smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
c1c[nH]c(C23C4C5C6C4C2C6C53)n1 | 0 |
c1ncc(C23C4C5C6C4C2C6C53)[nH]1 | 0 |
c1ncn(C23C4C5C6C4C2C6C53)n1 | 0 |
c1nncn1C12C3C4C5C3C1C5C42 | 0 |
c1cnn(C23C4C5C6C4C2C6C53)c1 | 0 |
c1n[nH]cc1C12C3C4C5C3C1C5C42 | 0 |
COc1ccc(C2(O)C(S(=O)(=O)c3ccc(C)cc3)=Cc3ccc(OC)cc32)cc1 | 0 |
Cc1ccc(S(=O)(=O)C2=Cc3ccc(C(F)(F)F)cc3C2(O)c2cccc(C(F)(F)F)c2)cc1 | 0 |
Cc1ccc(S(=O)(=O)C2=Cc3ccccc3C2(O)c2ccccc2)cc1 | 0 |
CC(C)NCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1-c1ccccc1.Cl | 0 |
Nc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1C=O | 0 |
OCCCNCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 | 0 |
C=CCc1c(C(O)CNC(C)C)ccc(OC)c1OCc1ccccc1.CC(=O)O | 0 |
OCCCN(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 | 0 |
CC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)O | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC1CCCC1C(=O)OCc1ccccc1 | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC1CCCC1C(=O)O | 0 |
CC(OC(C)(C)C)C1NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCC2NC(=O)C(Cc2ccccc2)NC1=O | 0 |
CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCC2NC(=O)C(Cc2ccccc2)NC1=O.O=C(O)C(F)(F)F | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)NC1CCCC1C(=O)OCc1ccccc1 | 0 |
CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCC1NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(N)=O | 0 |
CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCC1NC(=O)C(N)Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC1CCC(C(=O)O)C1 | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(NC(=O)C(Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)C1)C(N)=O | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(NC(=O)C(N)Cc2ccc(O)cc2)C1)C(N)=O.Cl | 0 |
COC(=O)C1(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(C)OC(C)(C)C)CCCC1 | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC1(C(=O)O)CCCC1 | 0 |
CC(OC(C)(C)C)C1NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2(CCCC2)NC(=O)C(Cc2ccccc2)NC1=O | 0 |
NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)C(F)(F)F | 0 |
NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
CC(OC(C)(C)C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C)C(C)OC(C)(C)C)C(=O)NC(COC(C)(C)C)C(=O)NC(CSC(C)(C)C)C(=O)OC(C)(C)C | 1 |
CC(C)CC1C(=O)NCCC(NC(=O)C(Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)NC1=O | 0 |
CC(C)CC1C(=O)NCCC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)NC1=O.O=C(O)C(F)(F)F | 0 |
CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)OCc2ccccc2)CCNC1=O | 0 |
COC(=O)C1CC1NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCCC1C(=O)OCc1ccccc1 | 0 |
COC(=O)C(C)(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccccc1 | 0 |
COC(=O)C(NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C1CCCCC1 | 0 |
CC(C)(C)COC(=O)C(C)(C)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc(Cl)cc3)s2)cc1 | 0 |
S=c1sc2c(s1)SCCS2 | 0 |
CC(NNC(=O)c1ccncc1)c1ccccc1 | 0 |
CC(NNC(=O)c1ccncc1)c1cccc(C(F)(F)F)c1 | 0 |
CC(NNC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1 | 0 |
CC(NNC(=O)c1ccncc1)c1ccc(Cl)cc1Cl | 0 |
COc1ccc(C(C)NNC(=O)c2ccncc2)cc1F | 0 |
COc1ccc(C(C)NNC(=O)c2ccncc2)c(OC)c1 | 0 |
COc1ccc(C(C)NNC(=O)c2ccncc2)cc1OC | 0 |
C[N+](C)(O)CCNC(=O)c1cccc2cc3ccccc3nc12.Cl.[Cl-] | 0 |
CNC(=O)OCc1cc(C(=O)NCCCNCCCNC(=O)c2ccc([N+](=O)[O-])c(COC(=O)NC)c2)ccc1[N+](=O)[O-].Cl | 0 |
CC(C)(CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)[N+](C)(C)[O-].Cl | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cnc[nH]1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1[nH]cnc1C | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cnc(C)[nH]1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cccn1N(C)C | 1 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(-c2ccc(F)cc2F)o1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cnc(-c2ccccc2)[nH]1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ncc[nH]1 | 0 |
N#CC=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 | 0 |
CCOC(=O)C(C#N)=Cc1ccc(SCc2ccco2)c([N+](=O)[O-])c1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1coc2cc(C)cc(C)c2c1=O | 0 |
CCOC(=O)C(C#N)=Cc1coc2cc(C)cc(C)c2c1=O | 0 |
C=CC1ON(C)CCc2cc(OC)c(OC)cc21 | 0 |
C=CC1ON(Cc2ccccc2)CCc2cc(OC)c(OC)cc21 | 0 |
C=C(c1ccccc1)C1ON(C)CCc2cc(OC)c(OC)cc21 | 0 |
COc1cc2c(cc1OC)C(C1CC1)ON(C)CC2 | 1 |
COc1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1OC | 0 |
COc1cc(Nc2nc3ccccc3nc2C(=O)O)cc(OC)c1OC | 0 |
O=C(O)c1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1 | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1)C(=O)OCC | 0 |
CCOC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(OC)c(OC)c1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1cc(OC)c(OC)c(OC)c1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(Cl)c(Cl)c1 | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(OC)c(OC)c1 | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1cc(OC)c(OC)c(OC)c1 | 0 |
CCOC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)OCC)cc1 | 0 |
COc1ccc2nc(-c3ccccc3)c(O)nc2c1 | 0 |
Oc1nc2ccc(C(F)(F)F)cc2nc1-c1ccccc1 | 0 |
CC1(CF)SCc2nc3ccccc3n21 | 0 |
FC(F)(F)C1(c2ccccc2)SCc2nc3ccccc3n21 | 1 |
O=C1OC2=CC(=Cc3ccccc3)C(=O)c3cccc1c32 | 0 |
O=C1OC2=CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)c3cccc1c32 | 0 |
O=C1OC2=CC(=Cc3ccccn3)C(=O)c3cccc1c32 | 0 |
O=C1Oc2cc3c(c4cccc1c24)OC(c1ccccc1)C(c1ccccc1)C3c1ccc(Cl)cc1 | 0 |
O=c1c2c3c(sc2nc2n1N=C(c1ccc(Br)cc1)CS2)CCCC3 | 0 |
COC(=O)c1c([N+](=O)[O-])ncn1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
O=C1OC2(C(F)(F)F)Oc3ccccc3CN2C12CCCCC2 | 0 |
Cc1ccc(CC[PH](=O)CCc2ccc(C)nc2)cn1 | 0 |
Clc1cccc(-c2nc3cccc4c3n2Cc2ncccc2-4)c1 | 0 |
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)OC1(C)OC(=O)c2ccc(C(F)(F)F)cc2O1 | 0 |
CCOC(=N)n1c(=O)n(C2=NCCN2)c2ccccc21 | 0 |
NC(CCC(=O)NC(Cc1ccccc1)C(=O)NCP(=O)(O)O)C(=O)O | 0 |
NC(CCC(=O)NCP(=O)(O)O)C(=O)O | 0 |
Cc1cccc(N(CCC#N)S(=O)(=O)c2ccccc2)c1 | 0 |
Cc1cc(N)ccc1C=O | 0 |
CC(C1CCC2(C)C3CCC4C(=CC3=CCC12C)CCC(N(C)C)C4(C)C)N(C)C | 0 |
O=CCc1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O | 0 |
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