smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)CC2OP2(=S)SCCS2)(c2ccccc2)c2ccc(OC)cc2)cc1 | CI | 0 |
COC(C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(O)COC(=O)c1ccccc1)n1cc(C)c(=O)[nH]c1=O | CI | 0 |
CC1Cc2c(cc(N)nc2Br)NC1=O | CI | 0 |
N#Cc1c2c(c(N)oc1=O)C(c1ccccc1)CC(=O)N2 | CI | 0 |
COC(=O)C(C#N)=C1NC(=O)CC(c2ccccc2)C1C#N | CI | 0 |
c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)c4c3CC4)nc2c1 | CI | 0 |
O=C1CN(C(=O)C2CCCN2C(=O)C2CCCN2)C(=O)CN1 | CI | 0 |
CNC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1 | CI | 0 |
CC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O | CI | 0 |
CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(N)=O | CI | 0 |
COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(COCc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)[N+](=[N-])C(=O)C1CCC(=O)N1C(=O)OCc1ccccc1 | CI | 0 |
NC(CCC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)O | CM | 1 |
COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)OCc1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O | CI | 0 |
Cl.NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(COCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | CI | 0 |
CC(C)CC(NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(COCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O | CI | 0 |
Cl.NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)ON1C(=O)CCC1=O | CI | 0 |
CC(C)CC(NC(=O)C(N)CCC(=O)OCc1ccccc1)C(=O)NC(COCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)ON1C(=O)CCC1=O.Cl | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O | CI | 0 |
Cl.NCCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)ON1C(=O)CCC1=O | CM | 1 |
CC(C)CC(NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(COCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | CI | 0 |
Cc1cn(C2CC(Br)=NO2)c(=O)[nH]c1=O | CI | 0 |
CC[N+]1(C2=C([O-])C(F)(F)C2=O)CCCCC1 | CI | 0 |
C[N+]1(C2=C([O-])C(F)(F)C2=O)CCOCC1 | CI | 0 |
O=C1C=C(c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)N1c1ccccc1 | CI | 0 |
Cc1[nH]c2ccccc2c1C1=CC(=O)N(c2ccccc2)C1=O | CI | 0 |
CC1CCC2c3c([nH]c4ccccc34)C3C(=O)N(C4CCCCC4)C(=O)C3C2C1 | CI | 0 |
COC(=O)C(C)(N=Cc1ccccc1)c1ccccc1 | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4ccc5c(c43)C(=O)C=CC5=O)c21 | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(CCCCCn3c4ccccc4c4ccc5c(c43)C(=O)C=CC5=O)c21 | CI | 0 |
O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)O | CI | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)ON=C1CCCC1 | CI | 0 |
CC(C)(C)OC(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1 | CI | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1 | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
O=C(O)C1C=CCN1C(=O)C1C=CCN1C(=O)C1C=CCN1 | CI | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)n3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)n1.[KH] | CA | 1 |
Cn1nc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)n(C)n4)n(C)n3)nn2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[KH] | CA | 1 |
Cn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)n(C)c4)n(C)n3)nn2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[NaH] | CA | 1 |
Cl.Cn1cc(NC(=O)c2cc(=N)[nH]n2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[KH] | CI | 0 |
Cl.Cn1cc(N)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)n1.[KH] | CA | 1 |
Cl.Cn1nc(NC(=O)c2cc(=N)[nH]n2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[KH] | CI | 0 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCc3cccc[n+]3[O-])c12 | CI | 0 |
CC1=CC(=NN(C2=[S+][Cu-3]3([S+]=C(N(N=C4C=C(C)OC(=O)C4=CO)c4ccccc4)[SH+]3)[SH+]2)c2ccccc2)C(=CO)C(=O)O1 | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=S)N1CCCCCC1 | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=S)N1CCCCC1 | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=S)N1CCCC1 | CI | 0 |
CC(=O)N1N(c2ccc([N+](=O)[O-])cc2)C(=O)C1(C)C | CI | 0 |
CCOC(=O)Nc1ccc2c(c1)c(CCCCCCc1nc3ccccc3c3ccc(NC(=O)OCC)cc13)nc1ccccc12 | CI | 0 |
c1ccc2c(c1)ncn2CCn1ccnc1 | CI | 0 |
O=[N+]([O-])c1sc2ccc(Cl)cc2c1Nc1ccc(Cl)cc1 | CI | 0 |
CC(C)c1cc(C(C)C)c(B(c2ccccc2)c2ccccc2)c(C(C)C)c1B(c1ccccc1)c1ccccc1 | CI | 0 |
CC(C)c1cc(C(C)C)c(B(c2ccccc2)c2ccccc2)c(C(C)C)c1Br | CI | 0 |
Cc1ccc(S(=O)(=O)n2cnc(CC(NC(=O)C3CCC(=O)N3C(=O)OCc3ccccc3)C(=O)N3CCCC3C(=O)NN)c2)cc1 | CI | 0 |
COC(=O)C1CCCN1C(=O)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C(CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
O=C(CNC(=O)OCc1ccccc1)NCCCCC(NC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
NC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
O=C(CNC(=O)OCc1ccccc1)NCCCCC(NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C | CI | 0 |
CC(OC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | CI | 0 |
O=C(C=Cc1ccccc1)c1cc(C(=O)C=Cc2ccccc2)c(O)cc1O | CI | 0 |
O=c1cc(-c2ccccc2)oc2c(-c3cc(Cl)cc4c(=O)cc(-c5ccccc5)oc34)cc(Cl)cc12 | CI | 0 |
O=c1cc(-c2ccccc2)oc2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc12 | CI | 0 |
O=c1c(-c2c(-c3ccccc3)oc3ccc(Cl)cc3c2=O)c(-c2ccccc2)oc2ccc(Cl)cc12 | CI | 0 |
c1ccc(N=C2c3ccsc3C(=Nc3ccccc3)c3ccsc32)cc1 | CI | 0 |
O=C(Cn1c2c(c3ccccc31)CCCC2)N1CCOCC1 | CI | 0 |
O=C(Cn1c2c(c3ccccc31)CCCC2)N1CCCCC1 | CI | 0 |
O=C(Cn1c2c(c3ccccc31)CCCC2)N1CCCC1 | CI | 0 |
O=C(Cn1c2c(c3ccccc31)CCCC2)NC1CCCCC1 | CI | 0 |
CC(C)=CCN1CCCn2c(=S)[nH]c3cccc(c32)C1=O | CI | 0 |
COc1cc(CNc2nc3ccccc3n2Cc2ccccc2)cc(CN2CCOCC2)c1O.Cl | CI | 0 |
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-c1ccccc1C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 | CI | 0 |
CSC(=O)c1sc(SC)[n+](-c2ccccc2)c1O | CI | 0 |
COc1ccc(Cc2c(-c3ccc(C)cc3)nnc(O)c2C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 | CI | 0 |
O=C1NN=C(c2ccc(Cl)cc2)CC1C1C(=O)N(c2ccccc2)N=C1c1ccccc1 | CI | 0 |
CC1=NC2(CCCCC2)N(Cl)C(=O)C1SC#N | CI | 0 |
O=C1NC2(CCCCC2)N=C2C(Cl)CCCC12Cl | CI | 0 |
CC(=O)c1sc(=N)n(-c2c(C)cccc2C)c1C | CI | 0 |
COC(=O)C=C(C=C1C(C#N)=C(N)N(c2ccc(Cl)cc2)C1(C)C(=CC(=O)OC)C(=O)OC)C(=O)OC | CI | 0 |
CC(=NNC(=S)N1CCCCCC1)c1cccc(C(C)=NNC(=S)N2CCCCCC2)n1 | CI | 0 |
CC(=NNC(=S)N1CCCCC1)c1cccc(C(C)=NNC(=S)N2CCCCC2)n1 | CI | 0 |
CC(=NNC(=S)N1CCCC1)c1cccc(C(C)=NNC(=S)N2CCCC2)n1 | CI | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)N1CCCCCC1 | CI | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)N1CCCCC1 | CI | 0 |
CC(=NNC(=S)N1CCCCCC1)c1ccccc1O | CI | 0 |
Nc1ncnc2c1[nH]c(=O)n2-c1ccccc1 | CI | 0 |
C=C1CC(COc2cc(=O)oc3ccccc23)(c2ccccc2)OC1=O | CI | 0 |
C=C1CC(C)(COc2cc(=O)oc3ccccc23)OC1=O | CI | 0 |
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