smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
S=C1N=C(Cl)C(=Cc2ccco2)N1 | 0 |
Cc1ccc(NC2=NC(=Cc3ccccc3)C(Cl)=N2)cc1 | 0 |
Cc1ccc(NC2=NC(=Cc3ccco3)C(Cl)=N2)cc1 | 0 |
N#CC1=C(N)N2C(=O)C(=Cc3ccccc3O)N=C2S1 | 0 |
NC(=S)Nc1nc(S)nc2c1SC1=NC(=Cc3ccco3)C(=O)N12 | 0 |
CCC(c1ccccc1)C1NC(=S)NC1=O | 0 |
O=C1NC(=S)NC1C(Cc1ccccc1)c1ccccc1 | 0 |
CCC(c1ccc(OC)cc1)C1NC(=S)NC1=O | 0 |
COc1ccc(C(Cc2ccccc2)C2NC(=S)NC2=O)cc1 | 0 |
CCC(c1ccc(N(C)C)cc1)C1NC(=S)NC1=O | 0 |
CN(C)c1ccc(C(Cc2ccccc2)C2NC(=S)NC2=O)cc1 | 0 |
O=C1NC(=S)NC1C(Cc1ccccc1)c1ccco1 | 0 |
NC1=C(N2CCCCC2)C(=O)NC2=NC(=Cc3ccccc3)C(=O)N21 | 0 |
NC1=C(N2CCOCC2)C(=O)NC2=NC(=Cc3ccccc3)C(=O)N21 | 0 |
NC1=C(N2CCOCC2)C(=O)NC2=NC(=Cc3ccccc3O)C(=O)N21 | 0 |
COc1ccc(C=C2N=C3NC(=O)C(N4CCCCC4)=C(N)N3C2=O)cc1 | 0 |
COc1ccc(C=C2N=C3NC(=O)C(N4CCOCC4)=C(N)N3C2=O)cc1 | 0 |
NC1=C(N2CCCCC2)C(=O)NC2=NC(=Cc3ccco3)C(=O)N21 | 0 |
OCCCNC1=NC(=Cc2ccccc2)C(Cl)=N1 | 0 |
CCOC=NC1=C(C#N)SC2=NC(=Cc3ccccc3)C(=O)N21 | 0 |
CCOC=NC1=C(C#N)SC2=NC(=Cc3ccc(OC)cc3)C(=O)N21 | 0 |
CCOC=NC1=C(C#N)SC2=NC(=Cc3ccco3)C(=O)N21 | 0 |
O=C1C(=Cc2ccccc2)N=C2Sc3c(O)ncnc3N12 | 0 |
COc1ccc(C=C2N=C3Sc4c(O)ncnc4N3C2=O)cc1 | 0 |
O=C1C(=Cc2ccco2)N=C2Sc3c(O)ncnc3N12 | 0 |
NNC1=NC(=Cc2ccco2)C(Cl)=N1 | 0 |
COc1ccc(C=C2N=C(NN)N=C2Cl)cc1 | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)COC)c12)OC(C)C(C)C3=O | 1 |
COC1C=CC=CC=CCC(OC(=O)C(C)NC(=O)C2CCCCC2)C(C)C(O)C(C)=CCCc2c(O)c(cc3c2SCC(=O)N3)NC(=O)C1 | 0 |
CCOc1cc2c(cc1O)C=CC1C2CCC2(C)C(O)CCC12 | 0 |
COC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1 | 0 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(O)(C(C)=O)CCC76O)C5)OC4C)CC3OC)CC2OC)OC(C)C1O | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)C=Cc6ccccc6)C6(C)C(O)(C(C)=O)CCC76O)C5)OC4C)CC3OC)CC2OC)OC(C)C1O | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)C=C(C)C(C)C)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(O)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O | 0 |
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)C=Cc6ccccc6)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O | 0 |
COc1cc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc(OC)c1OC | 0 |
COc1cc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc(OC)c1OC | 0 |
C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 | 0 |
C=C(C)C(O)C(OCC)c1c(OC)ccc2ccc(=O)oc12 | 0 |
C=C(C)C(OC(C)=O)C(OCC)c1c(OC)ccc2ccc(=O)oc12 | 0 |
C=C(C)C(OC(C)=O)C(OC(C)=O)c1c(OC)ccc2ccc(=O)oc12 | 0 |
NCCCCC(N)C(=O)NCCNc1ccc(NCCNC(=O)C(N)CCCCN)c2c1C(=O)c1ccccc1C2=O | 0 |
CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(NCCNC(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)c2c1C(=O)c1ccccc1C2=O | 0 |
CSCCC(N)C(=O)NCCNc1ccc(NCCNC(=O)C(N)CCSC)c2c1C(=O)c1ccccc1C2=O | 0 |
CSCCC(NC(=O)OC(C)(C)C)C(=O)NCCNc1ccc(NCCNC(=O)C(CCSC)NC(=O)OC(C)(C)C)c2c1C(=O)c1ccccc1C2=O | 0 |
O=C1c2ccccc2C(=O)c2c(NCCNC(=O)C3CCCN3)ccc(NCCNC(=O)C3CCCN3)c21 | 0 |
CC(C)(C)OC(=O)N1CCCC1C(=O)NCCNc1ccc(NCCNC(=O)C2CCCN2C(=O)OC(C)(C)C)c2c1C(=O)c1ccccc1C2=O | 0 |
CC(C)(C)c1ccc2c(c1)OCc1n[nH]c(n1)COc1cc(C(C)(C)C)ccc1OCCOCCO2 | 0 |
Cl.OCC1CCCCN1Cc1nc2cc(Cl)ccc2[nH]1 | 0 |
CCOC(=O)CN1C(=O)c2c(c(C)n(-c3ccccc3)c2C)C1=O | 0 |
CCN1CCC(CNC(=O)c2ccc(N)cc2)N1CC | 0 |
CC12OCC(c3ccccc3)N1C(=O)C1C2CC12SCCS2 | 0 |
CC(C)OC(=O)c1ccc(CCC2=CC(=O)C=CC2=O)cc1 | 0 |
CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccccc2)C1 | 0 |
COc1cc(C(=O)OC2CC(C)=CCC3(C)CCC(O)(C(C)C)C23)ccc1O | 0 |
CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)C(=O)C(O)C3(C)CCC12C | 0 |
CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 | 0 |
CCCCCCCCCC(=O)CC(=O)c1c(O)cc(O)cc1O | 0 |
CCCCCCCCCC(O)CC(=O)c1c(O)cccc1O | 0 |
CCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1 | 0 |
O=C(CCCCCCCCCCc1ccccc1)C1=C(O)CCC(O)C1=O | 0 |
CCCCCCCCC#CCCCCCCC(F)C(=O)O | 0 |
CCC#CCCCCCCCCC(F)C(=O)O | 0 |
CCCCCCCCC=CCCCCCCC(F)C(=O)O | 1 |
O=C(OCc1ccccc1)C1OC1C(=O)OCc1ccccc1 | 0 |
CCOC(=O)C1CC2OC2CC1C | 0 |
COc1ccc(C=C(Cl)Cl)cc1OC | 0 |
CC(=O)NC(C)c1ccc(N=NN2CCCC2)cc1 | 0 |
CC(=NO)c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 | 0 |
CC(=O)Oc1c(Cl)cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC(C)=O)c(C(=O)OCc3ccccc3)c2)cc1C(=O)OCc1ccccc1 | 0 |
CCOC(=O)Oc1c(Cl)cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC(=O)OCC)c(C(=O)OCC)c2)cc1C(=O)OCC | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)OCc6ccccc6)c5)c5cc(Cl)c(O)c(C(=O)OCc6ccccc6)c5)CCC4(C)C3CCC12C | 0 |
CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O | 0 |
CS(=O)(=O)N1CC(CCl)c2ccc(SSc3ccc4c(c3)N(S(C)(=O)=O)CC4CCl)cc21 | 0 |
CS(=O)(=O)N1CC(CCl)c2ccc(S)cc21 | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-].N | 1 |
COc1ccc(C=O)cc1Oc1ccc(CC2c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)C5=O)CCN2C)cc1.Cl | 0 |
Cc1ccc(C=CC(=O)c2c([O-])on[n+]2-c2ccccc2)cc1 | 0 |
O=C(C=Cc1ccc(C(F)(F)F)cc1)c1c([O-])on[n+]1-c1ccccc1 | 0 |
COc1cc(C=CC(=O)c2c([O-])on[n+]2-c2ccccc2)ccc1O | 0 |
CCCC1=C(OC)C(=O)c2c(C)cc(Cl)nc2C1=O | 0 |
COc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)c(C)c1OC | 0 |
COc1c(C)c2nc3ccccc3nc2c2c(O)ccnc12 | 0 |
CCOc1ccnc2c(OC)c(C)c3nc4ccccc4nc3c12 | 0 |
N#Cc1c(S)nc2c(c1C=Cc1ccccc1)CCCCC2 | 1 |
COc1cc(C)c(C=CC(=O)N2C(=O)OCC2c2ccccc2)c(C)c1 | 0 |
CC=CC(=O)N1C(=O)OCC1c1ccccc1 | 0 |
O=c1ccn(C2OC(COC3CCCCO3)C(OC3CCCCO3)C2OC2CCCCO2)c(=O)n1-c1ccccc1 | 0 |
O=c1ccn(-c2ccccn2)c(=O)n1-c1ccccn1 | 0 |
CCc1ccc2c(c1)C(=O)[OH+][Cu-3]13Oc4ccc(CC)cc4C(=O)[OH+][Cu-3](O2)(Oc2ccc(CC)cc2C(=O)[OH+]1)[OH+]C(=O)c1cc(CC)ccc1O3 | 0 |
CCN1C(=CC#CC(C)=Cc2sc3ccc(Cl)cc3[n+]2CC)Sc2ccc(Cl)cc21.[I-] | 0 |
CC(C)(C)C(=O)C(C#N)C(=O)C(C)(C)C | 0 |
CC(=O)C(C(=O)C(C)(C)C)C(=O)C(C)(C)C | 0 |
CC(C)(C)C(=O)C(CC(=O)c1ccccc1)C(=O)C(C)(C)C | 0 |
CC(C)(C)C(=O)C=C(OB(F)F)C(C)(C)C | 0 |
CC(C)(C)C(=O)C(N)C(=O)C(C)(C)C | 0 |
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