smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cc(COC(=O)NC(Cc2cccs2)C(=O)O)c([N+](=O)[O-])cc1OC | 0 |
COc1cc(COC(=O)NC(C(=O)O)C(C)(C)C)c([N+](=O)[O-])cc1OC | 0 |
COc1cc(COC(=O)N2CC=CC2C(=O)O)c([N+](=O)[O-])cc1OC | 0 |
COc1cc(COC(=O)N(CC(=O)O)c2ccccc2)c([N+](=O)[O-])cc1OC | 0 |
COC(=O)C(Cc1ccccc1)NNC(=O)OC(C)(C)C | 0 |
CC(C)(C)OC(=O)NCC(O)CNC(=O)OC(C)(C)C | 0 |
CC(C)(C)OC(=O)NCC(C#N)CNC(=O)OC(C)(C)C | 0 |
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)C(N)=O | 0 |
NCCCNc1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-] | 0 |
Cc1cc2c(ccc[n+]2[O-])[n+]([O-])c1 | 0 |
COc1cc(O)cc(O)c1C(=O)CC(Cl)(Cl)Cl | 0 |
COC1OC(C)C(=NO)C2OC(C)(C)OC12 | 0 |
COC1OC(C)C(NC(=O)OCC(Cl)(Cl)Cl)C2OC(C)(C)OC12 | 0 |
C=C1OC2OC(C)C(NC(=O)OCC(Cl)(Cl)Cl)C(OC(C)=O)C2O1 | 0 |
CC1(C)OCC(C(=N)OCc2ccccc2)O1 | 0 |
COC(=O)NC(C(=O)O)C(C)O[Si](C)(C)C(C)(C)C | 0 |
CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O | 0 |
CC(OC(C)(C)C)C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O | 0 |
CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | 0 |
C1CCC(NC2CCCCC2)CC1.CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)O | 0 |
C1CCC(NC2CCCCC2)CC1.CC(OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)O | 0 |
COC(=O)NC(C(=O)NC(OCc1ccccc1)C1COC(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C | 0 |
CSCCCNC(=O)C(CSC)NC(=O)c1csc(CCNC(=O)C(NSc2ccccc2[N+](=O)[O-])C(C)O)n1 | 0 |
CSCCCNC(=O)c1csc(C(CSC)NC(=O)CCNC(=O)C(NC(=O)OCC(Br)(Br)Br)C(C)O)n1 | 0 |
CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1 | 0 |
CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O | 0 |
CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1 | 0 |
CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1 | 0 |
CSCCCNC(=O)c1csc(-c2c[s+]c(CCN)[nH]2)n1.Cl | 0 |
COC(=O)CC1CCC(c2ccn(S(=O)(=O)c3ccccc3)c2)=NO1 | 0 |
COc1ccc2c(c1)CCC(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O | 0 |
CC12CCC(=O)N1c1cnccc1N2 | 0 |
O=C1CCC2(c3ccccc3)Nc3ccncc3N12 | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3ccncc3N12 | 0 |
CC12CCC(=O)N1c1cncnc1N2 | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3ncncc3N12 | 0 |
O=C1CCC2(c3ccc(F)cc3)Nc3ncncc3N12 | 0 |
COC(=NN=Cc1ccccc1F)c1ccncc1 | 0 |
COC(=NN=Cc1cccc(Cl)c1)c1ccncc1 | 0 |
COC(=NN=Cc1ccc(Cl)cc1)c1ccncc1 | 0 |
COC(=NN=Cc1cccc(C(F)(F)F)c1)c1ccncc1 | 0 |
COC(=NN=Cc1ccc(C(F)(F)F)cc1)c1ccncc1 | 0 |
COC(=NN=Cc1ccc(Cl)cc1Cl)c1ccncc1 | 0 |
COC(=NN=Cc1ccc(Cl)c(Cl)c1)c1ccncc1 | 0 |
COC(=NN=Cc1ccc(OC)cc1OC)c1ccncc1 | 0 |
COC(=NN=Cc1cc(OC)ccc1OC)c1ccncc1 | 0 |
COC(=NN=Cc1ccc(OC)c(OC)c1)c1ccncc1 | 0 |
CC(=NNC(=O)c1ccncc1)c1ccccc1F | 0 |
CC(=NNC(=O)c1ccncc1)c1cccc(F)c1 | 0 |
CC(=NNC(=O)c1ccncc1)c1cccc(C(F)(F)F)c1 | 0 |
COc1ccc(C(C)=NNC(=O)c2ccncc2)c(OC)c1 | 0 |
COc1ccc(C(C)=NNC(=O)c2ccncc2)cc1OC | 0 |
CC(=NNC(=O)c1ccncc1)c1ccc(F)cc1 | 0 |
Nc1ncnc2c1ncn2C1C(O)C(CO)C1CO | 0 |
Nc1ncnc2c1ncn2C1C(=O)C(CO)C1CO | 0 |
N=c1[nH]c2c3nc(Nc4ccccc4)sc3nc(=O)n2c2sc(Nc3ccccc3)nc12 | 0 |
N=c1[nH]c2c3nc(Nc4ccccc4)sc3nc(=S)n2c2sc(Nc3ccccc3)nc12 | 0 |
COCc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O | 0 |
COCc1cn(C2CCC(CO)O2)c(=O)[nH]c1=N | 0 |
COCc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=N | 0 |
N=c1ccn(C2CSC(CO)CO2)c(=O)[nH]1 | 0 |
Cc1ncc([N+](=O)[O-])n1CCNS(=O)(=O)CCCn1ccnc1[N+](=O)[O-] | 0 |
Cc1ncc([N+](=O)[O-])n1CCNS(=O)(=O)CCCn1ncnc1[N+](=O)[O-] | 0 |
Cc1ncc([N+](=O)[O-])n1CCN(C)C(=O)CCCn1ccnc1[N+](=O)[O-] | 0 |
O=C(CCn1ccnc1[N+](=O)[O-])NCCCn1ccnc1[N+](=O)[O-] | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1c1ccoc1.Cl | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1C1=CC(OC)OC1OC.Cl | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1C(O)CO.Cl | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1C1COC(C)(C)O1.Cl | 0 |
COC(=O)C1(C(=O)OC)C2=Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1c1ccoc1.Cl | 0 |
CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC6CCCCC67)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32.COS(=O)(=O)O | 0 |
COc1c(O)c(C=O)c2c(O)c(-c3c(C)cc4c(C(C)C)c(OC)c(O)c(C=O)c4c3O)c(C)cc2c1C(C)C | 0 |
Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[NaH] | 1 |
Cl.Cn1cc(N)cc1C(=O)Nc1cc(C(=O)Nc2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)c1.[NaH] | 1 |
Cn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.[NaH] | 0 |
Cl.Cn1cc(N)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.[NaH] | 0 |
Cn1cc([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)n(C)c1.[NaH] | 0 |
Cl.Cn1cc(N)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)n(C)c1.[NaH] | 1 |
Cc1cn(C2C=CCCC2O)c(=O)[nH]c1=O | 0 |
CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)COC.[I-] | 0 |
Cn1c(=O)c2nc(N3CCCCC3)cnc2n(C)c1=O | 0 |
Cn1c(=O)c2nc(N3CCOCC3)cnc2n(C)c1=O | 0 |
Cn1c(=O)c2nc(NCCO)cnc2n(C)c1=O | 0 |
CCNc1cnc2c(n1)c(=O)n(C)c(=O)n2C | 0 |
COC(=O)C1=COC2OC3C(=Cc4ccc(O)c(OC)c4)C(=O)OC34C=CC1C24 | 0 |
C=CCOC(C)n1c(C)cc(=O)n(C(C)OCC=C)c1=O | 0 |
[O-]c1c2c(nn1-c1ccc(F)cc1)c1ccccc1c[n+]2Cc1ccccc1 | 0 |
CC(=O)OC1C(C)OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccccc2)C1OC(=O)C=Cc1ccccc1 | 0 |
COc1ccc(N2C(=O)C3c4c(c5ccccc5n4C)C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)c3c(c4[nH]c5ccc(OC)cc5c4c4ccc(C(C)(C)C)cc34)C2=O)cc1 | 0 |
CCn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(-c3ccccn3)c21 | 0 |
CC1=CC(=O)c2ccc3c4ccccc4n(C)c3c2C1=O | 0 |
Cn1c2ccccc2c2ccc3c(c21)C(=O)C(c1ccccc1)=CC3=O | 0 |
c1ccc(SCCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1 | 0 |
CCCCCCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCCCCCC | 0 |
CCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCC | 0 |
Cc1ccc(S(=O)(=O)[O-])cc1.O[Ru+2]123(O)(O)(O)C4=C1CCC2=C3CC4 | 0 |
O=S([O-])(O)=[OH+].O[Ru+2]12345(O)(O)C6=C1C2=C3C4=C65 | 0 |
CC(=NNC(=S)NNC(=S)N(C)c1ccccc1)c1ccccn1 | 0 |
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