smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(O)COc1c2occc2cc2ccc(=O)oc12 | 0 |
CCOC(COc1c2occc2cc2ccc(=O)oc12)OCC | 0 |
O=c1ccc2cc3ccoc3c(OCCCCCCCCCCCCOc3c4occc4cc4ccc(=O)oc34)c2o1 | 0 |
O=c1ccc2cc3ccoc3c(OCCOCCOCCOCCOc3c4occc4cc4ccc(=O)oc34)c2o1 | 0 |
Br.CCN(CC)CC(C)(C)C(=O)C=Cc1ccc(C=CC(=O)C(C)(C)CN(CC)CC)cc1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
NC1CCCCC1.O=C(CP(=O)(O)O)NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
Nc1ccc2c(c1)Oc1ccc(N)cc1O2 | 0 |
CN1Cc2ccccc2C2C(c3ccccc3)=NN(c3ccccc3)C21 | 0 |
CCC1c2ccccc2C2C(c3ccccc3)=NN(c3ccccc3)C2N1CC | 0 |
COc1ccc2c(c1)C=CC1OC(C(C)=O)(C(C)=O)C(C=O)=CN21 | 0 |
O=C1CSC(=NN=Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)N1c1ccccc1 | 0 |
COc1nc2[nH]c(C)cc(=O)c2c2ccccc12 | 0 |
COc1ccc(NC(=O)Oc2cc(C)c3ccc(=O)cc-3o2)c(OC)c1.COc1ccc(NC(=O)Oc2ccc3c(C)cc(=O)oc3c2)c(OC)c1 | 0 |
O=C1c2ccccc2C(=O)N1CCc1ncc[nH]1 | 0 |
COc1cccc(C2c3cc4c(cc3OC(C)(O)C2C)OCO4)c1O | 0 |
Cc1nc2c(nc1C)C(=O)C1=C(C2=O)C2C=CC1CC2 | 0 |
COC12C=CC(CC1)C1=C2C(=O)c2nc(C)c(C)nc2C1=O | 0 |
COC12C=CC(CC1)c1c2c(O)c2nc(C)c(C)nc2c1O | 0 |
Cc1nc2c(nc1C)C(=O)c1ccccc1C2=O | 0 |
Oc1nnc(Cl)c2c(O)c3ccccc3c(O)c12 | 0 |
OC(CN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1)CN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1 | 0 |
CC1=CC(O)CC(C)=CC(O)C(=O)C=CC2C(CC1)C2(C)C | 0 |
CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC.Cl | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O | 1 |
Nc1ccc(SSc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc1 | 0 |
O=C1CC2(CCc3ccccc32)C(=O)N1CN1CCN(c2ccccn2)CC1 | 0 |
COc1cc(-c2nn3c(C)c(-c4ccccc4)nc3s2)cc(OC)c1OC | 1 |
Brc1ccc(-c2nc3sc(-c4ccc5c(c4)OCO5)nn3c2Br)cc1 | 0 |
O=Cc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12 | 0 |
O=C1NC2C=CN(Cc3ccccc3)C=C2C(=O)N2CCCC12 | 0 |
O=C(N=C1C(=O)C2(CCCCC2)C2(N=C(c3ccccc3)OC2=O)C12CCCCC2)c1ccccc1 | 0 |
Cc1cccc(C2=NC(=C3CCCCC3)C(=O)O2)c1 | 0 |
CC(=O)Nc1c(Nc2ccc3c(O)nccc3c2C)ccnc1O | 0 |
COc1ccc(Nc2ccnc(O)c2NC(C)=O)cc1 | 0 |
CNc1ccnc(O)c1NC(C)=O | 0 |
ClCc1ccc2ccc3ccc(CCl)nc3c2n1 | 0 |
BrCc1ccc2ccc3ccc(CBr)nc3c2n1 | 0 |
Cc1ccc2c(c1)C1(SC(C)C(=O)N1c1ccc(Br)cc1)C(=O)N2 | 0 |
CCc1ccc(N2C(=O)C(CC(=O)O)SC23C(=O)N(Cc2ccccc2)c2ccccc23)cc1 | 0 |
O=C(O)CC1SC2(C(=O)N(Cc3ccccc3)c3ccccc32)N(c2ccccc2)C1=O | 0 |
Cc1ccc2c(c1)C1(SCCC(=O)N1c1ccc(Cl)cc1)C(=O)N2 | 0 |
COC(=O)C(=CNC(N)=O)C(=O)OC | 0 |
COC(=O)c1cnc(O)nc1O | 0 |
COC(=O)C1(F)C(=O)NC(=O)NC1O | 0 |
CCn1ncc(N=O)c1N.Cl | 0 |
CCn1ncc(N=O)c1N | 0 |
CCn1ncc2c1nc(-c1ccccc1)c[n+]2[O-] | 0 |
CC1OC(Oc2c(-c3ccc(O)c(O)c3O)oc3cc(O)ccc3c2=O)C(O)C(O)C1O | 0 |
CC1OC(OC2C(Oc3c(-c4ccc(O)c(O)c4O)oc4cc(O)ccc4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O | 0 |
O=c1c(-c2cccc(O)c2O)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 | 0 |
CC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)C1O | 0 |
CC1OC(OC2C(Oc3ccc4c(=O)c(-c5ccc(O)c(O)c5O)coc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O | 0 |
OC12C=CC(CCCC1)O2 | 0 |
OC1(O)C=CCCCCCC=C1 | 0 |
S=c1nnn(C2CCCN2)[nH]1 | 0 |
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NNC(N)=S)cc1 | 0 |
COc1cc2c(c(C(C)(C)C)c1)OC1(O)C2=CC(=O)C=C1C(C)(C)C | 0 |
CC(C)C12OC1CC13OC1C(O)CCC32O | 0 |
CC(C)C12OC1CC13OC1C1OC1C1OC132 | 0 |
O=C(O)c1ccc2c(c1)S(=O)(=O)NC2=O | 0 |
Cc1ccc2c(c1)S(=O)(=O)NC2=O | 0 |
CC1C2c3ccccc3C(c3ccccc32)C1CN1C(CCO)COC1c1ccccc1 | 0 |
CCOC(=O)C1C(=O)C(C(=O)OC)C2CCCC3CCCC1N32 | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1 | 0 |
Cc1csc2nc(=N[N+](=O)[O-])sn12 | 0 |
O=[N+]([O-])N=c1nc2scc(-c3ccc([N+](=O)[O-])cc3)n2s1 | 0 |
O=C1OC(OCC(Br)=C(Br)COC2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl | 0 |
O=C1OC(OCC#CCOC2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl | 0 |
Cc1ccc(-c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cn1 | 0 |
[N-]=[N+]=NCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CN=[N+]=[N-])C(=O)C2C31 | 0 |
C[n+]1c(-c2ccc(C=CC=NNC(=O)c3ccc(C(=O)NN=CC=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(O)=[OH+])cc1 | 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 | 0 |
C[n+]1c(-c2ccc(C=NNC(=N)NCCCCCCNC(=N)NN=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.I.[I-] | 1 |
C[n+]1c(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(O)=[OH+])cc1 | 1 |
O=C1c2ccccc2-c2cc3ccccc3c(=O)n21 | 0 |
O=c1c(Cl)c(O)ccn1C1OC(CO)C(O)C1O | 0 |
O=C(CCCNC(=O)OCc1ccccc1)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O | 0 |
CCOC(=O)CC(=O)N(c1ccc(OC)cc1)C(C(=O)OC)c1ccccc1 | 0 |
COC(=O)C(Nc1ccc(OC)cc1)c1ccccc1 | 0 |
CS1(C)=NC(=O)C2=C(N=1)c1ccccc1S2(=O)=O | 0 |
CS1(C)=NC(=O)c2cc([N+](=O)[O-])ccc2N=1 | 0 |
CS1(C)=Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2S(=O)(=O)N=1 | 0 |
N#Cc1c(=O)[nH]c(=O)n2c1[nH]c1ccccc12 | 0 |
O=NNc1ccc(S(=O)(=O)c2ccc3ccccc3c2)cn1.[NaH] | 0 |
O=NNc1ccc(S(=O)c2ccccc2)cn1.[NaH] | 0 |
CC=C1CN2C3CC1C1(C(=O)OC)C2CC2(c4cc(OC)ccc4N(C)C32)C1OC(C)=O | 0 |
C=C(CN(C)C)C(=O)c1ccc(OC)cc1.Cl | 0 |
C=C(CN(C)C)C(=O)c1ccc(Oc2ccccc2)cc1.Cl | 0 |
COc1ccc(C(=O)C(CN2CCOCC2)CN2CCOCC2)cc1.Cl | 0 |
Cc1ccc(S(=O)(=O)NC(=O)NC2=NC(C)(C)N(c3ccc(Cl)c(Cl)c3)C(=N)N2)cc1 | 0 |
O=c1[nH]c2ccc(O)cc2o1 | 0 |
Nc1cc(-c2ccc(Cl)cc2)nn1-c1nnc2c(n1)[nH]c1ccccc12 | 0 |
Cn1c2ccccc2c2nnc(-n3nc(-c4ccccc4)cc3N)nc21 | 0 |
Cn1c2ccccc2c2nnc(-n3nc(-c4ccc(Br)cc4)cc3N)nc21 | 0 |
O=C(c1ccc(Cl)cc1)c1cnc2nc(-c3ccccc3)c(-c3ccccc3)nn12 | 0 |
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1c2cc(O)c(O)cc2CCN1C(C)=O | 0 |
O=c1c(Cl)nsnc1Cl | 0 |
CCOC(=O)n1c2ccccc2c(=O)n1CCO | 0 |
O=[N+]([O-])c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2 | 0 |
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