC(=O)C2(O)C(O1)C(OC(C)=O)C(OC(C)=O)C1C2C(OC(C)=O)CCC1(C)C | CI | 0 |
C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | CI | 0 |
CCCCSc1ccc2n(c1)cc(-c1ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6cc(SCCCC)ccc6[n+]5C)cc4)cc3)cc1)[n+]2C.Cc1ccc(S(=O)(O)=[OH+])cc1 | CI | 0 |
CC(=O)OCCNc1nnc(O)c2cnccc12 | CI | 0 |
Cc1cc2c(O)nnc(N)c2c(N)n1 | CI | 0 |
C(=NCCSSCCN=Cc1ccccc1)c1ccccc1 | CI | 0 |
Oc1ccccc1C=NCCSSCCN=Cc1ccccc1O | CI | 0 |
CCOC(=O)C=C1CCC(C)n2c1nccc2=O | CI | 0 |
CCOC(=O)C=C1CCCn2c1ncc(C(=O)OCC)c2=O | CI | 0 |
CCOP1(OCC)(SSC)OC(=O)C(C)S1 | CI | 0 |
CCOP(=S)(OCC)OC(=O)C(C)SSC.CCOP1(OCC)(SSC)OC(=O)C(C)S1 | CI | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCOCC2)cc1 | CI | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCOCC2)c(OC)c1 | CI | 0 |
CCN1C2=NCCN2S(=O)(=O)c2ccccc21 | CI | 0 |
O=S1(=O)c2ccccc2N(O)C2=NCCN21 | CI | 0 |
c1ccc2c(c1)OCc1nccn1-2 | CI | 0 |
CCOC(=O)c1c(C(=O)OC)nc2n1-c1ccccc1OC2 | CI | 0 |
COc1cccc2sc(-n3c(C)nc4ccccc4c3=O)nc12 | CI | 0 |
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