smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCC1(Cc2ccc(OC)c(OC)c2)CN(S(=O)(=O)c2ccc(C)cc2)CC1OC(C)=O | 0 |
COC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 | 1 |
COC(=O)c1cc(C(=CCC2OCCO2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 1 |
COC(=O)CCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(NC(=O)C=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 0 |
COC(=O)C12C(=O)C(C)C(=O)C1(C)C(C)=CC1C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC12C | 0 |
Nc1nc(N)nc(-c2cccs2)n1 | 0 |
CCC=CCC=CCC=CCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O.N | 0 |
O=C(O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 | 0 |
CCOC(=O)c1c(NC(=O)c2ccccc2)c(C#N)c2n1CCCCC2 | 0 |
CCOC(=O)c1c(NC(=O)OC)c(C#N)c2n1CCCCC2 | 0 |
CCNC(=S)Nc1c(C#N)c2n(c1C(=O)OCC)CCCCC2 | 0 |
CCCCNC(=O)Nc1c(C(N)=O)c2n(c1C(=O)OCC)CCCCC2 | 0 |
CCOC(=O)c1c(NC(=O)Nc2ccccc2)c(C(N)=O)c2n1CCCCC2 | 0 |
O=c1[nH]c(=O)c2c3n(cc2[nH]1)CCCCC3 | 0 |
Cc1nc2cn3c(c2c(=O)[nH]1)CCCCC3 | 0 |
N#Cc1c2n(c3c(=O)n(-c4ccccc4)c(=S)[nH]c13)CCCCC2 | 0 |
N=c1c2c3n(c4c(=O)n(-c5ccccc5)c(=S)n(c(=O)n1-c1ccccc1)c24)CCCCC3 | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N1CCCC1C(=O)NC(CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C(=O)NC(CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O)C(C)C | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)NC(C)C(=O)NC(CCC(=O)NCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O | 1 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N1CCCC1C(=O)NC(CCC(=O)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | 0 |
O=C1C=CC(=CC2SSC=CC23C=CC(=O)C3)C1 | 0 |
CC1=C(C(N)=O)C(c2ccncc2)C(C#N)C(=O)N1 | 0 |
CC1(O)Oc2ccc3ccccc3c2C=C1C(N)=O | 0 |
CN(C)c1ccc(C=NCC2CCCN3CCCCC23)cc1 | 0 |
Oc1ccc(C=NCC2CCCN3CCCCC23)cc1 | 0 |
O=[N+]([O-])c1ccc(O)c(C=NCC2CCCN3CCCCC23)c1 | 0 |
Oc1ccc(C=Nc2nccs2)c(O)c1 | 0 |
COC(=O)C(Cc1ccc(O)c(Br)c1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C | 0 |
COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C | 0 |
NC(=O)C1Cc2cc3c(cc21)OCO3 | 0 |
COC(=O)c1ccc(C(=O)NC(Cc2ccc(Oc3cc(CC(NC(=O)c4ccccc4C(=O)OC)C(=O)OC)ccc3OC)cc2)C(=O)OC)cc1 | 0 |
COc1ccc(CC(COS(=O)(=O)c2ccc(C)cc2)NS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
COc1ccc(CC2CN(C(=O)c3ccccc3)C(Cc3ccc(O)cc3)CN2C(=O)c2ccccc2)cc1Br | 0 |
O=C(NC(CO)Cc1ccc(Oc2cc(CC(CO)NC(=O)OCc3ccccc3)ccc2OC(=O)OCc2ccccc2)cc1)OCc1ccccc1 | 0 |
COC(=O)C(Cc1ccc(Oc2cc(CC(NC(=O)c3ccccc3)C(=O)OC)ccc2OC)cc1)NC(=O)c1ccccc1 | 0 |
C#CC(C)(C)C(C=NNC(=O)OC1CC(C)CCC1C(C)C)CCC(=O)OC | 0 |
COC(=O)C1=C(C(=O)OC)C2OC1C1C2C2(C)C(C)=C(C)C1(C)S2=O | 0 |
CC12C=CC(C)(C3C(=O)C4C(C(=O)C31)C1(C)C=CC4(C)S1=O)S2=O | 1 |
O=C1NC2ON=C(c3ccccc3)C2C2ON=C(c3ccccc3)N12 | 0 |
CC12ON=C(c3ccccc3)N1C=CN1C(c3ccccc3)=NOC12 | 0 |
C1=NN2C(c3ccccc3)=NOC2C2C(c3ccccc3)=NOC12 | 0 |
COC1OC(OCCC#N)C(OCCC#N)C(OCCC#N)C1OCCC#N | 0 |
Fc1cc(-c2ncc(Cl)cc2Cl)c2cccccc1-2 | 0 |
N#Cc1c(C#N)c(SSc2c(C#N)c(C#N)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N | 0 |
CCOC(=O)c1cn2c(n1)sc1cc(OC)ccc12 | 0 |
CCOC(=O)c1cn2c(n1)sc1cccc(C)c12 | 0 |
CC1(C)SC(CCCCCCCCCCCNC2=NCCCCCCCCCCC2)=NC1C(=O)O | 0 |
CC1(C)COC(CCCCCNC2=NCCCCC2)=N1 | 0 |
O=C1CC(C(=O)N2CCCCC2)n2c(=O)n(-c3ccccc3)c(=O)n2C1 | 0 |
Cc1csc(=Nc2ccccc2)n1CCC(O)(P(=O)(O)O)P(=O)(O)O | 0 |
N=C(N)NCCC(O)(P(=O)(O)O)P(=O)(O)O.[NaH] | 0 |
N=C(N)NC(P(=O)(O)O)P(=O)(O)O.[NaH] | 0 |
O=P(O)(O)C(N=C(Nc1ccccc1)Nc1ccccc1)P(=O)(O)O | 0 |
Cc1cc(C)nc(NC(P(=O)(O)O)P(=O)(O)O)n1.[NaH] | 0 |
Cc1cc(C)nc(NCCC(O)(P(=O)(O)O)P(=O)(O)O)n1.[NaH] | 0 |
C=CCn1c(-c2ccccc2)csc1=NC(P(=O)(O)O)P(=O)(O)O | 0 |
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)csc1=NC(P(=O)(O)O)P(=O)(O)O | 0 |
C=CCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)csc1=NC(P(=O)(O)O)P(=O)(O)O | 0 |
CCn1c(-c2ccccc2)csc1=NC(P(=O)(O)O)P(=O)(O)O | 0 |
CCn1c(-c2ccc(C)cc2)csc1=NC(P(=O)(O)O)P(=O)(O)O | 0 |
Cc1csc(=NC(P(=O)(O)O)P(=O)(O)O)n1C.[NaH] | 0 |
CC1=CSC(=NC23CC4CC(CC(C4)C2)C3)[NH+]1C(P(=O)([O-])O)P(=O)(O)O | 0 |
Cc1ccc(C2(O)CSC(=NC34CC5CC(CC(C5)C3)C4)N2C(P(=O)(O)O)P(=O)(O)O)cc1 | 0 |
O=P(O)(O)C(NCC(O)CN1CCOCC1)P(=O)(O)O | 0 |
CC(O)(P(=O)(O)O)P(=O)(O)OCC(O)CN1CCOCC1 | 0 |
O=c1ccn(C2OC(CN(O)CCC3C(O)C(CO)OC3n3ccc(=O)[nH]c3=O)C(O)C2O)c(=O)[nH]1 | 0 |
Cc1cn(C2CC([N+]([O-])=NNc3ccc([N+](=O)[O-])cc3)C(CO)O2)c(=O)[nH]c1=O | 0 |
CCCCCCCN(O)CC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O | 0 |
Cc1cn(C2CC(CC=[N+]([O-])CC3OC(n4cc(C)c(=O)[nH]c4=O)CC3O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12NC(C(N)=O)CS2=O | 0 |
Cc1nc(CC2C(CO[Si](C)(C)C(C)(C)C)OC(n3ccc(=O)[nH]c3=O)C2O[Si](C)(C)C(C)(C)C)no1 | 0 |
CCc1c(Cc2cc(C)cc(C)c2)n(COCCCO)c(=O)[nH]c1=O | 1 |
CCSC(CCCC1OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O)SCC | 0 |
Cc1cn(C2CC3C(COC(CC[Se]c4ccccc4)N3O)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(CCN(O)CC3OC(n4cc(C)c(=O)[nH]c4=O)CC3O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
CC(C)=CC1CC(n2cc(C)c(=O)[nH]c2=O)ON1CCOS(=O)(=O)c1ccc(C)cc1 | 0 |
CC(C)(C)[Si](C)(C)OCC1=C(CC#N)C(O[Si](C)(C)C(C)(C)C)C(n2ccc(=O)[nH]c2=O)O1 | 0 |
COc1ccc(OCc2nc3ccccc3[nH]2)cc1 | 0 |
CCOC(=O)C1CCN2CN(c3ccc(OC)cc3)N=C(c3ccccc3)C12c1ccccc1 | 0 |
O=C1C2CN3CN(c4ccccc4)N=C(c4ccccc4)C3(c3ccccc3)C2C(=O)N1c1ccccc1 | 0 |
CNC(=N)NN=C1C(=O)Nc2ccccc21 | 0 |
CC(=O)NC(=NN=C1C(=O)Nc2ccc(C)cc21)NC(C)=O | 0 |
CCOC(=O)c1c(O)cn2c1[nH]c1cccc3cccc2c31 | 0 |
CCOC(=O)C1=C2Nc3cccc4cccc(c34)N2C(=O)CC1c1ccccc1 | 0 |
Cc1cc(C)c(C2=NOC(c3ccccc3)(c3cc(=O)n(-c4ccccc4)s3)O2)c(C)c1 | 1 |
CC1(C)C2CC1C(C(O)C1c3cc(-c4ccccn4)ncc3C3CC1C3(C)C)c1cc(-c3ccccn3)ncc12 | 0 |
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NN=C1C(=O)Nc2ccc(Br)cc21 | 1 |
CSc1nc(=O)c2nc(-c3cccs3)c(-c3cccs3)nc2n1C | 0 |
c1ccc2sc(SSSc3nc4ccccc4s3)nc2c1 | 1 |
O=C(N=C1OC(CN2CCOCC2)CN1C(=O)Nc1ccccc1)Nc1ccccc1 | 0 |
CCCNC(=O)N1CC(CN2CCN(c3ccccc3)CC2)OC1=NC(=O)Nc1ccccc1 | 0 |
Cc1cn(C2CC(C)(CO)N(C)O2)c(=O)[nH]c1=O | 0 |
Cn1ccc(-c2cn(C)c3ccnn3c2=O)n1 | 0 |
Cc1cc2n(C)cc(-c3ccnn3C)c(=O)n2n1 | 0 |
CCOC(=O)c1cc(C(=O)c2ccccc2)n2nc(-c3ccc(Cl)cc3)ccc12 | 0 |
CCOC(=O)C(C#N)=Cc1ccc2c(-c3c(OCC)ccc4cc(C=C(C#N)C(=O)OCC)ccc34)c(OCC)ccc2c1 | 0 |
CN1CCN(c2cc3[nH]c(-c4ccc(Cl)cc4)nc3cc2F)CC1 | 0 |
Cc1ccc(-c2nc3cc(F)c(N4CCN(C)CC4)cc3[nH]2)cc1 | 0 |
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