ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945611 | CCc1nc(C)c(C(=O)N2CCCn3nc(-c4ccccc4)nc32)o1 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][Ring1][#C][O][Ring2][Ring1][#Branch1] | N15CCCn2nc8nc21.c17nc(C)c6o1.c18ccccc1.C56=O.CC7 |
CHEMBL1365364 | CC1CCCCN1C(=O)CSc1nc2ccccc2[nH]1 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.CC1CCCCN13.C3(=O)C4.S45 |
CHEMBL1365366 | O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N] | c15ccc6c(Cl)c1.c17ccc(F)cc1.c18nnnn17.N16CCOCC1.O=C3C4.S48.N35 |
CHEMBL1365367 | COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][C][=C][S][C][=Ring1][Branch1][Br][C][=Ring2][Ring1][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][N][Ring2][Ring1][S][C][=Br... | C19%13C2c3cc%10n%12c3CC2CN18.c1%14ccccc1.c16ccsc1Br.c1%11ccccc1.N17CCCC1.C59=O.C7%10=O.C8%11=O.CO5.C%13%14.C%126 |
CHEMBL1365368 | COc1ccc(NC(=O)Nc2cccc3c2O[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][Branch1][C][C][C][N][Branch1][#Branch1][C@H1][Branch1][C][C][C][O][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring2][Ring1... | c1%10cccc2c1OC%12C(C)CN%11C2=O.c16ccc9cc1.S8(C)(=O)=O.C%11(C)CO.C45=O.N78C.CO6.N49.N5%10.C7%12 |
CHEMBL1365369 | Cc1cc(Cl)nc(-n2nc(C)cc2C)n1 | [C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][=C] | Cc1cc(Cl)nc3n1.n13nc(C)cc1C |
CHEMBL1365496 | Cc1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc5cc1.C17CCS(=O)(=O)C1.c18cccs1.C4C3=O.N367.O45.C68 |
CHEMBL4945618 | Cc1cnc(N)c(S(=O)(=O)N(C)Cc2nnc[nH]2)c1 | [C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1cnc(N)c(S4(=O)=O)c1.c15nnc[nH]1.N34C.C35 |
CHEMBL4945619 | Cc1ccc(F)cc1Cc1nc([C@H](O)c2ccccc2)nn1CCO | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][C][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=N][C][C][O] | Cc1ccc(F)cc16.c14nc5nn13.c17ccccc1.C57O.C3CO.C46 |
CHEMBL1365498 | CC(C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c1%11ccc(S9(=O)=O)cc1.c1%10ccccc1.C6(=O)C7.CC8C.C45=O.C3%11=O.N48.N56.O37.N9%10 |
CHEMBL4945638 | CN(Cc1cccn1-c1ncccn1)C[C@H]1CCCCO1 | [C][N][Branch1][P][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C@H1][C][C][C][C][O][Ring1][=Branch1] | c15cccn16.c16ncccn1.C14CCCCO1.CN23.C25.C34 |
CHEMBL4945639 | Cc1cc(C)n(-c2ccc(-c3nnc(-c4cc5cc(Oc6ccccc6)ccc5[nH]4)s3)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][S][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][NH1][Ring1][S][S][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][N][=Ring2][Ring1][P] | c1%10cc2cc7ccc2[nH]1.Cc1cc(C)n9n1.c19ccc%11cc1.c1%11nnc%10s1.c18ccccc1.O78 |
CHEMBL4945640 | COC(=O)c1ccc2c(c1)CCCCN2Cc1cn(C)nn1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch2][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] | c15ccc2c(c1)CCCCN24.c16cn(C)nn1.C35=O.CO3.C46 |
CHEMBL4945641 | Cc1cccc(OCc2nc(C)c(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)s2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][O][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch2][S][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N] | c18sc2c(c1C#N)CCC(C)C2.Cc1cccc7c1.c1%10nc(C)c9s1.C59=O.O67.C6%10.N58 |
CHEMBL4945642 | O=c1[nH]c2cccc(N3CCN(Cc4ccncc4F)CC3)c2[nH]1 | [O][=C][NH1][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1] | O=c1[nH]c2cccc6c2[nH]1.N16CCN5CC1.c17ccncc1F.C57 |
CHEMBL4945643 | CCOc1ccc(CNC(=O)c2cnc(N3CCCCCC3)nc2N)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch2] | c19cnc8nc1N.c16ccc%10cc1.N18CCCCCC1.C49=O.CC5.O56.C7%10.N47 |
CHEMBL4945644 | C=CCNC(=O)C1Cc2ccccc2N2CCN(CC(=O)N3CCCC3)CC12 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1][Ring1][=C] | C18Cc2ccccc2N2CCN7CC12.N15CCCC1.C7C5=O.C=CC6.C48=O.N46 |
CHEMBL4945645 | COc1ccc([C@@H](C)NS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Ring1][N][C][=C][Ring2][Ring1][Branch2] | S7(=O)(=O)c1cccc8c1.c15ccc9cc1.N14CCC1.C69C.C48=O.CO5.N67 |
CHEMBL4945646 | Cn1cc(CC(=O)NCc2ccccc2Cl)c2cccnc21 | [C][N][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1cc5c2cccnc21.c16ccccc1Cl.C5C3=O.N34.C46 |
CHEMBL1365501 | CC(=O)c1c(-c2ccc(C)cc2)nc2c3ccccc3ccn12 | [C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring2][Ring1][Ring2][Ring1][#Branch2] | c14c5nc2c3ccccc3ccn12.c15ccc(C)cc1.CC4=O |
CHEMBL1365502 | O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 | [O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | c18nnc9n17.c15ccc6cc1.c17ccccc1.N16CCOCC1.O=C3C4.C19CC1.S48.N35 |
CHEMBL1365503 | O=C(NCc1ccc(Cl)cc1)NC1COc2ccccc2C1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16COc2ccccc2C1.c17ccc(Cl)cc1.O=C34.N35.C57.N46 |
CHEMBL1365622 | COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(OC)c(OC)c2OC)s1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][N+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][S][Ring2][Ring1][#Branch1] | c17n[n+](-c2ccccc2)c9s1.c19ccc4c5c16.c13ccc(C)cc18.CO3.N78.O4C.O5C.O6C |
CHEMBL4945656 | C[C@@H](COc1ccccc1F)NC(=O)NC1CCC(O)CC1 | [C][C@@H1][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c15ccccc1F.C17CCC(O)CC1.CC6C4.C23=O.O45.N26.N37 |
CHEMBL4945657 | CCNC(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](N1CCN(C)CC1)CC2 | [C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C@@H1][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N] | c16nn7c2c1CC5CC2.N15CCN(C)CC1.c18ccccc1.C36=O.CC4.N34.C78 |
CHEMBL4945658 | CCCn1cnnc1CN(C)CCC(F)(F)F | [C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F] | n14cnnc15.C3CC(F)(F)F.CCC4.N23C.C25 |
CHEMBL4945659 | Cc1ncc(-c2ccc(C)c(S(=O)(=O)NCc3csc(C)n3)c2)o1 | [C][C][=N][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1] | c17ccc(C)c(S5(=O)=O)c1.Cc1ncc7o1.c16csc(C)n1.N45.C46 |
CHEMBL4945660 | O=C(c1cc2occc2c(Nc2ccc(F)cc2)n1)N1CCN(C2CCCCC2)CC1 | [O][=C][Branch2][Ring1][N][C][=C][C][O][C][=C][C][=Ring1][Branch1][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][P][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N] | c17cc2occc2c4n1.c15ccc(F)cc1.N13CCN6CC1.C16CCCCC1.O=C37.N45 |
CHEMBL1365624 | CC1(C)Cc2cccc(OCC(=O)Nc3ccccc3N3CCOCC3)c2O1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][O] | CC1(C)Cc2cccc6c2O1.c17ccccc18.N18CCOCC1.C5C4=O.O56.N47 |
CHEMBL1365625 | O=c1c2[nH]c3ccccc3c2nc(SCc2ccccc2F)n1-c1ccc(F)cc1 | [O][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=c1c2[nH]c3ccccc3c2nc7n16.c15ccccc1F.c16ccc(F)cc1.S47.C45 |
CHEMBL4945671 | O=C(NCc1cccs1)N1CC(F)C1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][Branch1][C][F][C][Ring1][Branch1] | c15cccs1.N13CC(F)C1.O=C23.N24.C45 |
CHEMBL4945672 | C[C@](NC(=O)CCc1ccsc1)(C(N)=O)c1cccc(Cl)c1 | [C][C@][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.CC34C(N)=O.C2(=O)CC5.c15ccsc1.N23 |
CHEMBL4945673 | CCN(c1ccnc(N)n1)C1CCCC1 | [C][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | c13ccnc(N)n1.C14CCCC1.N234.CC2 |
CHEMBL4945674 | COc1cccc(C(=O)N2C[C@@H]3CC[C@H]2CN(Cc2c(C)noc2C)C3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch2] | N14CC2CCC1CN6C2.c15cccc7c1.c18c(C)noc1C.C47=O.CO5.C68 |
CHEMBL1365627 | N#C/C(=C1\C(=O)Nc2c(Cl)cc(Cl)cc21)c1nnc2n1CCCCC2 | [N][#C][/C][=Branch2][Ring1][#Branch1][=C][\C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | N#CC=3c1nnc2n1CCCCC2.C1=3C(=O)Nc2c(Cl)cc(Cl)cc21 |
CHEMBL1365629 | Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(Oc2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c3n1.c14ccccc1.O34 |
CHEMBL1365758 | Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccccc4Cl)CC3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch2][Ring1][S][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][C] | Cc1sc2ncnc5c2c1C.N15CCC6CC1.C6(=O)NNC7=O.c17ccccc1Cl |
CHEMBL4945688 | C[C@H]1CN(C(=O)c2ccc(O)nc2)CC(C)(C)O1 | [C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][P] | CC1CN3CC(C)(C)O1.c14ccc(O)nc1.C34=O |
CHEMBL4945689 | CC(C)n1ccc(C(=O)N2CCOC[C@@H]2C)n1 | [C][C][Branch1][C][C][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][Ring1][=C] | N13CCOCC1C.n15ccc4n1.CC5C.C34=O |
CHEMBL4945690 | COC1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)CC1 | [C][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][C][N][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] | c15nc6nc2c1CCNCC2.C14CCN5CC1.C16CCCC1.CO4 |
CHEMBL4945691 | NC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc2c1CCCCC2 | [N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][S][C][=C][Ring2][Ring1][=Branch2][C][C][C][C][C][Ring1][#Branch1] | c16c5sc2c1CCCCC2.c17cc8nc2ccccc12.c18ccccc1Cl.NC6=O.C47=O.N45 |
CHEMBL4945692 | CN(Cc1cc[nH]n1)S(=O)(=O)N(C)C1CCCCC1 | [C][N][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | CN2S(=O)(=O)N3C.C13CCCCC1.c14cc[nH]n1.C24 |
CHEMBL1365759 | N=C(N)Nc1nc(-c2ccccc2)c2cc(F)ccc2n1 | [N][=C][Branch1][C][N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring1][P] | c13nc4c2cc(F)ccc2n1.c14ccccc1.N=C(N)N3 |
CHEMBL1365760 | CCC(C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][#C][C][Ring2][Ring1][Ring1][=O] | n17cnc2sc(C)c(S6(=O)=O)c2c1=O.N16CCCCC1.CCC5C.C4(=O)C7.N45 |
CHEMBL1365761 | COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O][C] | c17cc%12cc8c19.c1%10ccc%11cc1.N1%11CCN6CC1.c1%13ccc(C)cc1.C5%12=O.C6%13=O.CO7.N5%10.O8C.O9C |
CHEMBL1365762 | COc1ccc(OC)c2nc(O)c(CCNC(=O)C(C)C)cc12 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][Branch1][C][O][=C][Branch1][=N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][Ring1][#C] | c14ccc5c2nc(O)c7cc12.C3(=O)C(C)C.C7C6.CO4.O5C.N36 |
CHEMBL1365763 | O=C(O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O | [O][=C][Branch1][C][O][C][N][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][Ring2][Ring1][C][=O] | n16nc4ccc1=O.N14CCN5CC1.c15ccccc1.O=C(O)C6 |
CHEMBL4935268 | Cc1nc2c(s1)CCC[C@@H]2Nc1ncnc2c1CCNCC2 | [C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][#Branch1] | Cc1nc2c(s1)CCCC2N3.c13ncnc2c1CCNCC2 |
CHEMBL4935272 | CCc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)[nH]n1 | [C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][NH1][N][=Ring2][Ring1][C] | c17c(C)cc(C)[nH]c1=O.c16cc5[nH]n1.C35=O.CC6.N34.C47 |
CHEMBL4935273 | CNCc1ccc(CNC(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)cc1 | [C][N][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][N][=C][Ring1][=N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch2] | c1%11nc(C)cc(C)n1.c19ccc%10cc1.c17cn%11nc18.C47=O.C8(C)C.CN5.C59.C6%10.N46 |
CHEMBL1365764 | CCCOc1ccc(C(O)(CCC)CCN2CCCCC2)cc1 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][Branch1][Ring2][C][C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | C6(O)(CC5)CCC.c14ccc6cc1.N15CCCCC1.CCC3.O34 |
CHEMBL1365765 | Cc1ccc2c(=O)cc(C(=O)N(Cc3ccccc3Cl)C3CCS(=O)(=O)C3)oc2c1 | [C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][O][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N] | Cc1ccc2c(=O)cc7oc2c1.c18ccccc1Cl.C16CCS(=O)(=O)C1.C47=O.N456.C58 |
CHEMBL1365888 | Cc1nc2ccc(NC(=O)N3CCSCC3)cc2s1 | [C][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C] | Cc1nc2ccc6cc2s1.N15CCSCC1.C45=O.N46 |
CHEMBL4941764 | COC(c1ccc(-c2ccc(OC3CC3)cc2)cc1)C(C)N | [C][O][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][=C][Ring1][#Branch2][C][=C][Ring1][S][C][Branch1][C][C][N] | c17ccc8cc1.c18ccc6cc1.C47C(C)N.C15CC1.CO4.O56 |
CHEMBL4941765 | C[C@@H](c1ccc(F)cc1)n1c(CN2CCN(C)CC2)n[nH]c1=O | [C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][NH1][C][Ring1][=N][=O] | c16ccc(F)cc1.n14c5n[nH]c1=O.N13CCN(C)CC1.CC46.C35 |
CHEMBL4941766 | Cc1cc(CNC(=O)[C@H](C)N2CCCC2)ccn1 | [C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][P] | Cc1cc6ccn1.C3(=O)C5C.N15CCCC1.C46.N34 |
CHEMBL4941767 | COc1cc(C(=O)N(CCO)Cc2cccs2)ccc1OC1CCN(C)CC1 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c15cc9ccc16.C14CCN(C)CC1.c1%10cccs1.C39=O.N378.C7CO.CO5.C8%10.O46 |
CHEMBL4941768 | O=C(NCCc1ccccn1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c16ccccn1.N14CCCC17.O=C34.C5C6.N35 |
CHEMBL1365889 | O=C(NCc1ccc(F)cc1)c1ccccc1OCc1ccccc1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc(F)cc1.c16ccccc14.c18ccccc1.O=C26.N25.C57.O34.C38 |
CHEMBL1365891 | Cc1ccc(C)c(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=C] | Cc1ccc(C)c6c1.c19cccnc1.c18csnn1.C59C4=O.C17CCCC1.N356.C38=O.N47 |
CHEMBL1365892 | Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] | Cc1ccc(S7(=O)=O)cc1.c18ccc2c(c1)OCO2.N17CCCC19.C6C5=O.C49=O.O46.N58 |
CHEMBL4941846 | O=C(Nc1nc(-c2ccc(Br)o2)ns1)c1ccco1 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][=N][S][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c14nc6ns1.c16ccc(Br)o1.c15ccco1.O=C35.N34 |
CHEMBL4941847 | O=C(NCCN1CCOCC1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][O][C][Branch2][Ring1][S][C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2] | c1%13c[nH]c2ccccc12.c15cccc(F)c1.N17CCOCC1.c1%11coc%12n1.O=C4%11.C6C7.N89%10.C9C%13.N46.C8%12.C%105 |
CHEMBL4941848 | O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3c(s2)CCCCCC3)CC1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | c17cc2c(s1)CCCCCC2.c16ccc2c(c1)OCO2.C18CCN5CC1.O=C48.C57=O.N46 |
CHEMBL4941849 | O=C1N(CN2CCCCC2)c2ccccc2C12OCCCCO2 | [O][=C][N][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][O][C][C][C][C][O][Ring1][#Branch1] | O=C1N(CN2CCCCC2)c2ccccc2C12OCCCCO2 |
CHEMBL4941850 | COc1ccc(C(=O)[C@@H]2CCCN2)cc1C | [C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][Ring1][=N][C] | c13ccc5cc1C.C14CCCN1.C45=O.CO3 |
CHEMBL4941851 | O=C(COc1ccc(Cl)cc1)NCc1cn(-c2cccs2)nn1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][#Branch2] | c15ccc(Cl)cc1.c17cn8nn1.c18cccs1.O=C3C4.O45.N36.C67 |
CHEMBL4941852 | CC1(C)COCCC[C@H]2CN(C(=O)Nc3cccc(F)c3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O | [C][C][Branch1][C][C][C][O][C][C][C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C@H1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][S][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][C@@H1][Ring2][Ring2][=Branch1][O] | CC1(C)COCCCC2CN4CCC2CC(=O)N7CC1O.C18CCC(F)(F)CC1.c16cccc(F)c1.C45=O.N56.C78 |
CHEMBL1365893 | NC(S)=Nc1cccc(-c2nnc(S)o2)c1 | [N][C][Branch1][C][S][=N][C][=C][C][=C][C][Branch1][O][C][=N][N][=C][Branch1][C][S][O][Ring1][=Branch1][=C][Ring1][N] | NC(S)=Nc1cccc3c1.c13nnc(S)o1 |
CHEMBL1365894 | CC(Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1nccs1 | [C][C][Branch2][Ring1][O][S][C][=N][N][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c19nnc8n1C.c17ccccc1F.CC5C4=O.c16nccs1.C8C3=O.S59.N37.N46 |
CHEMBL1365895 | O=C(O)CCC(=O)Nc1nc2nccc(-c3ccccc3)n2n1 | [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][N][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C] | c15nc2nccc6n2n1.O=C(O)CCC4=O.c16ccccc1.N45 |
CHEMBL1366017 | CCn1c(=O)c(C(=O)NCCN2CCCCC2)c(O)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n17c(=O)c6c(O)c2ccccc21.N15CCCCC1.C36=O.C4C5.CC7.N34 |
CHEMBL4941919 | CCN1CCCN(C(=O)N[C@H]2CCC[C@H]2F)CC1=O | [C][C][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][F][C][C][Ring1][S][=O] | N16CCCN3CC1=O.C15CCCC1F.C34=O.CC6.N45 |
CHEMBL4941921 | CC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CCNCC1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1] | S6(=O)(=O)c1ccc%10cc1.c19cc7ccc18.C1%10CCCCC1.N18CCNCC1.CC5C.C49=O.N45.N67 |
CHEMBL1366018 | CCOc1ccc(N2CC(c3nc4ccccc4n3CCOc3ccccc3)CC2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C] | c1%11nc2ccccc2n19.c17ccc%10cc1.N1%10CC%11CC1=O.c18ccccc1.C9C6.CC5.O57.O68 |
CHEMBL1366019 | COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)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][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc(S5(=O)=O)cc16.c17ccccc19.c19ccc8cc1.N15CCOCC1.C8(F)(F)F.C37=O.CO4.N36 |
CHEMBL1366020 | Clc1ccccc1-c1nccc(NCc2cccs2)n1 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N] | Clc1ccccc16.c16nccc4n1.c15cccs1.N34.C35 |
CHEMBL1366021 | CCc1ccccc1NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C | [C][C][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] | C4(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C.c16ccccc15.CC6.N45 |
CHEMBL1366022 | CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | [C][C][N][C][=Branch1][C][=O][C][O][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] | S8(=O)(=O)c1ccc2c(c1)OCCO2.C19CCN8CC1.C5(=O)C6.C49=O.CC7.N57.O46 |
CHEMBL4941968 | CCc1cnccc1C(=O)N(CC1CC1)CC(F)(F)F | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][F][Branch1][C][F][F] | c17cnccc15.C4C(F)(F)F.C25=O.N234.C16CC1.CC7.C36 |
CHEMBL4941969 | CC[C@@H](CC#N)NCc1cn(C(C)(C)C)nn1 | [C][C][C@@H1][Branch1][Ring2][C][C][#N][N][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][=Branch2] | CCC2CC#N.c15cn4nn1.C4(C)(C)C.N23.C35 |
CHEMBL4941970 | CCS(=O)(=O)N1CCC(N(Cc2ccc(F)cc2)C(=O)CN(C2CC2)S(=O)(=O)c2ccc(C)cc2)CC1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][#C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][R... | S7(=O)(=O)c1ccc(C)cc1.N16CCC8CC1.c1%10ccc(F)cc1.CCS6(=O)=O.C3(=O)C5.N348.N579.C19CC1.C4%10 |
CHEMBL1366024 | Fc1ccc(CN=C(S)Nc2ccc(Cl)cc2Cl)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring1] | c13ccc(Cl)cc1Cl.Fc1ccc4cc1.C4N=C(S)N3 |
CHEMBL1366144 | Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Cl)cc3)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=N][O][C][Branch2][Ring1][N][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2] | S6(=O)(=O)c1ccc(Cl)cc1.Cc1cccc8c1.c18noc7n1.N456.C5(C)C.C47 |
CHEMBL1309160 | Cc1ccc(C)c(NC(=S)N2CCCCC2CO)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=S][N][C][C][C][C][C][Ring1][=Branch1][C][O][=C][Ring2][Ring1][C] | N3C(=S)N1CCCCC14.Cc1ccc(C)c3c1.C4O |
CHEMBL4942049 | CC(C)Cc1cc(C(=O)N2C[C@H](C(C)C)[C@@H](N)C2)on1 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch2][O][N][=Ring1][S] | N13CC6C(N)C1.c15cc4on1.CC(C)C5.C34=O.C6(C)C |
CHEMBL4942050 | Cn1nccc1C(=O)Nc1ccccc1CCc1nc2ccccc2[nH]1 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c14ccccc17.Cn1nccc15.C35=O.C7C6.N34 |
CHEMBL4942051 | Cc1cc(C)cc(NC(=O)Cn2nc3c(N4CCCCCC4)nccn3c2=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][C][=C][N][Ring1][=N][C][Ring1][S][=O][=C][Ring2][Ring1][N] | n18nc2c6nccn2c1=O.Cc1cc7cc(C)c1.N16CCCCCC1.C5(=O)C8.N57 |
CHEMBL1309161 | Cn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1 | [C][N][C][=C][Branch2][Ring2][Branch1][C][N][C][C][C][Branch2][Ring1][Branch2][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][=N] | N17CCC%10CC1.Cn1cc9cn1.n1%10nccc18.c16ccccc1.C4(=O)CC5.C79.N48.O56 |
CHEMBL1309163 | CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)CC%11C5=O.N17CCN8CC1.c1%12[nH]cnc13.c14ccccc1.C9(C)(C)C.C6%12=O.C73=O.C28=O.N6%11.O29.O5%10.C%104 |
CHEMBL1309257 | O=C(c1ccccc1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c16cn7c2ccccc12.N14CCCc2ccccc21.c15ccccc1.C7C4=O.O=C56 |
CHEMBL1309258 | COC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Ring1][S][N] | c15sc2nc(C)cc6c2c1N.c16ccccc1.C45=O.CO4 |
CHEMBL4942112 | O=C(CNS(=O)(=O)Cc1ccccc1)Nc1cccnc1 | [O][=C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccccc1.c15cccnc1.S4(=O)(=O)C6.O=C2C3.N34.N25 |
CHEMBL4942113 | COc1ccccc1CN1Cc2cc(NC(=O)CC(C)(C)C)ccc2O[C@@H](C)C1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | N16Cc2cc5ccc2OC(C)C1=O.c14ccccc17.C3(=O)CC(C)(C)C.CO4.C67.N35 |
CHEMBL4942114 | COc1ccc(OC2CCN(C(C)=O)CC2)c(C(=O)N(C)CCc2ncon2)c1 | [C][O][C][=C][C][=C][Branch1][P][O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][=C][O][N][=Ring1][Branch1][=C][Ring2][Ring1][O] | c16ccc7c9c1.C15CCN3CC1.c1%10ncon1.C3(C)=O.C49=O.N48C.C8C%10.CO6.O57 |
CHEMBL1309259 | COc1cc(CNn2nnnc2N)ccc1OCc1c(Cl)cccc1Cl | [C][O][C][=C][C][Branch1][O][C][N][N][N][=N][N][=C][Ring1][Branch1][N][=C][C][=C][Ring1][=C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c14cc6ccc15.C6Nn1nnnc1N.c17c(Cl)cccc1Cl.CO4.O35.C37 |
CHEMBL1310219 | Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#Branch1][N][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][S][=O] | Cn1c(=O)c2c(nc8n27)n(C)c1=O.N15CCN6CC1.c19ccccc1.c1%10ccccc1.C58.C69.C7%10 |
CHEMBL1310220 | O=C(NCCNC(=O)c1ccccn1)c1ccccc1 | [O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccn1.c17ccccc1.O=C27.C4C5.C36=O.N24.N35 |
CHEMBL4942172 | O=C(C1CCCC1)N1CCN(C[C@H](O)c2ccco2)CC1 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=N][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C] | N13CCN4CC1.C15CCCC1.c16ccco1.C4C6O.O=C35 |
CHEMBL1310221 | CCOC(=O)C1=C(c2ccc(OC)cc2)C(=O)c2ccccc2C1=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | C3(=O)C1=C(c2ccc5cc2)C(=O)c2ccccc2C1=O.CC4.O34.O5C |
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