smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(S(=O)(=O)N2CCc3cc(O)c([N+](=O)[O-])cc32)cc1 | CI | 0 |
CC1(CC(=O)OC(C#C[Si](C)(C)C)Cc2ccccc2)OCCO1 | CI | 0 |
CC(=O)Oc1cc2c(n(C)c1=O)-c1ccccc1C2 | CI | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)C[N+]12CCN(CC1)CC2.[Br-] | CI | 0 |
Cc1cc2c(c(=O)n1C)SCC2 | CI | 0 |
O=C1CCCN1C(=O)CS(=O)(=O)c1ccccc1 | CI | 0 |
O=C1Nc2ccccc2C1S(=O)(=O)c1ccccc1 | CI | 0 |
N#Cc1c(-c2ccc(Cl)cc2Cl)nc2[nH][nH]c(=S)n2c1=O | CI | 0 |
CCn1nc2c3c(ncn3C(C)(C)O2)c1=O | CI | 0 |
N=c1[nH]onc1-c1noc(-c2no[nH]c2=N)[n+]1[O-] | CI | 0 |
Cc1ccccc1N=Nc1ccc(NN=C2CCCNC2=O)c(C)c1 | CI | 0 |
N=c1[nH]onc1-c1no[n+]([O-])c1-c1no[nH]c1=N | CI | 0 |
c1ccc2nc3nc4c(nc3nc2c1)NON4 | CI | 0 |
CN(C)c1nc2no[nH]c-2nc1=Nc1ccccc1 | CI | 0 |
c1ccc2c(c1)[nH]c1nc3cc(-c4ccc5nc6c(nc5c4)[nH]c4ccccc46)ccc3nc12 | CI | 0 |
O=P1(Oc2ccc(Cl)cc2)OCCS1 | CI | 0 |
CC=C1CC(C(=O)OCC)CCCCCCC1=O | CI | 0 |
CC=C1CC(C(=O)OCC)CCCCCCCCCCC1=O | CI | 0 |
Cc1cn(CC2=NC3CCCCC3N2)c(=O)[nH]c1=O.Cl | CI | 0 |
O=C(c1ccccc1)n1c(Cc2ccccc2)nc2cc(C34CC5CC(CC(C5)C3)C4)ccc21 | CI | 0 |
c1ccc(COc2nc3cc(C45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1 | CI | 0 |
CCOC(=O)c1sc2nc(SC)nc(N3CCCCC3)c2c1N | CI | 0 |
CN1CCN(c2ncc3c(n2)sc2c(=O)n(-c4ccccc4)cnc23)CC1 | CI | 0 |
O=c1c2sc3nc(NCCN4CCCCC4)ncc3c2ncn1-c1ccccc1 | CI | 0 |
CSc1ncc2c(n1)sc1c(=O)n(-c3ccccc3)cnc12 | CI | 0 |
CNc1nc(SC)nc2c1c(=N)[nH]n2C | CI | 0 |
O=c1c(=Cc2ccccn2)sc2nc3cc4c(cc3n12)OCCO4 | CI | 0 |
CSc1nc(Cl)c2c(n1)Sc1nc3cc4c(cc3n1C2O)OCO4 | CI | 0 |
CSc1nc(Cl)c2c(n1)Sc1nc3cc4c(cc3n1C2O)OCCO4 | CI | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3c1ccccc1Cl | CI | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3C1CC1 | CI | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3C | CI | 0 |
COCN1C(=O)C2CCCN2C(=O)c2cc(OC)c(Cc3ccccc3)cc21 | CI | 0 |
COc1cc2c(cc1OCc1ccccc1)NC(=O)C1CCCN1C2=O | CI | 0 |
CNc1cc(OCc2ccccc2)c(OC)cc1C(=O)N1CCCC1CO | CI | 0 |
COC(=O)c1ccc(CON=C(c2ccccc2)c2cccnc2)cc1 | CI | 0 |
COC(=O)c1ccc(CON=C(c2ccccc2)c2ccncc2)cc1 | CI | 0 |
COC(=O)c1ccc(CON=C(c2ccccc2)c2ccccn2)cc1 | CI | 0 |
Cc1cc(O)nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1 | CI | 0 |
Cc1cc2c(cc1C)[n+](=O)[c-](C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2[O-] | CI | 0 |
N#Cc1nc2ccccc2nc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | CI | 0 |
O=C(NC1=NCC(CN2CCN(c3ccccc3)CC2)O1)Nc1ccccc1 | CI | 0 |
O=C(Nc1ccccc1)N1CC(CN2CCN(c3ccccc3)CC2)OC1=O | CI | 0 |
N=C1OC(CN2CCN(c3ccccc3)CC2)CN1C(=O)Nc1ccccc1 | CI | 0 |
COc1ccc(C2NC3=C(CCCC3)C3(C#N)C(=O)NC(=N)C23C#N)cc1 | CI | 0 |
N#CC12C(=O)N3C(=NC(c4ccccc4)NC3c3ccccc3)C1(C#N)C(c1ccccc1)NC1=C2CCC1 | CI | 0 |
N#CC12C(=O)N3C(=NC(c4ccccc4)NC3c3ccccc3)C1(C#N)C(c1ccccc1)NC1=C2CCCC1 | CI | 0 |
CC1=C(C)C2(C#N)C(=O)N3C(=NC(c4ccco4)NC3c3ccco3)C2(C#N)C(c2ccco2)N1 | CI | 0 |
N#CC12C(=O)NC(=N)C1(C#N)C(c1ccco1)NC1=C2CCCC1 | CI | 0 |
COC1(OC)NC(=N)C2(C#N)C(c3ccccc3)NC3=C(CCC3)C12C#N | CI | 0 |
CC1=C(C)C2(C#N)C(=O)N3C(=NC(c4ccccc4)NC3c3ccccc3)C2(C#N)C(c2ccccc2)N1 | CI | 0 |
N#CC12C(=O)N3C(=NC(c4ccco4)NC3c3ccco3)C1(C#N)C(c1ccco1)NC1=C2CCCC1 | CI | 0 |
CCOC(=O)C1(C#N)C2(C#N)C(=N)NC(ON=C(C)C)(ON=C(C)C)C21C#N | CI | 0 |
N#CC(C#N)=C1C(=O)NC(N)=C1C#N | CI | 0 |
N#CC(C#N)=C1C(C#N)=C(N)NC12OCCO2 | CI | 0 |
Cc1nc2c3c(Cc4ccccc4)c(C)[nH]c3ncn2n1 | CI | 0 |
CCC1=NC(NN=Cc2ccco2)=NC1=Cc1ccco1 | CI | 0 |
CCC1=NC(NN=Cc2ccco2)=NC1=Cc1ccccc1O | CI | 0 |
CCC1=NC(NN=Cc2ccccc2O)=NC1=Cc1ccccc1O | CI | 0 |
O=C1c2ccccc2C(=O)N1CCCSCC(CO)SCCCN1C(=O)c2ccccc2C1=O | CI | 0 |
CN(C)CCCSCC(COc1nccc(-c2ccc(-c3ccc(-c4ccnc(OCC(CSCCCN(C)C)SCCCN(C)C)n4)s3)s2)n1)SCCCN(C)C | CM | 1 |
O=C1c2ccccc2C(=O)N1CCSCC(CO)SCCN1C(=O)c2ccccc2C1=O | CI | 0 |
COc1c(C(=O)CC2c3c(cc4oc(C)cc(=O)c4c3OC)OC(=N)C2c2nc3ccccc3[nH]2)c(O)c(OC)c2occc12 | CA | 1 |
CC(C)(C)C1=NC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O1 | CI | 0 |
CCOC(=O)c1cc(C(=O)c2ccccc2)n2nc(-c3ccc(Cl)cc3)ccc12 | CI | 0 |
Cc1cc2n(C)cc(-c3ccnn3C)c(=O)n2n1 | CI | 0 |
Cn1ccc(-c2cn(C)c3ccnn3c2=O)n1 | CI | 0 |
CCCNC(=O)N1CC(CN2CCN(c3ccccc3)CC2)OC1=NC(=O)Nc1ccccc1 | CI | 0 |
O=C(N=C1OC(CN2CCOCC2)CN1C(=O)Nc1ccccc1)Nc1ccccc1 | CI | 0 |
c1ccc2sc(SSSc3nc4ccccc4s3)nc2c1 | CM | 1 |
CSc1nc(=O)c2nc(-c3cccs3)c(-c3cccs3)nc2n1C | CI | 0 |
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NN=C1C(=O)Nc2ccc(Br)cc21 | CM | 1 |
CC1(C)C2CC1C(C(O)C1c3cc(-c4ccccn4)ncc3C3CC1C3(C)C)c1cc(-c3ccccn3)ncc12 | CI | 0 |
Cc1cc(C)c(C2=NOC(c3ccccc3)(c3cc(=O)n(-c4ccccc4)s3)O2)c(C)c1 | CM | 1 |
CCOC(=O)C1=C2Nc3cccc4cccc(c34)N2C(=O)CC1c1ccccc1 | CI | 0 |
CCOC(=O)c1c(O)cn2c1[nH]c1cccc3cccc2c31 | CI | 0 |
O=C1C2CN3CN(c4ccccc4)N=C(c4ccccc4)C3(c3ccccc3)C2C(=O)N1c1ccccc1 | CI | 0 |
CCOC(=O)C1CCN2CN(c3ccc(OC)cc3)N=C(c3ccccc3)C12c1ccccc1 | CI | 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 | CI | 0 |
CC(C)=CC1CC(n2cc(C)c(=O)[nH]c2=O)ON1CCOS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
Cc1cn(C2CC3C(COC(CC[Se]c4ccccc4)N3O)O2)c(=O)[nH]c1=O | CM | 1 |
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 | CI | 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 | CI | 0 |
Cc1cn(C2CC([N+]([O-])=NNc3ccc([N+](=O)[O-])cc3)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1ccc(C2(O)CSC(=NC34CC5CC(CC(C5)C3)C4)N2C(P(=O)(O)O)P(=O)(O)O)cc1 | CI | 0 |
CC1=CSC(=NC23CC4CC(CC(C4)C2)C3)[NH+]1C(P(=O)([O-])O)P(=O)(O)O | CI | 0 |
Cc1csc(=NC(P(=O)(O)O)P(=O)(O)O)n1C.[NaH] | CI | 0 |
Cc1csc(=Nc2ccccc2)n1CCC(O)(P(=O)(O)O)P(=O)(O)O | CI | 0 |
O=C1CC(C(=O)N2CCCCC2)n2c(=O)n(-c3ccccc3)c(=O)n2C1 | CI | 0 |
CC1(C)COC(CCCCCNC2=NCCCCC2)=N1 | CI | 0 |
CC1(C)SC(CCCCCCCCCCCNC2=NCCCCCCCCCCC2)=NC1C(=O)O | CI | 0 |
N#Cc1c(C#N)c(SSc2c(C#N)c(C#N)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N | CI | 0 |
Fc1cc(-c2ncc(Cl)cc2Cl)c2cccccc1-2 | CI | 0 |
C1=NN2C(c3ccccc3)=NOC2C2C(c3ccccc3)=NOC12 | CI | 0 |
CC12ON=C(c3ccccc3)N1C=CN1C(c3ccccc3)=NOC12 | CI | 0 |
O=C1NC2ON=C(c3ccccc3)C2C2ON=C(c3ccccc3)N12 | CI | 0 |
CC12C=CC(C)(C3C(=O)C4C(C(=O)C31)C1(C)C=CC4(C)S1=O)S2=O | CM | 1 |
COC(=O)C1=C(C(=O)OC)C2OC1C1C2C2(C)C(C)=C(C)C1(C)S2=O | CI | 0 |
O=C(NC(CO)Cc1ccc(Oc2cc(CC(CO)NC(=O)OCc3ccccc3)ccc2OC(=O)OCc2ccccc2)cc1)OCc1ccccc1 | CI | 0 |
COc1ccc(CC2CN(C(=O)c3ccccc3)C(Cc3ccc(O)cc3)CN2C(=O)c2ccccc2)cc1Br | CI | 0 |
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