smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1sc2ccc3ccccc3c2[n+]1C | 0 |
Cn1c([N+](=O)[O-])cnc1N1CCN(c2nncs2)C1=O | 0 |
O=[N+]([O-])c1ccccc1NC1CCN(CCCC2(c3ccc(F)cc3)OCCO2)CC1 | 0 |
O=C1c2ccccc2-c2nnsc21 | 0 |
COC(=O)C1=C(N2CCCC2)C2c3ccccc3SC12C(=O)OC | 1 |
C[n+]1c(COc2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(OCc5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 1 |
C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccsc6[n+]5C)cc4)cc3)cc2)cn2ccsc21.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
C[n+]1c(-c2ccc(C=NNC(=O)c3cccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)c3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 1 |
C[n+]1c(COc2ccc(C=NNC(=O)c3cccc(C(=O)NN=Cc4ccc(OCc5cn6ccccc6[n+]5C)cc4)c3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
C[n+]1c(-c2ccc(C=NNC(=O)c3cncc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)c3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
C[n+]1c(-c2ccc(C=NNc3ccnc(NN=Cc4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21.Cc1ccc(S(=O)(=O)O)cc1 | 1 |
CCOC(=O)CN1C(=O)SC(=C2C(=O)N(C)c3ccccc32)C1=O | 0 |
CCOC(=O)CN1C(=O)SC(=C2C(=O)N(C)c3ccc(Br)cc32)C1=O | 0 |
CN1C(=O)C(=C2SC(=O)N(Cc3nc4ccccc4[nH]3)C2=O)c2cc(Br)ccc21 | 0 |
O=C1C(N=Nc2ccccc2)Sc2nc3ccccc3n21 | 0 |
Cc1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | 0 |
Cc1cccc(N=NC2Sc3nc4ccccc4n3C2=O)c1 | 0 |
O=C1C(N=Nc2ccc(Cl)cc2)Sc2nc3ccccc3n21 | 0 |
O=C1C(N=Nc2ccc(Br)cc2)Sc2nc3ccccc3n21 | 0 |
O=C1C(N=Nc2ccc([N+](=O)[O-])cc2)Sc2nc3ccccc3n21 | 0 |
O=C(O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | 0 |
CCOC(=O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | 0 |
NS(=O)(=O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | 0 |
CCN(CC)CCOC(=O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | 0 |
C=CCN1C(=O)CSC1=NNC(=O)Cc1nc2ccccc2[nH]1 | 0 |
O=C(Cc1nc2ccccc2[nH]1)NN=C1SCC(=O)N1c1ccc(Cl)cc1 | 0 |
O=C1Nc2ccccc2C1=c1sc2nc3ccccc3n2c1=O | 0 |
CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2ccccc21 | 0 |
CCOC(=O)CC1(C)c2nc(NC(C)=O)sc2Cc2sc(NC(C)=O)nc21 | 0 |
C=C(c1ccc(OC)cc1)C(CC)c1ccc(OC)cc1 | 0 |
O=C1Nc2ccc(Br)cc2C1=c1sc2nc3ccccc3n2c1=O | 0 |
O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 | 0 |
O=C1CC2COc3ccc(O)cc3C2=NN1c1ccccc1 | 0 |
CC1=CC2OC(=O)C3(C)C2C(CC2(C)OC1=CC2=O)OC3(O)C(C)C | 0 |
CCC(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C32 | 0 |
CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)CSC2 | 0 |
CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)CS(=O)(=O)C2 | 0 |
O=C1C2=C(C=Cc3ccccc3)OCCC2=NN1c1ccccc1 | 0 |
O=C1C(=NO)SC(=S)N1N1CCCCC1 | 0 |
CCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCC(=O)OCC)C(=O)c1ccccc1C2=O | 0 |
Cc1cc(=O)n2c(n1)sc1ccc3ccccc3c12 | 0 |
C1=CN2C(c3ccccc3)=NON(c3ncccn3)C2N=C1 | 0 |
Clc1ccc(C2=NON(c3ncccn3)C3N=CC=CN23)cc1 | 0 |
O=[N+]([O-])c1cccc(C2=NON(c3ncccn3)C3N=CC=CN23)c1 | 0 |
CC1=CN2C(c3ccccc3)=NON(c3ccc(C)cn3)C2C=C1 | 0 |
CC1=CN2C(c3ccc(Cl)cc3)=NON(c3ccc(C)cn3)C2C=C1 | 0 |
CCOC(=O)c1c(C)c(C(C)=O)c2ccccn12 | 0 |
O=C1CS(=O)(=O)CN1N1CS(=O)(=O)CC1=O | 0 |
CC1N(N2C(=O)CS(=O)(=O)C2C)C(=O)CS1(=O)=O | 0 |
CC(C)C1N(N2C(=O)CS(=O)(=O)C2C(C)C)C(=O)CS1(=O)=O | 0 |
O=C1CSCN1N1CSCC1=O | 0 |
CCCCCCCCCCCC1=C2ON=C2C(c2ccccn2)=C(O)C1=O | 0 |
CN(Cc1nc2c(N)nc(N)nc2nc1O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 0 |
CC=C(C(=O)OC)C1CC2OC(=O)C1(C=O)C13CCNC21N(C)c1ccccc13 | 0 |
CC=C1CN2CCC34c5ccccc5N(C)C35OCC4(C(=O)OC)C1CC25 | 0 |
COc1cc(C=Cc2ccc(O)c(OC)c2)cc(OC)c1 | 0 |
CC(=O)SSC12CC3CC(CC(C3)C1)C2 | 0 |
COc1ccc(-c2cc(=O)cc(C(N)=O)o2)cc1 | 0 |
CN(C)C=O.O=C(Nc1nnn[nH]1)c1nc(O)cc(-c2ccccc2)n1 | 0 |
Cc1nn(-c2ccccc2)c(=O)n2c1nc1ccccc12 | 0 |
O=C(O)c1cc2oc(-c3ccccc3)cc2[nH]1 | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccn4)C3=O)N1CC1NC12 | 0 |
C[N+]1=C(c2ccc[nH]2)CC(C(=O)O)CC1 | 0 |
COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O | 0 |
C=C(CN(C)C)C(=O)c1ccc(C)cc1C | 0 |
C=C(CN(C)C)C(=O)c1cc(C)ccc1C | 0 |
C=C(CN(C)C)C(=O)c1ccccc1OC | 0 |
C=C(CN(C)C)C(=O)c1ccc2c(c1)OCO2 | 0 |
O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCO3 | 0 |
COc1cc2c(cc1-c1coc3cc(OCC=C(C)C)ccc3c1=O)OCO2 | 0 |
COc1ccc(-c2coc3c4c(ccc3c2=O)OCO4)cc1OC | 0 |
COc1cc2c(cc1-c1coc3cc(O)ccc3c1=O)OCO2 | 0 |
COc1ccc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2c1 | 0 |
CN1C(=O)CC2(C)C1=CCc1scnc12 | 0 |
COC1OC(C(C)Br)C2OC(C)(C)OC12 | 0 |
O=C(NC1(C(=O)O)CC1c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)c1nnc(-c2ccccc2)nc1Cl | 0 |
CCOC(=O)c1c2nc3ccccc3sc-2c(C(=O)OCC)c1C(=O)OCC | 0 |
CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2)n1 | 0 |
CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C12OC(=O)C1=C2CCC=C1 | 0 |
Cc1nc2cncnc2n(CCN2CCOCC2)c1=O | 0 |
CN1C(=O)N(C)C2CC(=O)c3ccc(C(F)(F)F)cc3N2C1=O | 0 |
CC(=O)OCC1OC(n2ccc(-n3cncn3)nc2=O)CC1N=[N+]=[N-] | 1 |
COC(=O)c1nc[nH]c1O | 0 |
CN.COC(=O)c1ncn(C)c1O | 0 |
COC(=O)c1ncn(C(C(=O)OC)C(=O)OC)c1O | 0 |
CN.CNC(=O)C(C(=O)NC)n1cnc(C(=O)OC)c1O | 0 |
COC(=O)c1ncn(C2CCCCC2)c1O.NC1CCCCC1 | 0 |
COC(=O)c1ncn(Cc2ccccc2)c1N | 0 |
COC(=O)c1ncn(C2CCCCC2)c1N | 0 |
N#Cc1ncn(Cc2ccccc2)c1N | 0 |
COC=Nc1cn2c(n1)CN=C2 | 0 |
Cc1cc(=O)oc2cc(O)c([N+](=O)[O-])cc12 | 0 |
O=C1c2ccccc2C(=O)C1(c1ccccn1)[N+](=O)[O-] | 0 |
CC(CCC=CCO)C1CC(OS(=O)(=O)O)C2(O)C1(C)CCC1C3CCC(O)C(O)C3C(O)CC12O | 0 |
N=c1ccn(C2OC(CO)C(O)C2Br)c(=O)[nH]1 | 0 |
N=c1[nH]c(=O)n(C2OC(CO)C(O)C2Cl)cc1I | 0 |
COc1ccc2c(c1)NC(=O)C(O)(Cc1ccccc1)C2=O | 0 |
CCC1(O)C(=O)Nc2ccc(OC)cc2C1=O | 0 |
Nc1nc(Cl)c(Cl)nc1C(=O)O | 0 |
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