ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943995 | CC1(C)C(CNC(=O)C2CC3CCC2O3)C1c1ccccc1 | [C][C][Branch1][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CC2CCC1O2.CC1(C)C7C18.c18ccccc1.C46=O.C57.N45 |
CHEMBL1365930 | CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1 | [C][C][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.C16CCCCC1.CC(C)CC4.c17csnn1.C58C3=O.N245.C27=O.N36 |
CHEMBL1365931 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCCN1CCOCC1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c17c(C)[nH]c(C)c1S6(=O)=O.N15CCOCC1.C4CC5.C27=O.CC3.O23.N46 |
CHEMBL1365932 | COc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c14ccc(S5(=O)=O)cc1.N15CCC6CC1.N16CCCCC1.CO4 |
CHEMBL1365933 | CCCCOCCCNS(=O)(=O)Cc1ccccc1 | [C][C][C][C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.S5(=O)(=O)C6.CCCC2.C3CC4.O23.N45 |
CHEMBL1365934 | O=[As](O)(O)c1ccc(NCc2ccccc2)cc1 | [O][=As][Branch1][C][O][Branch1][C][O][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | O=[As](O)(O)c1ccc4cc1.c15ccccc1.N34.C35 |
CHEMBL4944018 | Cc1cc(C)c(CNc2ncccc2C#N)c(=O)[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | Cc1cc(C)c5c(=O)[nH]1.c14ncccc1C#N.C35.N34 |
CHEMBL4944019 | O=C(CCCn1cncn1)NC1CCCCC1Oc1ccccc1 | [O][=C][Branch1][O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCCCC13.O=C2CCC6.c14ccccc1.n16cncn1.N25.O34 |
CHEMBL4944020 | CCCC(=O)N(Cc1[nH]c(C)c(C(=O)OCC)c1C)C1CCCCC1 | [C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][NH1][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Ring1][O][C][C][C][C][C][C][C][Ring1][=Branch1] | c18[nH]c(C)c7c1C.C16CCCCC1.CCCC3=O.N356.C27=O.C58.O24.C4C |
CHEMBL4944021 | O=C1N(c2ccccc2)Cc2nn(Cc3ccc(Cl)cc3)c(=O)n21 | [O][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][Ring2][Ring1][#Branch1] | O=C1N6Cc2nn4c(=O)n21.c15ccc(Cl)cc1.c16ccccc1.C45 |
CHEMBL4944022 | Brc1ccc(C2(c3nc(-c4cnccn4)no3)CCOCC2)cc1 | [Br][C][=C][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][C][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Brc1ccc7cc1.C167CCOCC1.c16nc5no1.c15cnccn1 |
CHEMBL1365935 | Cc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1F | [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C][C][=C][Ring2][Ring1][O][F] | Cc1ccc6cc1F.c18nc7cc9n1.C4(=O)CC5.c19ccco1.C7(F)(F)F.N46.S58 |
CHEMBL1365936 | COc1ccc(NC(=O)CCCc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][C][C][=N][N][=C][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][=C][Cl] | c19nnc2n8c(=O)c3sccc3n12.c16ccc7cc1Cl.C5(=O)CCC9.C8CC(C)C.CO6.N57 |
CHEMBL1367644 | COc1ccccc1CNC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[nH]1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | c18ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[nH]1.c14ccccc17.C3(=O)C6.CO4.C57.N35.S68 |
CHEMBL4944067 | O=c1[nH]ccc2ccc(-n3ncc4cccnc43)cc12 | [O][=C][NH1][C][=C][C][=C][C][=C][Branch1][=C][N][N][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][Ring1][#C] | O=c1[nH]ccc2ccc5cc12.n15ncc2cccnc21 |
CHEMBL4944068 | O=C(NCc1ccccn1)N1CCCCCO1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][O][Ring1][#Branch1] | O=C2N1CCCCCO1.c14ccccn1.N23.C34 |
CHEMBL4944069 | CC[C@H](Oc1ccc(=O)n(-c2cc(Cl)ccc2C)n1)C(=O)NCCOC | [C][C][C@H1][Branch2][Ring1][O][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][=Ring1][#C][C][=Branch1][C][=O][N][C][C][O][C] | c16ccc(=O)n8n1.c18cc(Cl)ccc1C.CCC4C3=O.C7C5.O46.N37.O5C |
CHEMBL4944070 | CC[C@H](C)N(Cc1ccccc1Cl)C(=O)c1cc(C)nc(N)n1 | [C][C][C@H1][Branch1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2] | c15cc(C)nc(N)n1.c16ccccc1Cl.CCC3C.N234.C25=O.C46 |
CHEMBL4944071 | CN(C)S(=O)(=O)N[C@H]1CCc2nc(-c3ccc(F)cc3F)cn2C1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][N][Ring1][=N][C][Ring1][P] | C14CCc2nc5cn2C1.c15ccc(F)cc1F.CN(C)S(=O)(=O)N4 |
CHEMBL1367768 | CN(Cc1nc(-c2cnccn2)no1)CC1(c2ccccc2)CC1(C)C | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][Branch1][C][C][C] | c15nc7no1.c17cnccn1.C168CC1(C)C.c18ccccc1.CN34.C35.C46 |
CHEMBL1367769 | COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] | S7(=O)(=O)c1ccccc1.c15ccc9cc1.C18CCCN7C1.C48=O.CO5.C69.N46 |
CHEMBL4944110 | C[C@@H](CC(=O)c1cccc(F)c1)C(=O)N(C)Cc1ccccn1 | [C][C@@H1][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC(CC4=O)C2=O.c14cccc(F)c1.c15ccccn1.N23C.C35 |
CHEMBL4944111 | COc1cc(NC(=O)N[C@H]2CCN(CC(F)F)C2)ccn1 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][=Branch2][=C][C][=N][Ring2][Ring1][Ring1] | c15cc7ccn1.C18CCN6C1.C6C(F)F.C34=O.CO5.N37.N48 |
CHEMBL1367772 | CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(F)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch1][C][=O][N][Ring1][O][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C3(=O)C1=C(C)N=C2SC(C4=O)=CC(=O)N2C16.c16ccc(F)cc1.CC5.O35.O4C |
CHEMBL1367773 | Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1 | [N][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c15cccc(S(N)(=O)=O)c1.Nn1cc7nc16.c17ccccc1.C4C3=O.S46.N35 |
CHEMBL1369695 | Fc1ccc(Nc2nc(Oc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c(F)c1 | [F][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=N][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][=C] | c16ccc2c(c1)OCO2.Fc1ccc9c(F)c1.c17nc5nc8n1.N18CCOCC1.N79.O56 |
CHEMBL4944130 | C[C@@H](CN1CCOCC1)NC(=O)c1ccc(Br)o1 | [C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1] | N14CCOCC1.c15ccc(Br)o1.CC3C4.C25=O.N23 |
CHEMBL4944133 | O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)C1CCC1 | [O][=C][Branch2][Ring1][O][N][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][C][C][C][Ring1][Ring2] | C17CC2c3ccccc3C1c1ccccc12.C16CCC1.O=C46.N45.C57 |
CHEMBL4944134 | Cc1noc(C2CCCN(C(=O)C3CC3c3ccccc3F)C2)n1 | [C][C][=N][O][C][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | C16CCCN4C1.c17ccccc1F.Cc1noc6n1.C15CC17.C45=O |
CHEMBL4944135 | CC(=O)Nc1ccc(C(=O)OCC2CCCCC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc7cc1.C18CCCCC1.CC4=O.C37=O.N46.O35.C58 |
CHEMBL4944136 | O=c1cc(C2CC2)ncn1CC1CCN(c2nc3ccc(F)cc3o2)CC1 | [O][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][N][Ring1][=Branch2][C][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][Ring1][S] | c14nc2ccc(F)cc2o1.O=c1cc7ncn15.C16CCN4CC1.C17CC1.C56 |
CHEMBL1369829 | Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1F | [C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][F] | S6(=O)(=O)c1cccc2cccnc12.Cc1ccc7cc1F.C4(=O)C5.N56C.N47 |
CHEMBL1369830 | COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2] | S8(=O)(=O)c1cccc2nonc12.c15ccc6c9c1.C4(=O)CC7.CO5.O6C.N49.N78 |
CHEMBL1369831 | COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | c15ccc(S7(=O)=O)cc1C.C6CC1=CCCCC1.C3(=O)C4.CO3.O45.N67 |
CHEMBL1369832 | CCCC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3ccc(F)cc3C)cc12 | [C][C][C][C][=Branch1][C][=O][O][C][C][=C][N][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][C] | c19cnc(C)c2oc(=O)c8cc12.c17ccc(F)cc1C.CCCC4=O.C58=O.O46.C69.N57 |
CHEMBL4944196 | CC(CCS(C)(=O)=O)NC1CCc2c(Cl)cc(Cl)cc21 | [C][C][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O] | N3C1CCc2c(Cl)cc(Cl)cc21.CC3CCS(C)(=O)=O |
CHEMBL4944197 | Cc1nc(-c2cccc(C(=O)Nc3ccc(N4CCC(CN(C)C)CC4)cc3)c2)n[nH]1 | [C][C][=N][C][Branch2][Ring2][N][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch2][C][=C][Ring1][S][=C][Ring2][Ring1][=Branch2][=N][NH1][Ring2][Ring1][=C] | c1%11cccc9c1.c17ccc8cc1.N18CCC%10CC1.Cc1nc%11n[nH]1.C59=O.N6(C)C.N57.C6%10 |
CHEMBL4944198 | Cc1ccc(F)c(OC2(C(=O)O)CCN(C[C@H]3CCOC3)CC2)c1 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(F)c5c1.C147CCN6CC1.C18CCOC1.C7(=O)O.O45.C68 |
CHEMBL4944199 | Cc1ncsc1C(=O)N1CCCN(C[C@H](O)c2ccccc2)CC1 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N13CCCN4CC1.Cc1ncsc15.c16ccccc1.C4C6O.C35=O |
CHEMBL4944200 | Cn1nc(-c2cccc3c2CCNC3)c2c(Cl)cccc21 | [C][N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cn1nc4c2c(Cl)cccc21.c14cccc2c1CCNC2 |
CHEMBL4944201 | COC(=O)Nc1cccc(OS(=O)(=O)CC2(OC)CCCC2)c1 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][Ring1][O][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c17cccc6c1.O6S(=O)(=O)C8.C158CCCC1.C34=O.CO3.N47.O5C |
CHEMBL4944202 | COc1ccc(N(CC(=O)NCCC#N)C(C)C)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][#N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][F] | c13ccc7cc1F.C4C2=O.C5CC#N.N467.C6(C)C.CO3.N25 |
CHEMBL4944203 | COc1ccc(NC(=O)[C@H](Oc2ccc(OC)cc2)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c15ccc8cc1.c16ccc7cc1.c19ccccc1.C3(=O)C49.CO5.N38.O46.O7C |
CHEMBL4944204 | O=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2N2CCCC[C@@H]12 | [O][=C][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][N][C][C][C][C][C@@H1][Ring2][Ring1][N][Ring1][=Branch1] | O=C1Nc2cc7ccc2N2CCCCC12.N15CCN6CC1.c16ccccn1.C57=O |
CHEMBL4944205 | O=C(OC1CCCC1)c1ccc(NC(=O)[C@@H]2COCCO2)cc1 | [O][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][=C][Ring1][#C] | c18ccc6cc1.C17COCCO1.C15CCCC1.O=C38.C47=O.O35.N46 |
CHEMBL1369833 | O=C(C(=O)N1CCN(c2ccccc2)CC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 | [O][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c16cn7c2ccccc12.N13CCN5CC1.N14CCCCCC1.c15ccccc1.O=C6C3=O.C7C4=O |
CHEMBL1371601 | S=C(NCCCN1CCOCC1)NC1CCCC1 | [S][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Branch1] | N13CCOCC1.S=C(N2)N4.C14CCCC1.C2CC3 |
CHEMBL1371602 | COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCCC5)nn34)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][=N][N][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][O][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | c1%10nnc2ccc8nn12.c17ccc9cc1.N19CCN6CC1.C6(=O)CC%10.N18CCCC1.CO7 |
CHEMBL4944248 | CCCN(C[C@H]1CCCCO1)c1nc(C)nc2c1cnn2C | [C][C][C][N][Branch1][#Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C] | c15nc(C)nc2c1cnn2C.C16CCCCO1.CCC3.N345.C46 |
CHEMBL4944249 | COCCOCC(=O)Nc1cc(F)cc(F)c1 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c16cc(F)cc(F)c1.C5C2=O.C3C4.CO3.O45.N26 |
CHEMBL4944250 | Cc1cc(C(=O)N2CCC[C@H](OC(=O)N(C)C)C2)c(C(F)(F)F)o1 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][#Branch1] | Cc1cc7c8o1.N14CCCC6C1.C8(F)(F)F.C47=O.C35=O.N5(C)C.O36 |
CHEMBL1371603 | CC(C)CN1C(=O)c2ccccc2C1(O)Cc1ccccc1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13C(=O)c2ccccc2C1(O)C4.c14ccccc1.CC(C)C3 |
CHEMBL1371604 | C[C@H]1CC[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccccc1 | [C][C@H1][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1CCC2C(=O)NC4C(=O)N2C16.c15ccccc1.c16ccccc1.C45 |
CHEMBL1371628 | C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N\N=C2/CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@@H]1C5 | [C][=C][C][N][C][C][C@@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][/C][=Branch2][Ring2][O][=N][\N][=C][/C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][=Branch2][C][C][N][Ring1][=N][C][C][=C][C@@H1][Ring2][Ring1][=Branc... | N19CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6%10)C2O8)CCC3(O)C1C5.C=CC9.C%10C=C |
CHEMBL1371630 | CCOC(=O)Cc1cc(O)nc(N=C(N)Nc2ccc(C)c(C)c2)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][Branch1][N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c16cc(O)nc(N=C(N)N5)n1.c15ccc(C)c(C)c1.C3(=O)C6.CC4.O34 |
CHEMBL4944297 | Cc1ncc(CN2CCN(Cc3cccs3)[C@@H](CCO)C2)s1 | [C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C@@H1][Branch1][Ring2][C][C][O][C][Ring1][#C][S][Ring2][Ring1][Branch1] | N14CCN5C6C1.Cc1ncc7s1.c18cccs1.C6CO.C47.C58 |
CHEMBL1365808 | Oc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12 | [O][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=N][N][Ring1][N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Oc1nc2c4nnn2c2ccccc12.c14cccc(Br)c1 |
CHEMBL1365809 | CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(O)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] | C3(=O)NNS(=O)(=O)c1ccc(Br)cc1.n14c(=O)c3c(O)c2ccccc21.CC4 |
CHEMBL1365810 | Cc1ccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][P][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][C][=N][C][Branch1][C][O][=C][N][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][P] | c1%11nc(O)c2nnn9c2n1.Cc1ccc8cc1.N17CCC%11CC1.c1%10cccc(Cl)c1.C67=O.N68.C9%10 |
CHEMBL1365811 | COc1ccc(C2CC(c3ccc(OC)c(OC)c3)=NN2S(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][N][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch2] | C17CC(c2ccc5c6c2)=NN1S(C)(=O)=O.c14ccc7cc1.CO4.O5C.O6C |
CHEMBL4944347 | CC(C)Cc1nc(C(=O)NC(C)(C)CN2CCOCC2)cs1 | [C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][C] | c17nc6cs1.N15CCOCC1.C4(C)(C)C5.CC(C)C7.C36=O.N34 |
CHEMBL4944348 | COCCN1CCC([C@H]2c3nc[nH]c3CCN2CC(C)C)CC1 | [C][O][C][C][N][C][C][C][Branch2][Ring1][Ring2][C@H1][C][N][=C][NH1][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | N15CCC(C2c3nc[nH]c3CCN26)CC1.C6C(C)C.C4C5.CO4 |
CHEMBL4944349 | O=C(c1ccccc1)N(Cc1cc(-c2ccccc2)on1)C1CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][C][C][Ring1][Ring1] | c16ccccc1.c17cc8on1.c18ccccc1.O=C36.N345.C15CC1.C47 |
CHEMBL4944350 | COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2CCC(=O)Nc2ccc(F)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][N][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][N][Ring1][=N][C][=Ring1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring2][C] | c19nc2ccc%10cn2c18.c16cccc9c1.c1%10cccc(C)c1.c17ccc(F)cc1.C8CC5=O.CO6.N57 |
CHEMBL4944351 | Cc1ccsc1C(=O)Nc1scnc1-c1ccc(F)cc1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.Cc1ccsc14.c13scnc15.C24=O.N23 |
CHEMBL1365812 | COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCC3)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch2][O][C] | c15ccc(S7(=O)=O)cc16.c18ccc9cc1.N14CCCC1.N78C.C49=O.CO5.O6C |
CHEMBL1365939 | CCCOC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][=O][O][Ring1][#Branch1][=C][C][=C][Ring1][=N][Cl] | c15cc6ccc1Cl.c16ccc(C=O)o1.CCC4.C35=O.O34 |
CHEMBL1365940 | Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(O)c1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][Branch1][C][O][=C][Ring2][Ring1][=N] | S6(=O)(=O)c1ccc2c(c1)OCCO2.Cc1ccc7c(O)c1.C18CCN6CC1.C58=O.N57 |
CHEMBL1365941 | Cc1ccccc1-n1nc(C)c2cc(C(=O)NCc3cccnc3)sc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=Ring1][#C][Ring2][Ring1][Ring1] | n18nc(C)c2cc6sc21.Cc1ccccc18.c17cccnc1.C46=O.N45.C57 |
CHEMBL4944414 | CC(C)Cc1noc([C@@H](C)NC(=O)OC(C)(C)C)n1 | [C][C][Branch1][C][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#C] | c16noc7n1.CC(C)C6.C4(C)(C)C.C57C.C23=O.N35.O24 |
CHEMBL4944415 | COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][O][O][C] | c17ccc(F)c(F)c1F.c15ccc%10cc16.N18C(=O)NC9C1=O.C9C4=O.CO5.C8%10.N47.O6C |
CHEMBL4944416 | CC1CCCN(C(=O)C2CCC2)C1CN | [C][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][N][C][N] | CC1CCCN3C15.C14CCC1.C34=O.C5N |
CHEMBL1367645 | COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C@@H1][C][C][C@H1][Ring1][P][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | C3(=O)C1=C(c2ccc6c7c2)CC2CCC1N24.c19ccco1.C45=O.CO3.O6C.O7C.N58.C89 |
CHEMBL1367646 | COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1 | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N] | c14ccc(S5(=O)=O)cc16.c17ccc8cc1.n18nc(C)cc1C.N15CCOCC1.C37=O.CO4.N36 |
CHEMBL4944543 | Cc1ccnc(NCCc2csc(C(C)C)n2)n1 | [C][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=N][Ring1][P] | Cc1ccnc4n1.c15csc6n1.C3C5.C6(C)C.N34 |
CHEMBL4944544 | CN1CCCc2cc(C(=O)NCc3cccnc3)sc21 | [C][N][C][C][C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=Ring1][#C][Ring2][Ring1][Ring1] | CN1CCCc2cc6sc21.c17cccnc1.C46=O.N45.C57 |
CHEMBL4944545 | Cc1cc(C)cc(NC(=O)Cn2ccc3ccc(-c4nnc(C)o4)cc32)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][Ring1][#C][=C][Ring2][Ring1][#Branch2] | n17ccc2ccc8cc21.Cc1cc6cc(C)c1.c18nnc(C)o1.C5(=O)C7.N56 |
CHEMBL4944546 | CC(=O)c1cccc(OC(C)C(=O)N2CCC3C(CCCN3Cc3ccccc3)C2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][N] | N14CCC2C(CCCN27)C1.c18cccc6c1.c19ccccc1.C5(C)C4=O.CC8=O.O56.C79 |
CHEMBL4944547 | CC1(C)CN(C(=O)CCCN2CCCC2=O)CC[C@]1(C)O | [C][C][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][C@][Ring2][Ring1][C][Branch1][C][C][O] | CC1(C)CN3CCC1(C)O.C3(=O)CCC4.N14CCCC1=O |
CHEMBL4944548 | COc1c(C)cc([C@H](C(=O)O)N(C)CCN2CCCCC2=O)cc1C | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=Branch1][C] | c13c(C)cc7cc1C.N16CCCCC1=O.C47C(=O)O.N45C.C5C6.CO3 |
CHEMBL4944549 | CN(c1cccc(CCC(=O)O)c1)S(=O)(=O)N1CCc2ccccc2C1 | [C][N][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | CN3S(=O)(=O)N1CCc2ccccc2C1.c13cccc4c1.C4CC(=O)O |
CHEMBL4944550 | c1cc(-c2ccc3oc(-c4cccnc4)nc3c2)cc(-c2cc[nH]n2)c1 | [C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][=C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring2][Ring1][#Branch2] | c17ccc2oc5nc2c1.c1cc6cc7c1.c15cccnc1.c16cc[nH]n1 |
CHEMBL4944551 | Cc1cc(N)ncc1-c1ccc(C(=O)N2CCCCCC2)cc1 | [C][C][=C][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C] | Cc1cc(N)ncc15.c15ccc4cc1.N13CCCCCC1.C34=O |
CHEMBL4944552 | c1ccc(C2=NN(c3ccccc3)[C@H](c3cccc4nccnc34)C2)cc1 | [C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][#C][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | c1ccc(C2=NN(c3ccccc3)C5C2)cc1.c15cccc2nccnc12 |
CHEMBL4944553 | Cc1cc(C)cc(NC(=O)Cn2c(=O)ncc3c2cnn3[C@H]2CCS(=O)(=O)C2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][=C][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][N] | n16c(=O)ncc2c1cnn27.Cc1cc5cc(C)c1.C17CCS(=O)(=O)C1.C4(=O)C6.N45 |
CHEMBL4944554 | C[C@H]1c2ccsc2CCN1C(=O)Nc1ccc(F)c(NC(=O)c2ccsc2)c1 | [C][C@H1][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][#C] | CC1c2ccsc2CCN13.c16ccc(F)c7c1.c18ccsc1.C34=O.C58=O.N46.N57 |
CHEMBL1367647 | N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 | [N][#C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S7(=O)(=O)c1cccs1.C19CCN7CC1.c18ccccc1.N#CCC6.C4(=O)C5.N468.C39=O.O35 |
CHEMBL1367648 | N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1 | [N][#C][/C][=Branch1][Branch2][=C][\C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | N#CC=3c1nc4cs1.c14ccccc1.C1=3CCCN1 |
CHEMBL1367650 | COC(=O)c1ccccc1NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P][C] | C5(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C.c17ccccc16.C47=O.CO4.N56 |
CHEMBL1369569 | O=C(Nc1nnc(-c2cccs2)s1)c1cccc(F)c1 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.c14nnc6s1.c16cccs1.O=C35.N34 |
CHEMBL4944575 | C[C@H](CC(=O)Nc1ncc(Cl)cc1Cl)CC(C)(C)C | [C][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Branch1][C][C][Branch1][C][C][C] | CC(CC2=O)CC(C)(C)C.c13ncc(Cl)cc1Cl.N23 |
CHEMBL4944576 | Cc1noc2nc(CCC(=O)NCc3cccnc3)nc(N3CC(C)CC(C)C3)c12 | [C][C][=N][O][C][=N][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][=N][Ring2][Ring1][#Branch2] | Cc1noc2nc7nc6c12.N16CC(C)CC(C)C1.c18cccnc1.C7CC4=O.N45.C58 |
CHEMBL4944577 | NC(=O)c1ccc(-c2nc([C@@H]3C[C@@H](O)CN3)n(C3CCCCC3)n2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][N][=C][Branch1][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c14ccc7cc1.c17nc6n5n1.C16CC(O)CN1.C15CCCCC1.NC4=O |
CHEMBL4944578 | O=C(NC1c2ccccc2CCC1n1ccnc1)c1cscn1 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][S][C][=N][Ring1][Branch1] | N3C1c2ccccc2CCC15.n15ccnc1.c14cscn1.O=C34 |
CHEMBL1369570 | COc1cc(C2CC(=O)n3c(nc4ccccc43)S2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C] | C18CC(=O)n2c(nc3ccccc32)S1.c15cc8cc6c17.CO5.O6C.O7C |
CHEMBL1369571 | COc1ccc(Nc2nnc(SCc3cn4c(C)cccc4n3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][S][Ring1][P][C][=C][Ring2][Ring1][Branch2] | c19cn2c(C)cccc2n1.c15ccc8cc1.c17nnc%10s1.CO5.N78.S6%10.C69 |
CHEMBL1369572 | Clc1ccc(CN2C3=NCCCN3c3ccccc32)c(Cl)c1 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | N14C2=NCCCN2c2ccccc21.Clc1ccc5c(Cl)c1.C45 |
CHEMBL4944602 | CCCCn1nc(C(C)C)nc1-c1scnc1C | [C][C][C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][C][S][C][=N][C][=Ring1][Branch1][C] | n12nc3nc14.c14scnc1C.CCCC2.C3(C)C |
CHEMBL4944603 | Cc1csc(NC2CCN(C(=O)c3oc(CC4CC4)nc3C)CC2)n1 | [C][C][=C][S][C][Branch2][Ring2][C][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][C][=Ring1][=Branch2][C][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2] | C17CCN5CC1.c18oc9nc1C.Cc1csc6n1.C58=O.C1%10CC1.N67.C9%10 |
CHEMBL4944605 | CC(=O)N1CCN2C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]2C1 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][#C][C][Ring2][Ring1][Ring1] | N14CCN2C(=O)N5C(=O)C2C1.c16ccccc1.CC4=O.C56C |
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