smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1CCSc2nc(-c3ccc4c(c3)OCO4)nn21 | 0 |
CCOC(=O)c1sc2nc1CSc1sc(=S)sc1SCc1nc(sc1C(=O)OCC)-c1nc(c(C(=O)OCC)s1)CSc1sc(=S)sc1SCc1nc-2sc1C(=O)OCC | 0 |
CCN(CC)CC.O=P(O)(OCCc1ccccc1)Oc1ccccc1O | 0 |
CCOP(=O)(OCC)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)P(=O)(OCC)OCC | 0 |
CC(C)(C)c1cc(C(P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O | 0 |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1coc2ccccc2c1=O | 0 |
c1ccc(C2=NOC(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Fc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | 0 |
Clc1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Brc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | 0 |
O=[N+]([O-])c1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Cc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | 0 |
FC(F)(F)c1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
COc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | 0 |
N#Cc1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
CN(C)c1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Clc1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1Cl | 0 |
Clc1ccc(C=NC23CC4CC(CC(C4)C2)C3)c(Cl)c1 | 0 |
Clc1cccc(Cl)c1C=NC12CC3CC(CC(C3)C1)C2 | 0 |
Clc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1Cl | 0 |
Clc1cc(Cl)cc(C=NC23CC4CC(CC(C4)C2)C3)c1 | 0 |
Fc1ccc(F)c(C=NC23CC4CC(CC(C4)C2)C3)c1 | 0 |
O=[N+]([O-])c1ccc(Cl)c(C=NC23CC4CC(CC(C4)C2)C3)c1 | 0 |
Clc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1Cl | 0 |
Clc1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c(Cl)c1 | 0 |
Clc1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1Cl | 0 |
Clc1cc(Cl)cc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | 0 |
O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(N=Nc4cc(S(=O)(=O)O)c5cccnc5c4O)cc3S(=O)(=O)O)cc2)cc1)c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH] | 1 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccc(N=Nc4cc(S(=O)(=O)O)c5cccnc5c4O)cc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1.[NaH] | 1 |
OCC12CCC(n3cnc4c(O)ncnc43)C1C2 | 0 |
O=c1ccn(C2CCC3(CO)CC23)c(=O)[nH]1 | 0 |
N=c1ccn(C2CCC3(CO)CC23)c(=O)[nH]1 | 0 |
Cc1cn(C2CCC3(CO)CC23)c(=O)[nH]c1=O | 0 |
COc1ccc(OC)c(C(Cc2ccnc3ccccc23)Cc2ccnc3ccccc23)c1 | 0 |
O=c1[nH]c(=Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=Cc1ccc2c(c1)OCO2 | 0 |
COc1ccccc1C=Cc1nc2ccccc2o1 | 0 |
c1ccc2c(c1)N=c1cc3c(cc1N2)=NC12CCCCC1CC1=C(CCCC1)N32 | 0 |
O=C1C=C2C(=NC34CCCCC3C(c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 | 1 |
c1ccc(C2C3=C(c4ccccc4CC3)N3c4cc5c(cc4=NC34CCCCC24)Nc2ccccc2N=5)cc1 | 0 |
CCC(C)(C)c1cc2c(O)c(c1)C1(CC(C)(C)c3ccc(O)c1c3)SS2 | 0 |
C=CC1(O[Si](C)(C)C)CC2(C(=O)OCC)C(O)C(=O)N3CCc4cc(OC)c(OC)cc4C312 | 0 |
CCOC(=O)C12CC(C=COC)(O[Si](C)(C)C)C13c1cc(OC)c(OC)cc1CCN3C(=O)C2=O | 0 |
CCOC(=O)C12CC(C=COC)(O[Si](C)(C)C)C13c1cc(OC)c(OC)cc1CCN3C(=O)C2O | 0 |
O=C(O)CNC(=O)C(CSC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.[NaH] | 0 |
COC(=O)CNC(=O)C(CSC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC | 0 |
CC=CC=C1C=Cc2c(C(=O)OC)coc(=O)c21 | 0 |
Cl.NC1CC(=O)c2c(Br)sc(Br)c21 | 0 |
O=C1CC(NC(=O)C(F)(F)F)c2c(Br)sc(N3CCOCC3)c21 | 0 |
O=C1CC(NC(=O)C(F)(F)F)c2c(Br)sc(N3CCNCC3)c21 | 0 |
O=C1CC(NC(=O)C(F)(F)F)c2c1csc2Br | 0 |
Cl.NC1CC(=O)c2c(Cl)sc(Cl)c21 | 0 |
Cl.NC1c2c(Cl)sc(Cl)c2C(=O)C1O | 0 |
CC(C)C(NC(=O)Oc1ccccc1)C(=O)NC1c2c(Br)sc(Br)c2C(=O)C1O | 0 |
O=C1CC(NC(=O)C(F)(F)F)c2c(Br)sc(N3CCC(c4ccccc4)CC3)c21 | 0 |
O=C1c2c(Br)sc(Br)c2C(NC(=O)C(F)(F)F)C1Br | 0 |
Cl.NC1c2c(Br)sc(N3CCCC3)c2C(=O)C1O | 0 |
O=C(NC1CC(=NO)c2c(Br)sc(Br)c21)C(F)(F)F | 0 |
O=C1c2c(Br)sc(Br)c2C(NC(=O)C(F)(F)F)C1O | 0 |
Cl.O=C(NCCCN1CCCCCC1)C(c1ccccc1)C1CCCCC1 | 0 |
O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(OCCN1CCCCCC1)C(c1ccsc1)C1CCCCC1 | 0 |
CCC1(C)C=Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1 | 0 |
CCC1(C)C=Cc2c(cc(OC)c3c(=O)c4ccccc4n(C)c23)O1 | 0 |
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C=CC1(CCCCC1)O3 | 0 |
COc1cc2c(c3c1c(=O)c1ccccc1n3C)C=CC1(CCCCC1)O2 | 0 |
COc1cc(OC)c2c(=O)c3ccccc3n3c(C(C)O)cc1c23 | 0 |
Cc1cccc2[nH]c3cc(O)cc(O)c3c(=O)c12 | 0 |
Cc1cccc2c(=O)c3c(O)cc(O)cc3[nH]c12 | 0 |
COc1cc(O)c2c(=O)c3c(C)cccc3n(C)c2c1 | 0 |
COc1cc(O)c2c(=O)c3cccc(C)c3[nH]c2c1 | 0 |
Cc1cccc2[nH]c3c(c(O)cc4[nH]c5cccc(C)c5c(=O)c43)c(=O)c12 | 0 |
COc1c(C)c2c(c(=O)c3c(C)cccc3n2C)c2c1c(=O)c1c(C)cccc1n2C | 0 |
Cc1cccc2c1c(=O)c1c(O)c3c(cc1n2C)OC(C)(C)C=C3 | 0 |
Cc1ccc2c(=O)c3c(O)c4c(cc3n(C)c2c1)OC(C)(C)C=C4 | 0 |
C#CCn1c(=O)c2ccccc2n(CC#C)c1=O | 0 |
C#CCn1c(=O)c2cc(OC)c(OC)cc2n(CC#C)c1=O | 0 |
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(O)nc(OC)nc2N1 | 0 |
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(nc(OC)n(C)c2=O)N1 | 0 |
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(O)nc(SC)nc2N1 | 0 |
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(nc(SC)n(C)c2=O)N1 | 0 |
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(O)nc(N)nc2N1 | 0 |
CC(=O)OC1COC(Nc2[nH]c(=N)n(C)c(=O)c2N=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCCCNc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=O)c(=O)n1C | 0 |
CC(=O)OC1COC(Nc2nc(NCc3ccccc3)n(C)c(=O)c2N=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(Nc1nc(N)c(N=O)c(=O)n1C)C(=O)O.[KH] | 0 |
COc1nc(N)c(N=O)c(OCc2ccccc2)n1 | 0 |
Cn1cnc(N)c(N=O)c1=O | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(P(=O)(O)O)c5cc(P(=O)(O)O)ccc45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(P(=O)(O)O)c3cc(P(=O)(O)O)ccc23)n(C)c1.[NaH] | 1 |
COC1CCC(OS(C)(=O)=O)C(C)O1 | 0 |
COC1CCC(C(C)O)OO1 | 0 |
[O-][n+]1cc(SCc2ccccc2)ncc1SCc1ccccc1 | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCO)c2c1 | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCC(=O)O)c2c1 | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCN(C)C)c2c1 | 0 |
CCN(CC)CCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c12 | 0 |
NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(O)(C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(F)c(O)c(C(=O)O)c5)c5cc(F)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 1 |
C[n+]1c(C=Cc2ccc3c(c2)OCO3)ccc2ccccc21.[I-] | 0 |
COc1ccc(C=Cc2sc3ccccc3[n+]2CCCCI)cc1OC.[I-] | 0 |
COc1cc(C=Cc2sc3ccccc3[n+]2C)ccc1N(C)C.[I-] | 0 |
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