ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945514 | Cc1cccc(NC(=O)CNC(=O)C2CCCCC2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cccc6n1.C17CCCCC1.C3(=O)C5.C47=O.N36.N45 |
CHEMBL4945515 | Cc1cc(C(=O)N2CCOC3(CCS(=O)(=O)CC3)C2)sc1C | [C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Ring1][=N][S][C][=Ring2][Ring1][Ring2][C] | N14CCOC2(CCS(=O)(=O)CC2)C1.Cc1cc5sc1C.C45=O |
CHEMBL4945516 | CC(C)NC(=O)N1C[C@H](c2nc(-c3ccc(F)cc3)no2)C2(CCOCC2)C1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | N15CC7C2(CCOCC2)C1.c18ccc(F)cc1.c17nc8no1.CC6C.C45=O.N46 |
CHEMBL4945517 | CCn1ncc(NC(=O)Cn2cc(-c3ncc(F)c(NC)n3)cn2)n1 | [C][C][N][N][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][S][C][=N][C][=C][Branch1][C][F][C][Branch1][Ring1][N][C][=N][Ring1][=Branch2][C][=N][Ring1][=C][=N][Ring2][Ring1][#Branch1] | c19ncc(F)c6n1.n17ncc5n1.n18cc9cn1.C4(=O)C8.CC7.N45.N6C |
CHEMBL4945518 | O=C(NC[C@H]1CCCO1)N1CCc2[nH]c(-c3ccccc3)nc2C1 | [O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring1][#C] | N15CCc2[nH]c8nc2C1.c18ccccc1.C17CCCO1.O=C45.N46.C67 |
CHEMBL1366140 | CCc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][S][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][N][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][P] | c18nnc(C)c2c(C)n%12nc12.c1%10ccc%11cc1.C19CCCN8C1.c1%12ccccc1.C69=O.CC%10.C7%11.N67 |
CHEMBL1366141 | O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] | c15nc6nc2ccccc12.O=S4(=O)c1ccc(Cl)cc1.N14CCN5CC1.c16ccc(Cl)cc1 |
CHEMBL4944917 | OC[C@H]1CCCN(CCNCc2ccc(F)c(F)c2)C1 | [O][C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][C] | c17ccc(F)c(F)c1.C16CCCN3C1.C3C4.OC6.N45.C57 |
CHEMBL4944918 | Cn1cc([C@H]2C[C@@H]2C(=O)N2CCc3c(C#N)cccc32)cn1 | [C][N][C][=C][Branch2][Ring1][O][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Ring1][Branch2][Ring1][O][C][=N][Ring2][Ring1][Branch1] | N14CCc2c(C#N)cccc21.Cn1cc6cn1.C16CC15.C45=O |
CHEMBL4944919 | CC1(C)C[C@H](NCC(=O)Nc2sccc2C#N)C(C)(C)O1 | [C][C][Branch1][C][C][C][C@H1][Branch1][P][N][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1(C)CC6C(C)(C)O1.c15sccc1C#N.C4C3=O.N46.N35 |
CHEMBL4944920 | CCOc1cc(CNCc2ccoc2)ccc1O[C@@H](C)C(=O)N(C)C | [C][C][O][C][=C][C][Branch1][O][C][N][C][C][C][=C][O][C][=Ring1][Branch1][=C][C][=C][Ring1][=C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c16cc%10ccc17.c1%11ccoc1.C5(C)C3=O.N3(C)C.CC4.O46.C8%10.N89.C9%11.O57 |
CHEMBL4944921 | CC1(C)CC(=O)C2(Cc3ccccc3N3CCN(c4cccc(Cl)c4)C[C@H]32)C(=O)C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C@H1][Ring1][=N][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][=N] | CC1(C)CC(=O)C2(Cc3ccccc3N3CCN5CC32)C(=O)C1.c15cccc(Cl)c1 |
CHEMBL4944922 | O=C(c1ccc2nccn2c1)N1CCN(c2cnccn2)CC1 | [O][=C][Branch1][=C][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15ccc2nccn2c1.N13CCN4CC1.c14cnccn1.O=C35 |
CHEMBL1366275 | CC(=O)NC(Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | c19ccc%10cc1.C17CCN5CC1.c18cccc(C)c1.C6(C9)C4=O.CC3=O.C%10(C)C.C58=O.N36.N47 |
CHEMBL1366400 | Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c6c1.C3(=O)CCC7=O.c17cccs1.C4(=O)C5.N46.O35 |
CHEMBL1366401 | Cc1n[nH]c(C)c1C(=O)CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | C3(=O)CC1(O)C(=O)N(CC4)c2ccc(Br)cc21.Cc1n[nH]c(C)c13.c14ccccc1 |
CHEMBL4944929 | Cc1n[nH]c(C)c1[C@H](C)NC(=O)Cn1cccn1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1n[nH]c(C)c15.n14cccn1.C2(=O)C4.C35C.N23 |
CHEMBL4944931 | Cc1cccc(OCC(=O)N2CCCN(c3cc(=O)n(C)c(=O)n3C)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][Ring1][P][=C][Ring2][Ring1][O] | c17cc(=O)n(C)c(=O)n1C.N14CCCN7CC1.Cc1cccc6c1.C5C4=O.O56 |
CHEMBL4944933 | COc1ccc(-c2nc3ccc(C(=O)NC[C@H]4CCCO4)cc3nc2-c2ccc(OC)c(OC)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][=N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][O][C] | c1%14nc2ccc%12cc2nc16.c17ccc%14cc1%10.c16ccc8c9c1.C1%13CCCO1.C5%12=O.CO7.N5%11.C%11%13.O8C.O9C.O%10C |
CHEMBL1366405 | CC(C)(C)c1ccc(C(=O)NN2C(=O)CSC2=S)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][=S][C][=C][Ring1][S] | C3(=O)NN1C(=O)CSC1=S.c14ccc3cc1.CC4(C)C |
CHEMBL1366536 | COc1ccc(Cc2noc(CN3CCCN(Cc4ccc(F)cc4)CC3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N][O][C] | c15ccc%11cc16.N17CCCN8CC1.c1%12ccc(F)cc1.c19noc%10n1.CO5.C9%11.C7%10.C8%12.O6C |
CHEMBL4944946 | OCCN(CCO)Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1 | [O][C][C][N][Branch1][Ring2][C][C][O][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c17ccc8cc1.c16c[nH]nc17.c18ccccc1.OCC3.N345.C4CO.C56 |
CHEMBL4944947 | CC1COC(CO)CN1c1cc(C(F)(F)F)nc(-c2cccnc2)n1 | [C][C][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S] | CC1COC4CN13.c13cc5nc6n1.c16cccnc1.C5(F)(F)F.C4O |
CHEMBL4944948 | CCc1nnc(CNc2nc3c(s2)c(C)nn3C)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][S][Ring1][P] | c15nc2c(s1)c(C)nn2C.c16nnc7s1.CC6.C47.N45 |
CHEMBL4944949 | Cc1nnc2n1CCN(C(=O)c1nccc3ccccc13)C2 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | Cc1nnc2n1CCN4C2.c15nccc2ccccc12.C45=O |
CHEMBL4944950 | COc1ccccc1C(=O)NC(C(=O)NCC1CN(C)CCO1)C(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][Branch1][C][C][C] | c14ccccc17.C5(C3=O)C(C)C.C18CN(C)CCO1.C27=O.CO4.N25.N36.C68 |
CHEMBL4944951 | Cc1csc([C@H](C)NC(=O)c2cc3ncc(CCO)cn3n2)n1 | [C][C][=C][S][C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][C][Branch1][Ring2][C][C][O][=C][N][Ring1][=Branch2][N][=Ring1][N][=N][Ring2][Ring1][=Branch1] | c16cc2ncc8cn2n1.Cc1csc7n1.C57C.C46=O.C8CO.N45 |
CHEMBL4944952 | CCOC(=O)N1CCN(C(=O)[C@H](CC(C)C)NC(=O)NCc2ccc(C)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2] | C5(=O)C9CC(C)C.N14CCN5CC1.c1%11ccc(C)cc1.C34=O.C67=O.CC8.O38.N69.N7%10.C%10%11 |
CHEMBL1366537 | COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc7cc15.c17nc(C#N)c6o1.N16CCCCCC1.CO4.O5C |
CHEMBL1366538 | CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(S(N)(=O)=O)ccc21 | [C][C][C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][Branch2] | n16c7nc2cc(S(N)(=O)=O)ccc21.c15cc(C)on1.CCCC6.C4C3=O.S47.N35 |
CHEMBL1366664 | Cc1cc(Cl)ccc1C(=O)C1CCCN(C2CCSCC2)C1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][C][C][S][C][C][Ring1][=Branch1][C][Ring1][N] | Cc1cc(Cl)ccc15.C14CCCN3C1.C13CCSCC1.C45=O |
CHEMBL1366665 | Cc1cccnc1NC(=O)Nc1cccc2ccccc12 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.Cc1cccnc15.C34=O.N35.N46 |
CHEMBL1366666 | COc1ccc(Nc2c(-c3ccco3)nc3cccc(C)n23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][C][=C][C][=C][Branch1][C][C][N][Ring1][#C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c15c7nc2cccc(C)n12.c14ccc6cc1.c17ccco1.CO4.N56 |
CHEMBL1366667 | O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](CCCCO)N1 | [O][=C][Branch1][C][O][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][C][C][C][O][N][Ring2][Ring1][C] | C14Cc2c([nH]c3ccccc23)C(CCCCO)N1.O=C4O |
CHEMBL1366668 | CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@H]2[C@H]1O | [C][N][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][N][C][C@@H1][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring1][=N][C@H1][Ring2][Ring1][Ring2][O] | C14C(O)C5C2OC3(O)C(=O)CC(C)OC3OC2C1O.CN4.N5C |
CHEMBL1366669 | CC(=O)c1cccc(S(=O)(=O)NCC(C)(C)N2CCOCC2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c16cccc(S5(=O)=O)c1.N14CCOCC1.C3C4(C)C.CC6=O.N35 |
CHEMBL4944983 | CCC#CCN1CCC(CNC(=O)c2ccsc2)CC1 | [C][C][C][#C][C][N][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][#C] | N14CCC7CC1.CCC#CC4.c16ccsc1.C36=O.C57.N35 |
CHEMBL4944984 | Cc1ccc2sc(C(=O)N3CC(OCC(=O)N(C)C)C3)cc2c1 | [C][C][=C][C][=C][S][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2sc8cc2c1.N14CC7C1.C6C5=O.C48=O.N5(C)C.O67 |
CHEMBL4944985 | CC1CN(C)CC(C)N1C(=O)c1ccc(-n2cc(Br)cn2)nn1 | [C][C][C][N][Branch1][C][C][C][C][Branch1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][N][=N][Ring1][N] | CC1CN(C)CC(C)N13.c14ccc5nn1.n15cc(Br)cn1.C34=O |
CHEMBL4944986 | COc1ccc(C(=O)NCc2cnc(C)cn2)cc1OC1CCN(C(C)C)CC1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring1][P][O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2] | c15ccc9cc16.c1%10cnc(C)cn1.C14CCN8CC1.C39=O.C8(C)C.CO5.N37.C7%10.O46 |
CHEMBL4944987 | C=CCN(CC(=O)N1CCNC1=O)CC(F)(F)F | [C][=C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O][C][C][Branch1][C][F][Branch1][C][F][F] | N12CCNC1=O.C5C(F)(F)F.C4C2=O.C=CC3.N345 |
CHEMBL1366670 | COc1ccc(C(=O)NN=C(S)NC2CCCCC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c13ccc6cc14.C6(=O)NN=C(S)N5.C15CCCCC1.CO3.O4C |
CHEMBL1366671 | CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C] | c18sc%10cc17.c1%10ccccc1.c19nnnn1C.C4(=O)C6.C38=O.CC5.O35.N47.S69 |
CHEMBL1366789 | COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@@H]23)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][O][C][=Branch1][C][=O][N][/N][=C][/C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][C@H1][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][=Branch2][Ring2][... | C6(=O)NN=C1CC(O)C(O)C2C1CCC1C(=O)N%10C(=O)C12.c1%10ccc(F)cc1F.c18ccc9cc1.CO8.C79.O67 |
CHEMBL1366791 | Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c32)c1C | [C][C][O][C][=C][Branch2][Ring2][=N][C][Branch1][C][C][=C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][=Ring2][Ring1][Ring2][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][C] | Cc1oc2c(c(C)cc3oc(=O)c8c(C)c32)c1C.C8C4=O.C6C5=O.C7C(=O)O.N46.N57 |
CHEMBL4944998 | Cc1ccc(CNC(=O)NCC2CCC(O)C2)s1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][O][C][Ring1][=Branch1][S][Ring1][P] | Cc1ccc7s1.C18CCC(O)C1.C34=O.C57.N35.N46.C68 |
CHEMBL4944999 | Cn1nncc1NC(=O)N1Cc2cccnc2N2CCC[C@@H]2C1 | [C][N][N][=N][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=C] | N14Cc2cccnc2N2CCCC2C1.Cn1nncc15.C34=O.N35 |
CHEMBL4945000 | CCn1ncc(-c2cc(C3CC3)nc(N)c2C#N)c1C | [C][C][N][N][=C][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][C][N][=C][Ring1][#Branch2][C][#N][=C][Ring1][P][C] | c16cc5nc(N)c1C#N.n14ncc6c1C.C15CC1.CC4 |
CHEMBL4945001 | O=C(NCc1nc2c(s1)COCC2)c1ccc2c(c1)CCCC2 | [O][=C][Branch2][Ring1][C][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | c15ccc2c(c1)CCCC2.c16nc2c(s1)COCC2.O=C35.N34.C46 |
CHEMBL1366926 | CN(C)c1ccc(-c2cc(N(C)Cc3ccco3)ncn2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=N][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c18cc5ncn1.c17ccco1.CN6C.N45C.C47 |
CHEMBL1366927 | CN1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c15cc(=O)oc2ccc(Cl)cc12.CN1CCN4CC1.C45 |
CHEMBL1366928 | O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1 | [O][=C][Branch2][Ring1][=C][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][O][C][C][O][C][Ring1][=N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | O=C4C1=C(O)C(=O)N5C16.c16ccccn1.c14cccs1.C5C2.C3CO.O23 |
CHEMBL1366929 | Cc1noc(C)c1COc1ccc(C(=O)NCc2ccccn2)cc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | Cc1noc(C)c19.c15ccc7cc1.c18ccccn1.C37=O.C49.O45.N36.C68 |
CHEMBL4945011 | Cc1c(C(=O)NC2CC(C(=O)O)c3ccccc32)ccn1C | [C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][N][Ring2][Ring1][Ring2][C] | N4C1CC(C(=O)O)c2ccccc21.Cc1c5ccn1C.C45=O |
CHEMBL4945012 | CCS(=O)(=O)C[C@H](C)N(C)c1cc(C)nc(C)n1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2] | CCS(=O)(=O)CC2C.c13cc(C)nc(C)n1.N23C |
CHEMBL4945013 | O=C(NC[C@H]1CCCO1)c1cccc(NC(=O)c2nnc(COc3ccccc3)s2)c1 | [O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c1%12cccc%10c1.c1%11nnc5s1.c18ccccc1.C1%13CCCO1.O=C4%12.C6%11=O.N49.C9%13.N6%10.C75.O78 |
CHEMBL1366930 | Cc1ccc(SCCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | Cc1ccc9cc1.c16ccccc18.C17CCCCC1.C5CC3=O.C48=O.S59.N36.N47 |
CHEMBL1367050 | O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O | [O][=C][Branch2][Ring2][#Branch2][N][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | S3(=O)(=O)c1ccccc16.O=C5NNC4=O.C14CCN3CC1.c15ccccc1O.C6(F)(F)F |
CHEMBL1367051 | Cc1c(C=O)c2ccccn2c1C(=O)c1ccccc1Cl | [C][C][C][Branch1][Ring1][C][=O][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1c(C=O)c2ccccn2c13.c14ccccc1Cl.C34=O |
CHEMBL4945040 | COc1c(C)ncnc1N1CCC[C@H]1c1cccnc1 | [C][O][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c12c3ncnc1C.N13CCCC14.c14cccnc1.CO2 |
CHEMBL4945041 | Cn1cc(C(=O)N2CCC[C@H](c3nccn3CC3CCC3)C2)ccc1=O | [C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][Ring2][C][Ring1][S][C][=C][C][Ring2][Ring1][Branch2][=O] | Cn1cc5ccc1=O.N14CCCC8C1.c18nccn16.C17CCC1.C45=O.C67 |
CHEMBL4945042 | C[C@@H](CC(=O)NC(CO)CO)c1ccccc1Br | [C][C@@H1][Branch1][=C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.CC4CC2=O.C3(CO)CO.N23 |
CHEMBL4945043 | C=CCNC(=NC1CCOCC1)NCCc1ccccc1OCC | [C][=C][C][N][C][=Branch1][#Branch2][=N][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C] | N4C(=NC1CCOCC1)N5.c16ccccc13.C=CC4.C5C6.O23.C2C |
CHEMBL1365613 | COC(=O)C1(Cc2cc(-c3ccc(Cl)cc3)no2)CCN(C(=O)OC(C)(C)C)CC1 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch2] | C18%10CCN6CC1.c1%11ccc(Cl)cc1.c19cc%11no1.C7(C)(C)C.C48=O.C56=O.CO4.C9%10.O57 |
CHEMBL1365740 | CCC1CCCCN1C(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][Branch1] | c16cccc(S4(=O)=O)c1.c15cc8ccc1Cl.C17CCCCN13.C8(F)(F)F.C36=O.CC7.N45 |
CHEMBL1365741 | O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccn1 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][=S][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | N16C(=O)C=5SC1=S.O=C3CCC6.C=5c1cccs1.c14ccccn1.N34 |
CHEMBL4945057 | O=C(NCc1noc(-c2ccco2)n1)c1cnn[nH]1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][N][=N][NH1][Ring1][Branch1] | c16noc7n1.c17ccco1.c15cnn[nH]1.O=C35.N34.C46 |
CHEMBL4945058 | COCCn1ccc(NC(=O)NC2CCC(C)(C)CC2)n1 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring1][P] | C17CCC(C)(C)CC1.n18ccc6n1.C5C8.C34=O.CO5.N36.N47 |
CHEMBL4945059 | CC(C)(C)n1cc(CN2c3ccccc3C[C@@H]2CO)cn1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C][O][C][=N][Ring1][P] | N14c2ccccc2CC16.n15cc7cn1.CC5(C)C.C47.C6O |
CHEMBL4945060 | O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc2ccccc12 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2ccccc12.c14cccc6c1.N16CCCC1=O.O=C35.N34 |
CHEMBL4945061 | Cc1cc(=O)c(OCC(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c[nH]1 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][NH1][Ring2][Ring1][#C] | Cc1cc(=O)c6c[nH]1.N14CCN7CC1.c19ccc(Cl)cc1.c18ccccc1.C5C4=O.C789.O56 |
CHEMBL4945062 | CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)c2cccnc2O)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c14cccnc1O.C16CCCN13.CC5(C)C.C34=O |
CHEMBL4945063 | O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C@H1][C][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][C][Ring2][Ring1][#Branch1] | S6(=O)(=O)c1c[nH]c8c1.c17ccc(F)cc1F.C19CCCN6C1.N15CCCCCC1.O=C49.C58=O.N47 |
CHEMBL1365742 | CCCNC(=O)N1CCCC(C(N)=O)C1 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | N13CCCC5C1.CCC4.C23=O.C5(N)=O.N24 |
CHEMBL1365743 | CCc1ccc(-c2nc(-c3cc4ccccc4oc3=O)sc2C)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][=C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][S][C][=Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | c17cc2ccccc2oc1=O.c15ccc6cc1.c16nc7sc1C.CC5 |
CHEMBL1365744 | COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)COc4ccccc4Cl)CC3)nc2s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][P][N][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N] | c1%11nn2c(=O)cc%10nc2s1.c17ccccc1%11.N19CCN5CC1.c18ccccc1Cl.C5(=O)C6.CO7.C9%10.O68 |
CHEMBL1365745 | CC(=O)CC(=O)Nc1ccc(Cl)cn1 | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c13ccc(Cl)cn1.CC(=O)CC2=O.N23 |
CHEMBL1365877 | COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CC(C)CC(C)C2)ccc1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][S][C] | S5(=O)(=O)c1cc7ccc1C.N13CC(C)CC(C)C1.c14ccccc16.C37=O.CO4.N56 |
CHEMBL1365878 | COc1cc2c(cc1NS(=O)(=O)c1cccc(C#N)c1)n(C)c(=O)n2C | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C] | c13cc2c(cc15)n(C)c(=O)n2C.S4(=O)(=O)c1cccc(C#N)c1.CO3.N45 |
CHEMBL4945081 | CC(C)NC(=O)[C@H](C)Oc1ccc(C(N)=O)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c14ccc6cc1.C2(=O)C3C.CC5C.C6(N)=O.N25.O34 |
CHEMBL4945082 | Cc1ccccc1CN1CCCN(C(=O)c2ccncc2Cl)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | N14CCCN3CC1.Cc1ccccc16.c15ccncc1Cl.C35=O.C46 |
CHEMBL4945083 | CC1CN(C(=O)c2ccc3c(c2)C(C)(C)CO3)C1 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][Branch2][C][Ring1][P] | c15ccc2c(c1)C(C)(C)CO2.CC1CN4C1.C45=O |
CHEMBL4945084 | COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(Cl)s3)nc12 | [C][O][C][=C][C][=C][Branch1][C][C][C][S][C][Branch2][Ring1][N][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][C][Ring2][Ring1][O][=Ring2][Ring1][=Branch1] | c15ccc(C)c2sc8nc12.N17CCOCC1.c19ccc(Cl)s1.N468.C6C7.C49=O.CO5 |
CHEMBL1366001 | COc1cc(CN(C(=O)COc2ccc(Cl)c(C)c2)c2ccccn2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C] | c15cc%11cc7c18.c16ccc(Cl)c(C)c1.c1%10ccccn1.C3(=O)C4.N39%10.CO5.C9%11.O46.O7C.O8C |
CHEMBL1366002 | COc1cccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][O][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2] | c16cccc9c1.N15CCN7CC1.c17ccc(F)cc1.c19cc8no1.C58=O.CO6 |
CHEMBL1366003 | CCCc1cnc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nc1 | [C][C][C][C][=C][N][=C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][#Branch2] | c18cnc6nc1.N16CCN5CC1.c17c9noc1C.c19ccccc1.CCC8.C57=O |
CHEMBL4945100 | Cc1cccc(O[C@@H]2CNCCOC2)n1 | [C][C][=C][C][=C][C][Branch1][O][O][C@@H1][C][N][C][C][O][C][Ring1][#Branch1][=N][Ring1][=C] | Cc1cccc3n1.C14CNCCOC1.O34 |
CHEMBL4945102 | Cc1nnc(CNC(=O)c2cc(=O)[nH]c3cc(F)ccc23)o1 | [C][C][=N][N][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][N][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | c16cc(=O)[nH]c2cc(F)ccc12.Cc1nnc7o1.C46=O.C57.N45 |
CHEMBL1366005 | CCOc1cccc(CNCc2cccnc2)c1OCc1ccccc1 | [C][C][O][C][=C][C][=C][C][Branch1][N][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc9c16.c1%10cccnc1.c1%11ccccc1.CC3.O35.C79.N78.C8%10.O46.C4%11 |
CHEMBL1366268 | CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCCN(C)CC3)c2c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=N][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][C] | c18sc2nc9nc7c2c1C.N17CCCN(C)CC1.c1%10ccccc1.C48=O.CC5.O45.C69.S6%10 |
CHEMBL1366391 | CC(C)N(CC(N)=O)C(=O)Cc1coc2cc3c(cc12)CCC3 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][#Branch1] | c17coc2cc3c(cc12)CCC3.C6C(N)=O.C4(=O)C7.CC5C.N456 |
CHEMBL1366392 | CCc1ccccc1-n1c(C)nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | n19c(C)nc2cc6ccc21.c17ccccc19.c18ccc(Cl)cc1.C46=O.C5C8.CC7.N45 |
CHEMBL4945118 | CCc1ccc(CNCCN2CCC[C@H](CO)C2)nc1 | [C][C][C][=C][C][=C][Branch1][P][C][N][C][C][N][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][N][=C][Ring2][Ring1][C] | c18ccc6nc1.N15CCCC7C1.C4C5.CC8.C36.N34.C7O |
CHEMBL4945119 | Cc1noc(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(c1cnccn1)C2 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | N13CC2CCC1CN4C2.Cc1noc(C)c15.c14cnccn1.C5CC3=O |
CHEMBL4945120 | OCCOCCNCc1cccc(Cl)c1 | [O][C][C][O][C][C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.OCC2.C3C4.O23.N45.C56 |
CHEMBL4945121 | CC(C)(C)[C@@]1(O)NS(=O)(=O)c2cccc(Cl)c21 | [C][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][=N] | CC(C)(C)C1(O)NS(=O)(=O)c2cccc(Cl)c21 |
CHEMBL4945122 | CCN1C[C@@H](c2ccccc2)CC2(CCN(Cc3csc(NC)n3)CC2)C1 | [C][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][S][C][Branch1][Ring1][N][C][=N][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][=Branch2] | N14CC8CC2(CCN5CC2)C1.c18ccccc1.c17csc6n1.CC4.C57.N6C |
CHEMBL4945123 | O=C(Nc1cc(F)ccc1F)N1Cc2cccn2-c2ccccc21 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N14Cc2cccn2-c2ccccc21.c15cc(F)ccc1F.O=C34.N35 |
CHEMBL4945124 | O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(Cl)c2c(c1)OCCCO2 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2] | c16cc(Cl)c2c(c1)OCCCO2.c15cccc(S4(=O)=O)c1.N4C1=NCCC1.O=C36.N35 |
CHEMBL4945125 | CN1CCC[C@@]2(CCN(C(=O)c3ccc(OCC(F)F)nc3)C2)C1 | [C][N][C][C][C][C@@][Branch2][Ring1][S][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] | CN1CCCC2(CCN4C2)C1.c17ccc6nc1.C5C(F)F.C47=O.O56 |
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