ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1369933 | NC(=O)c1c(N)sc(=S)n1-c1ccccc1 | [N][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][=Branch1][C][=S][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12c(N)sc(=S)n13.c13ccccc1.NC2=O |
CHEMBL1369934 | COc1ccc(C(=O)CCC(=O)Nc2cccc(C(C)=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c14ccc6cc1.C6(=O)CCC3=O.c15cccc7c1.C7(C)=O.CO4.N35 |
CHEMBL1369935 | CCOC(=O)C1=NN(c2ccccc2)C2=NC(C)=C(C(=O)OC)C(c3ccc(C)cc3)N12 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][Ring2][Ring1][C] | C4(=O)C1=NN(c2ccccc2)C2=NC(C)=C(C5=O)C7N12.c17ccc(C)cc1.CC6.O46.O5C |
CHEMBL1369936 | CC(C)C(CC(=O)NCc1ccco1)c1ccco1 | [C][C][Branch1][C][C][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | CC(C)C4CC2=O.c15ccco1.c14ccco1.N23.C35 |
CHEMBL4943253 | COc1ccc2nc(C)c(C(=O)N3CC(C(F)(F)F)C3)n2n1 | [C][O][C][C][=C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2] | c15ccc2nc(C)c6n2n1.N14CC7C1.C7(F)(F)F.C46=O.CO5 |
CHEMBL4943254 | O=C(CNc1cccnc1-c1ccco1)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cccnc16.c15ccc(F)cc1.c16ccco1.O=C2C3.N34.N25 |
CHEMBL4943255 | CC[C@H](C)N(CC(=O)N(CCOC)Cc1cccn1Cc1ccccc1)C(=O)c1ccco1 | [C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c13cccn1%12.c14ccccc1.c1%11ccco1.CCC7C.C8C2=O.N578.N29%10.C9C6.C5%11=O.O6C.C%103.C%124 |
CHEMBL1372127 | COc1cc(SC)ccc1C(=O)Nc1ccccc1C#N | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c13cc6ccc15.c14ccccc1C#N.C25=O.CO3.S6C.N24 |
CHEMBL1372128 | COc1ccc(C)cc1NC(=O)Cn1c(=O)oc2ccccc21 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(=O)oc2ccccc21.c14ccc(C)cc15.C3(=O)C6.CO4.N35 |
CHEMBL1372129 | O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cccc6c1.c18ccc(F)cc1.c17ccco1.O=C8C4.C37=O.O45.N36 |
CHEMBL1372139 | OCCCN1CCN(CCOc2ccccc2-c2ccccc2)CC1 | [O][C][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | N15CCN6CC1.c14ccccc17.c17ccccc1.OCCC5.C6C3.O34 |
CHEMBL4943331 | CC(C)N1C2CCC1CN(C(=O)C1CC=CCC1)CC2 | [C][C][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][S] | N14C2CCC1CN3CC2.C15CC=CCC1.CC4C.C35=O |
CHEMBL4943332 | Cc1ccc(C(=O)N2CCC[C@H]2c2ccncc2)s1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | Cc1ccc4s1.N13CCCC15.c15ccncc1.C34=O |
CHEMBL4943333 | CN1CCN(c2ccccc2NC(=O)N2CCn3c(n[nH]c3=O)C2)CC1 | [C][N][C][C][N][Branch2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][#Branch1][=N][NH1][C][Ring1][Branch1][=O][C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch2] | N15CCn2c(n[nH]c2=O)C1.CN1CCN6CC1.c16ccccc17.C45=O.N47 |
CHEMBL1372140 | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n17cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc(S4(=O)=O)cc16.c15ccc(Cl)cc1.C3(=O)C7.N45.N36 |
CHEMBL1372141 | Cc1ccc(NC(=O)C2C(=O)N(C)c3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | C4(=O)C1C(=O)N(C)c2ccccc21.Cc1ccc5cc1.N45 |
CHEMBL1372142 | CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC1=S | [C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][P][=C][/C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][C][Ring2][Ring1][=Branch1][=S] | C=3c1cc4c(O)c5c1.CN1C(=O)C=3NC1=S.C4(C)(C)C.C5(C)(C)C |
CHEMBL1372143 | C[N+](C)(C)Cc1ccccc1 | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc1.C[N+]2(C)C.C23 |
CHEMBL1372144 | CC(Sc1nnc(N)s1)C(=O)NC1CCCCC1C | [C][C][Branch1][N][S][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C] | C14CCCCC1C.c15nnc(N)s1.CC3C2=O.S35.N24 |
CHEMBL4943394 | C[C@@H](CN(C)Cc1ncccc1C(=O)O)C1CCCCC1 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1] | c15ncccc14.C16CCCCC1.CC6C2.N23C.C4(=O)O.C35 |
CHEMBL1365835 | CC(C)Cn1c(N)c(C(=O)COC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)c(=O)n(C)c1=O | [C][C][Branch1][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][=Branch2][=O] | n17c(N)c5c(=O)n(C)c1=O.c16c(O)c(Cl)cc(Cl)c1Cl.CC(C)C7.C5(=O)C4.C36=O.O34 |
CHEMBL1365836 | CCc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch1] | c17ccc6cc1.N13CCCCCC1.C4C3=O.S5(C)(=O)=O.N456.CC7 |
CHEMBL1365837 | CCCCOc1ccc(C(=O)NCC(=O)NC2CC2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | c16ccc9cc1.CCCC5.C7C4=O.C39=O.C18CC1.O56.N37.N48 |
CHEMBL1365838 | O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C@@H1][Branch1][#Branch1][O][C][C][C][C][O][O][Ring2][Ring1][Ring1] | O=C3C1=CC8CC5O1.c17nc2ccccc2[nH]1.c18ccc(Br)cc1.C4CCCO.N36.C67.O45 |
CHEMBL4943482 | CCc1nc2c(N3CC[C@@H](CO)[C@@H](O)C3)ncnc2o1 | [C][C][C][=N][C][=C][Branch1][S][N][C][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][=Branch2][N][=C][N][=C][Ring1][#C][O][Ring2][Ring1][C] | c15nc2c4ncnc2o1.N14CCC6C(O)C1.CC5.C6O |
CHEMBL4943483 | CC(C)Oc1nc(-c2cccc(F)c2)n(-c2cccc(NC(=O)c3cccs3)c2)n1 | [C][C][Branch1][C][C][O][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][N][=Ring2][Ring1][#Branch2] | c16nc%10n9n1.c1%10cccc(F)c1.c19cccc7c1.c18cccs1.CC5C.C48=O.O56.N47 |
CHEMBL4943484 | COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]2CCc2noc(C)n2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | c13ccc4c(S5(=O)=O)c1.N15CCCC16.c17noc(C)n1.C6C7.CO3.O4C |
CHEMBL4943486 | O=C1CN(S(=O)(=O)c2cccc3nsnc23)CCN1c1ncc(F)cn1 | [O][=C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][N][Ring2][Ring1][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | S4(=O)(=O)c1cccc2nsnc12.O=C1CN4CCN15.c15ncc(F)cn1 |
CHEMBL4943487 | Cc1cc(NC(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)n(C)n1 | [C][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | N5C1CCCc2c(F)cc(F)cc21.Cc1cc6n(C)n1.C45=O.N46 |
CHEMBL4943488 | COc1cc(N2CCC[C@H](c3nc(C(C)C)no3)C2)nc(N)n1 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][C@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][Ring1][=C][=N][C][Branch1][C][N][=N][Ring2][Ring1][Branch1] | c14cc5nc(N)n1.N15CCCC7C1.c17nc6no1.C6(C)C.CO4 |
CHEMBL1365962 | COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCCOC(C)C)c(O)c3c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][=C][Branch1][C][O][C][Ring1][P][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#C] | S9(=O)(=O)c1ccc2ncc%11c(O)c2c1.c17cccc%10c1.C8CC5.C4%11=O.C6(C)C.CO7.N9%10.N48.O56 |
CHEMBL1365963 | COc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c17ccc(F)c(Cl)c1.c15ccc6cc1.C34=O.CO5.N36.N47 |
CHEMBL1365965 | CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(O)nc2ccccc12 | [C][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(O)nc2ccccc12.c16ccc(Cl)c8c1.C5C3=O.C8(F)(F)F.CN45.C47=O.N36 |
CHEMBL4943559 | CCCc1ncc(C(=O)O[C@@H](C)Cc2cccnc2)s1 | [C][C][C][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][P] | c16ncc5s1.c17cccnc1.C4(C)C7.CCC6.C35=O.O34 |
CHEMBL4943560 | OCCCN(Cc1ccccc1Cl)c1cc([C@H]2CCOC2)ncn1 | [O][C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][C][=N][Ring1][O] | c16ccccc1Cl.c15cc7ncn1.C17CCOC1.OCCC3.N345.C46 |
CHEMBL4943561 | CC(C)n1nccc1NC(=O)Cn1cc(C(F)(F)F)ccc1=O | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O] | n15cc6ccc1=O.n14nccc13.C2(=O)C5.C6(F)(F)F.CC4C.N23 |
CHEMBL4943562 | Cc1ccn2c(=O)cc(CN(C)Cc3cscn3)nc2c1 | [C][C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][C][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1][N][=C][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccn2c(=O)cc6nc2c1.c17cscn1.N45C.C46.C57 |
CHEMBL4943563 | CC(C)(C)n1nccc1NC(=O)N1CCC(CN2CCNC2=O)CC1 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][=N] | N14CCC8CC1.n16nccc15.N17CCNC1=O.CC6(C)C.C34=O.N35.C78 |
CHEMBL4943565 | COc1ccc(Cc2nc([C@H]3CCOC3)n(CCO)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Branch1][Ring2][C][C][O][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8cc15.c17nc9n6n1.C19CCOC1.C6CO.CO4.C78.O5C |
CHEMBL4943567 | Cc1nc(NC(=O)Cn2nc(C)n(C)c2=O)sc1Cc1ccccc1 | [C][C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][S][C][=Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15nc(C)n(C)c1=O.Cc1nc4sc16.c17ccccc1.C3(=O)C5.N34.C67 |
CHEMBL4943568 | COCCn1cnc2ccc(NC(=O)c3cn(CCOC)c(=O)c4ccccc34)cc2c1=O | [C][O][C][C][N][C][=N][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O] | n1%10cnc2ccc8cc2c1=O.c19cn%11c(=O)c2ccccc12.C6C%10.C59=O.C%11C7.CO6.N58.O7C |
CHEMBL4943569 | O=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H]2CCn3cncc3C2)CC1 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring1][P] | C16CCn2cncc2C1.c17ccc(Cl)c(Cl)c1.C15CCN4CC1.O=C57.C46=O |
CHEMBL4943570 | CCc1nc2c(=O)n(CC(=O)NCC3CCCCC3)nc(C)c2s1 | [C][C][C][=N][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][C][C][=Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | c17nc2c(=O)n6nc(C)c2s1.C18CCCCC1.C6C4=O.CC7.N45.C58 |
CHEMBL4943571 | Cc1ccc2nc(Cc3ccccc3)c(NC(=O)C3CCCCC3)n2c1 | [C][C][C][=C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C][=Ring2][Ring1][=Branch2] | Cc1ccc2nc7c5n2c1.c18ccccc1.C16CCCCC1.C46=O.C78.N45 |
CHEMBL1367674 | Cc1ccc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)cc1C | [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][N][C] | N16Cc2ccccc2C1=O.Cc1ccc5cc1C.c17ccc(F)cc1.C4(=O)CC67.N45 |
CHEMBL1367675 | O=C(Nc1ncccc1Cl)c1cc2ccccc2o1 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c14ncccc1Cl.O=C35.N34 |
CHEMBL1367803 | Cc1c(C(=O)NCCCN2CCCC2=O)oc2c(Cl)cccc12 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | Cc1c5oc2c(Cl)cccc12.N16CCCC1=O.C4CC6.C35=O.N34 |
CHEMBL1367804 | CCc1nc(C)c[nH]1 | [C][C][C][=N][C][Branch1][C][C][=C][NH1][Ring1][=Branch1] | c12nc(C)c[nH]1.CC2 |
CHEMBL4943655 | CC(=O)c1cc(C(=O)N(CC2CC2)CC(F)(F)F)ccc1C | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][C][C] | c16cc7ccc1C.C5C(F)(F)F.CC6=O.C37=O.N345.C18CC1.C48 |
CHEMBL4943656 | CCOC(=O)c1nc2c(s1)N(Cc1cnn(C)c1C)CCCC2 | [C][C][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][Branch1][=N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][C][Ring1][S] | c16nc2c(s1)N5CCCC2.c17cnn(C)c1C.C36=O.CC4.O34.C57 |
CHEMBL4943657 | COc1cccc(CN2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring1][S][=C][Ring2][Ring1][#Branch1] | N17CCN4C2CS(=O)(=O)CC21.c16cccc8c1.C45=O.N5(C)C.CO6.C78 |
CHEMBL4943658 | COc1cccc(CN(Cc2ncc(C3OCCO3)s2)C2CCC(O)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2] | c14cccc9c1.C17CCC(O)CC1.c18ncc%10s1.C1%10OCCO1.N567.CO4.C59.C68 |
CHEMBL4943659 | CC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2CC2CCCCC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][O][C@H1][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | C16COCC(=O)N15.c14ccc8cc1.C17CCCCC1.CC3=O.C68O.N34.C57 |
CHEMBL4943660 | Cc1nnc2n1CC1CCC(C2)N1C(=O)CCc1conc1-c1ccccc1 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnc2n1CC1CCC(C2)N13.c14conc15.c15ccccc1.C3(=O)CC4 |
CHEMBL1367806 | Cc1ccc(-n2ncc3c(N4CCN(C)CC4)ncnc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][N][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n16ncc2c5ncnc21.Cc1ccc6cc1.N15CCN(C)CC1 |
CHEMBL1367807 | CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc(F)cc4)ncnc32)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][#C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | n1%10cc%11c2c8ncnc21.c16ccc%10cc1.c19ccc(F)cc1.c1%11ccccc1.CC5.O56.N78.C79 |
CHEMBL1367808 | COc1ccccc1NC(=S)NC(=O)CC(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | c13ccccc14.C2(=O)CC(C)C.N4C(=S)N2.CO3 |
CHEMBL4943704 | CC(C)(C#N)CCCn1ncccc1=O | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | CC(C)(C#N)CCC2.n12ncccc1=O |
CHEMBL4943705 | COCc1nc(OC)cc(N2CCC(C(N)=O)(c3ccccc3)CC2)n1 | [C][O][C][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] | c18nc5cc6n1.N16CCC79CC1.c19ccccc1.C7(N)=O.CO4.C48.O5C |
CHEMBL4943706 | CC(C)CN1CC2(CCN(c3nccc(N4CCC[C@H](O)C4)n3)CC2)CC1=O | [C][C][Branch1][C][C][C][N][C][C][Branch2][Ring1][P][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][Branch1][N][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][=O] | N17CC2(CCN5CC2)CC1=O.c15nccc6n1.N16CCCC(O)C1.CC(C)C7 |
CHEMBL4943707 | Cc1cnc(C)c(NCc2ccc(N(C)C(=O)c3ccncc3)cc2)n1 | [C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][C][=C][C][=C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=N][Ring2][Ring1][=Branch2] | Cc1cnc(C)c6n1.c19ccc7cc1.c18ccncc1.N47C.C48=O.N56.C59 |
CHEMBL4943708 | CCCNC(=O)Cc1ccc(N(Cc2ccccc2C)C(=O)c2cccs2)cc1 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c19ccc7cc1.c1%10ccccc1C.c18cccs1.C3(=O)C9.CCC5.N467.C48=O.N35.C6%10 |
CHEMBL4943709 | CC[C@H](NS(=O)(=O)c1ccnn1CC)c1cc(C)ccn1 | [C][C][C@H1][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1] | S3(=O)(=O)c1ccnn14.c15cc(C)ccn1.CCC25.N23.C4C |
CHEMBL4943710 | CC(=O)Nc1ccc(Oc2ccc(-c3noc(/C=C/c4ccco4)n3)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | c18ccc6cc1.c17ccc%10cc1.c1%10noc(C=9)n1.C=9c1ccco1.CC5=O.N58.O67 |
CHEMBL4943711 | O=C1C[C@H](c2ccc(F)c(F)c2F)c2cnn(Cc3ccco3)c2N1 | [O][=C][C][C@H1][Branch1][S][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][=N][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][O][N][Ring2][Ring1][Branch2] | O=C1CC(c2ccc(F)c(F)c2F)c2cnn4c2N1.c15ccco1.C45 |
CHEMBL1369728 | CCC(C)(C)c1ccc(Oc2cccc(C(=O)O)c2)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][=C][Ring1][S] | c16ccc3cc1.c14cccc5c1.CCC6(C)C.C5(=O)O.O34 |
CHEMBL1369729 | COC(=O)C[C@H]1c2ccccc2C2=C(C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC | [C][O][C][=Branch1][C][=O][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][S][C][C@@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][C][Ring1][=N][N][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O][C] | C5(=O)CC1c2ccccc2C2=C(CC(C)C3C(=O)N8C(=O)C23)N17.c18ccccc1.C67=O.CO5.O6C |
CHEMBL1369730 | CCOC(=O)C1CCCCN1Cc1ccc(C(F)(F)F)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C15CCCCN14.c16ccc7cc1.C7(F)(F)F.C25=O.CC3.O23.C46 |
CHEMBL1369980 | CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(O)c2)cn1 | [C][S][C][=N][C][=C][Branch2][Ring2][C][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][O] | N15CCc2c([nH]c3ccccc23)C1c1cccc(O)c1.c17ncc6cn1.CS7.C56 |
CHEMBL1369981 | CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccn1 | [C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | N17C(=O)C(O)=C(C6=O)C18.c16ccccc1.c18ccccn1.C5CC7.N345.CC3.C4C |
CHEMBL4943778 | O=C1CCC(=O)n2ncc(-c3ccc(Cl)cc3)c2N1 | [O][=C][C][C][C][=Branch1][C][=O][N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][N][N][Ring2][Ring1][C] | O=C1CCC(=O)n2ncc4c2N1.c14ccc(Cl)cc1 |
CHEMBL1369984 | c1ccc2c(Nc3nnc(-c4ccncc4)s3)cccc2c1 | [C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O][=C][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c1ccc2c6cccc2c1.c15nnc7s1.c17ccncc1.N56 |
CHEMBL4943870 | O=C(CCn1ccc2ccccc21)N1CCC[C@@H]1CO | [O][=C][Branch1][S][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C@@H1][Ring1][Branch1][C][O] | n14ccc2ccccc21.N13CCCC15.O=C3CC4.C5O |
CHEMBL4943871 | Cc1ccc(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1C | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C] | Cc1ccc8cc1C.C17CCN5CC1.c18noc7n1.C6(C)(C)C.C45=O.O46 |
CHEMBL4943872 | CCn1nc(CC(C)C)cc1C(=O)N1CCCC[C@@H]1CN1CCCC1 | [C][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1] | n15nc7cc14.N12CCCCC16.N13CCCC1.C7C(C)C.C24=O.CC5.C36 |
CHEMBL4943873 | O=C(Nc1cccc(F)c1)N1CCCCC[C@H]1c1ccccc1Cl | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | N13CCCCCC15.c14cccc(F)c1.c15ccccc1Cl.O=C23.N24 |
CHEMBL1372200 | CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1C1CCCCC1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1] | C3(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1C1CCCCC1.CC4.O34 |
CHEMBL1372202 | O=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][NH1][Ring1][Branch1] | c15cccc6c1.c14ccc[nH]1.C6(F)(F)F.O=C24.N23.C35 |
CHEMBL1372203 | O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c16n[nH]c7n1.c17ccccn1.O=C3C4.S46.N35 |
CHEMBL4944120 | c1cnn(Cc2ccc(CNCC3CCOCC3)cc2)c1 | [C][C][=N][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][C][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=Ring2][Ring1][Branch1] | c18ccc9cc1.C17CCOCC1.c1cnn6c1.C68.C49.N45.C57 |
CHEMBL4944121 | CC(C)c1ccc(S(=O)(=O)N2CC(=O)N(C3CCCC3)C3(CCCCC3)C2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | N14CC(=O)N6C2(CCCCC2)C1.c15ccc(S4(=O)=O)cc1.C16CCCC1.CC5C |
CHEMBL1372205 | Cc1csc2c(NC3CCN(Cc4ccccc4)CC3)ncnc12 | [C][C][=C][S][C][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][=C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1csc2c6ncnc12.C17CCN5CC1.c18ccccc1.N67.C58 |
CHEMBL1372207 | Cc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][S][C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][Ring1][=N][Branch1][Ring1][C][#N][C][#N][C][=C][Ring2][Ring1][#Branch1] | C14C2CSCC=C2C(C#N)=C(N)C1(C#N)C#N.Cc1ccc4cc1 |
CHEMBL1365841 | O=C(Oc1ccc(Cl)c2cccnc12)N1CCCCC1 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc(Cl)c2cccnc12.N14CCCCC1.O=C34.O35 |
CHEMBL4944161 | CCC(NCC1CCCS1(=O)=O)c1ccc(F)cc1F | [C][C][C][Branch1][=C][N][C][C][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.C14CCCS1(=O)=O.CCC25.N23.C34 |
CHEMBL4944162 | O=C(CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O)Nc1ccccc1C(F)(F)F | [O][=C][Branch2][Ring1][=C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S][=Branch1][C][=O][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | O=C3CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O.c14ccccc15.C5(F)(F)F.N34 |
CHEMBL4944163 | Cc1cc(C(=O)N2CC(C)(C)[C@@H]2C2CC2)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][C][C][=N][Ring2][Ring1][C] | Cc1cc4nc(C)n1.N13CC(C)(C)C15.C34=O.C15CC1 |
CHEMBL4944164 | Cc1cccc(CNS(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][S][Ring1][=C][=C][Ring2][Ring1][=Branch2] | S6(=O)(=O)c1cc7cs1.Cc1cccc8c1.N14CCCCCC1.C47=O.C58.N56 |
CHEMBL1365842 | Cc1ccc(C2=NN(C(=O)CN3CCN(C4CCS(=O)(=O)C4)CC3)C(c3ccco3)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][P][C][=N][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S] | Cc1ccc(C2=NN(C(=O)C5)C7C2)cc1.N15CCN6CC1.C16CCS(=O)(=O)C1.c17ccco1 |
CHEMBL1365843 | C=CCN1C(c2ccccc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2 | [C][=C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][/C][Ring1][O][=C][Branch1][Ring1][\C][#N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | N13C(c2ccccc2)=CSC1=C(C#N)c1nnc2n1CCCCC2.C=CC3 |
CHEMBL1365845 | COC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCC(C)C2 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][C][=C][Ring2][Ring1][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | c16c5sc2c1CCC(C)C2.c17ccc8cc1.C8(C)(C)C.C36=O.C47=O.CO3.N45 |
CHEMBL4944219 | Cc1cc(C)cc(C[C@H](C)NC(=O)CN2CCOC2=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring2][Ring1][Ring2] | Cc1cc6cc(C)c1.N15CCOC1=O.C6C4C.C3(=O)C5.N34 |
CHEMBL4944220 | C=CCN(CC(F)(F)F)C(=O)CC1CCC2(CC1)OCCO2 | [C][=C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | C16CCC2(CC1)OCCO2.C5C(F)(F)F.C3(=O)C6.C=CC4.N345 |
CHEMBL4944221 | CN(C)c1cccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)c1 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C] | N14CC2CCC(C1)N(C)C2.c15cccc6c1.CN5C.C46=O |
CHEMBL4944223 | Cc1nc2c([nH]1)CN(C(=O)c1ccc(-c3nc[nH]n3)cc1)CC2 | [C][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring2] | Cc1nc2c([nH]1)CN4CC2.c15ccc6cc1.c16nc[nH]n1.C45=O |
CHEMBL1365846 | C=C1CCC(O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C | [C][=C][C][C][C][Branch1][C][O][C][/C][Ring1][#Branch1][=C][\C][=C][/C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][/C][=C][/C][Branch1][C][C][C][Branch1][C][C][C] | C1=4CCCC2(C)C6CCC12.C=C1CCC(O)CC1=3.C=5C(C)C(C)C.C6(C)C=5.C=3C=4 |
CHEMBL1365970 | Cc1cc(S(=O)(=O)Nc2cccc(O)c2)c(C)s1 | [C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Branch1][C][C][S][Ring1][P] | Cc1cc(S3(=O)=O)c(C)s1.c14cccc(O)c1.N34 |
CHEMBL1365971 | CCCc1cc(Nc2ccccc2OCC)n2ncnc2n1 | [C][C][C][C][C][=C][Branch1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring1] | c17cc5n2ncnc2n1.c16ccccc14.CCC7.N56.O34.C3C |
CHEMBL1367676 | COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][C@@][Ring2][Ring1][Branch1][Br... | N17C(=O)C2C%10N3C(=O)CN8C(=O)C3(C)C2C1=O.c19ccc%11cc1.c1%10ccc(C)o1.c1%11ccccc1.C6(=O)C7.CO6.C89 |
CHEMBL1367677 | N#Cc1nc(-c2ccccc2)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16ccccc1.c15ccco1.N34.C35 |
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