ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945631 | Cc1ccccc1CC(=O)N[C@@H](CCO)C(C)(C)C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][Branch1][C][C][Branch1][C][C][C] | C3(CCO)C(C)(C)C.Cc1ccccc14.C4C2=O.N23 |
CHEMBL4945632 | Cc1ccnc(C[C@H](C)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c1 | [C][C][=C][C][=N][C][Branch2][Ring2][=Branch1][C][C@H1][Branch1][C][C][N][C][C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][N][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][O] | Cc1ccnc%10c1.N16CCC7CC1.N17CCC9CC1.C%10C6C.C59=O.C18CC1.N58 |
CHEMBL4945633 | Cc1ccc(C(=O)NCc2cccnc2Oc2ccc(F)cc2F)cn1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][Ring2][Ring1][=Branch2] | c15ccc(F)cc1F.Cc1ccc7cn1.c18cccnc14.C37=O.N36.C68.O45 |
CHEMBL4945634 | COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)C3CS(=O)(=O)CC32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2] | N15CC(=O)N7C2CS(=O)(=O)CC21.c14ccc6cc1.c17cccc(Cl)c1.CO4.C56 |
CHEMBL4945635 | Cn1cnn(CC(=O)N2CCCc3ccc(Cl)c(Cl)c32)c1=O | [C][N][C][=N][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][N][C][Ring2][Ring1][Ring2][=O] | N14CCCc2ccc(Cl)c(Cl)c21.Cn1cnn5c1=O.C5C4=O |
CHEMBL4945636 | Cc1ccc(-n2nnnc2CNS(=O)(=O)c2cccnc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1cccnc1.Cc1ccc6cc1.n16nnnc15.C35.N34 |
CHEMBL4945637 | Cc1sc(C(=O)O)cc1S(=O)(=O)N1CCN(c2cc(C3CC3)n[nH]2)CC1 | [C][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][C][Ring1][=C] | Cc1sc6cc1S4(=O)=O.N14CCN5CC1.c15cc7n[nH]1.C6(=O)O.C17CC1 |
CHEMBL1307279 | CC1CCCCN1C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15cc(C=4)c2ccccc21.C1=4C(=O)N(C)C(=O)N(C)C1=O.CC1CCCCN13.C3(=O)C5 |
CHEMBL1307280 | Cc1ccc(Oc2nc3ccccc3n3c(C)nnc23)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c14nc2ccccc2n2c(C)nnc12.Cc1ccc5c(C)c1.O45 |
CHEMBL4945653 | CCC(=O)N1CCN(C(=O)c2cccc(C)n2)C1 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][=C] | c15cccc(C)n1.N13CCN4C1.CCC3=O.C45=O |
CHEMBL4945654 | CC1=CC(C)=Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N1 | [C][C][=C][C][Branch1][C][C][=N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][Ring2][Ring1][Branch1] | CC1=CC(C)=Nc2cc(S4(=O)=O)ccc2N1.N14CCOCC1 |
CHEMBL4945655 | CN1N=C(C(=O)NC(C)(C)CC(C)(C)C)CCC1=O | [C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][P][=O] | CN1N=C(C2=O)CCC1=O.C3(C)(C)CC(C)(C)C.N23 |
CHEMBL1170809 | O=C1C=C(CCc2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C1 | [O][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=N][C][C@H1][C][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][Ring2][Ring1][=Branch1] | O=C1C=C(CC5)OC3C1.C14CC=CC(=O)O1.c15ccccc1.C34 |
CHEMBL1170973 | S=c1cc(-c2ccc(OCCN3CCCC3)cc2)ss1 | [S][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][S][S][Ring2][Ring1][Ring1] | c17ccc5cc1.S=c1cc7ss1.N16CCCC1.C4C6.O45 |
CHEMBL1163967 | CCCCN(CCCC)CCCc1ccc(F)cc1 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.CCCC2.C3CCC.C4CC5.N234 |
CHEMBL1164046 | CCC(=O)CCCCC[C@@H]1NC(=O)CNC(=O)C[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O | [C][C][C][=Branch1][C][=O][C][C][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][Ring2][Ring1][=C][=O] | C14NC(=O)CNC(=O)CC5NC(=O)C6NC1=O.CCC(=O)CCCCC4.c17cc2ccccc2[nH]1.C5(C)CC.C67 |
CHEMBL4945665 | CCn1nccc1CN(C)C(=O)[C@@](C)(O)C1CCOCC1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1] | n14nccc15.C2(=O)C6(C)O.C16CCOCC1.N23C.CC4.C35 |
CHEMBL4945666 | Cc1ccc(NC(=O)c2c(C)oc3nc(C)nc(N4CCOCC4)c23)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=N][C][Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][O] | c18c(C)oc2nc(C)nc6c12.Cc1ccc7c(C)c1.N16CCOCC1.C58=O.N57 |
CHEMBL4945667 | CC(C)NC(=O)NC[C@H]1Cn2c(-c3ccc(Cl)cc3)cnc2CO1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][=C][Ring1][N][C][O][Ring1][S] | C18Cn2c9cnc2CO1.c19ccc(Cl)cc1.CC6C.C45=O.N46.N57.C78 |
CHEMBL4945668 | CN(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1cccs1 | [C][N][Branch2][Ring1][=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][C][=C][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | c17ccccc18.c1%10ccccc1.c19cccs1.C4C2=O.CN46.C38=O.C5C%10.N27.N35.C69 |
CHEMBL4945669 | CCOc1cc(CNC(=O)N2CCCN(c3ccnc(C)c3)CC2)ccc1OC | [C][C][O][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch2][O][C] | c17cc%11ccc18.N15CCCN%10CC1.c1%10ccnc(C)c1.C45=O.CC6.O67.C9%11.N49.O8C |
CHEMBL1877008 | COc1ccc(NC(=O)CSc2nc(O)c3c(C)cc(C)nc3n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][O][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=N][Ring1][=N][C][=C][Ring2][Ring1][Branch2][O][C] | c19nc(O)c2c(C)cc(C)nc2n1.c15ccc8cc16.C4(=O)C7.CO5.N48.S79.O6C |
CHEMBL1310558 | COc1cccc(CN(C)C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C][=C][Ring2][Ring1][#Branch2] | C17CCC(=O)N8C1.c15cccc9c1.c1%10cccc(F)c1.N46C.C47=O.CO5.C69.C8%10 |
CHEMBL4945683 | CC1(C)C2CN(C(=O)C3(C4CCC4)CCC3)CC21 | [C][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Branch2][C][C][Ring1][#C][Ring1][P] | CC1(C)C2CN5CC21.C16(C2CCC2)CCC1.C56=O |
CHEMBL4945684 | Fc1cccnc1NCCc1cn2c(n1)CCCC2 | [F][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c15cn2c(n1)CCCC2.Fc1cccnc14.C3C5.N34 |
CHEMBL4945685 | O=C(c1onc2c1CCCC2)N1CCn2c(Cc3ccccc3F)nnc2C1 | [O][=C][Branch1][=C][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][=N][C][Ring1][P] | N14CCn2c6nnc2C1.c15onc2c1CCCC2.c17ccccc1F.O=C45.C67 |
CHEMBL4945686 | O=C(Nc1ccc2c(c1)OCO2)[C@@H](c1cccc(F)c1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][R... | c17ccc2c(c1)OCO2.n18nnc2ccccc21.c19cccc(F)c1.c1%10ccc(F)cc1.O=C3C59.C4(=O)C8.N456.N37.C6%10 |
CHEMBL4945687 | O=C(Nc1cc(F)cc(F)c1)OCC(F)(F)F | [O][=C][Branch1][S][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][C][C][Branch1][C][F][Branch1][C][F][F] | c15cc(F)cc(F)c1.C4C(F)(F)F.O=C23.N35.O24 |
CHEMBL1310561 | CCOC(=O)c1c(N)sc2c1CCSC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][=C][Ring1][=Branch1][C][C][S][C][Ring1][=Branch1] | c15c(N)sc2c1CCSC2.C35=O.CC4.O34 |
CHEMBL1310562 | Cc1ccc(CNC(=O)c2cc(C)nn2-c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c15cc(C)nn17.c17ccccc1.C35=O.C46.N34 |
CHEMBL1310563 | Cc1ccccc1-c1noc(-c2ccccc2F)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N] | Cc1ccccc13.c14ccccc1F.c13noc4n1 |
CHEMBL4945699 | Nc1c(-n2cccn2)cccc1-n1cccn1 | [N][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Ring1][O][N][C][=C][C][=N][Ring1][Branch1] | Nc1c3cccc14.n13cccn1.n14cccn1 |
CHEMBL4945700 | Cc1cc(C)nc(CCNc2cc(C(C)C)nc(N)n2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][C][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc5n1.c14cc6nc(N)n1.C5C3.C6(C)C.N34 |
CHEMBL1310564 | O=C(COc1nsnc1N1CCOCC1)N1CCOCC1 | [O][=C][Branch2][Ring1][C][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14nsnc15.N15CCOCC1.N12CCOCC1.O=C2C3.O34 |
CHEMBL1305261 | COc1ccc(CNC(=O)CCCc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc6cc1.C3(=O)CCC7.c17ccccc1.CO4.C56.N35 |
CHEMBL1305262 | CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccc(C)cc1 | [C][S][C][C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S7(=O)(=O)c1ccc2c(c1)OCCO2.C6CC4C3=O.c18ccc(C)cc1.N35C.CS6.N47.C58 |
CHEMBL1305263 | CC(=O)CSc1ccc(C(=O)O)cn1 | [C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2] | c14ccc3cn1.CC(=O)C2.C3(=O)O.S24 |
CHEMBL1305264 | Cc1ccc(S(=O)(=O)CCC(=O)OC(C)C(=O)c2c(C)[nH]c3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | Cc1ccc(S(=O)(=O)CCC4=O)cc1.c16c(C)[nH]c2ccccc12.C5(C)C6=O.O45 |
CHEMBL1305265 | CC1CCCCC1NC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1] | S4(=O)(=O)c1cccc2nsnc12.CC1CCCCC15.C16CCCN14.C36=O.N35 |
CHEMBL1305266 | COc1ccc2nc(O)c(CN(C(=O)c3ccco3)C3CCCCC3)cc2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | c15ccc2nc(O)c9cc2c1.C17CCCCC1.c18ccco1.N467.C48=O.CO5.C69 |
CHEMBL1305394 | Cc1nc(Nc2cccc(Cl)c2)c2oc3ccccc3c2n1 | [C][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | Cc1nc4c2oc3ccccc3c2n1.c15cccc(Cl)c1.N45 |
CHEMBL4945722 | CCCC(C)S(=O)(=O)NC(=O)C(C)c1ccccc1 | [C][C][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCCC(C)S3(=O)=O.c14ccccc1.C2(=O)C4C.N23 |
CHEMBL4945723 | Cc1nonc1OCCn1cc([C@H]2CCOC2)nn1 | [C][C][=N][O][N][=C][Ring1][Branch1][O][C][C][N][C][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][=N][Ring1][#Branch2] | Cc1nonc14.n15cc6nn1.C16CCOC1.C3C5.O34 |
CHEMBL4945725 | Cc1ccc(F)cc1NC(=O)Cc1nnc(-c2ccsc2)o1 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2] | Cc1ccc(F)cc14.c15nnc6o1.c16ccsc1.C3(=O)C5.N34 |
CHEMBL4945726 | COCCOC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1 | [C][O][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring2][Ring1][Ring1] | N15CCC%10CC1.c1%10nnc9n1C.N18CCOCC1.C6C7.C45=O.CO6.O47.C89 |
CHEMBL4945727 | Cc1onc(CC(=O)N2CC3(CCC3)C2C2CCCO2)c1C#N | [C][C][O][N][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1][C][=Ring2][Ring1][Ring2][C][#N] | N14CC2(CCC2)C1C1CCCO1.Cc1onc5c1C#N.C5C4=O |
CHEMBL1307287 | CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)Cc1ccccc1 | [C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc(S5(=O)=O)c1.c17ccccc1.C3C2=O.CN34.N5(C)C.N26.C47 |
CHEMBL1307288 | O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCN(c2ccccn2)CC1 | [O][=C][Branch2][Ring2][=Branch2][C][C][C][=N][N][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c17nnc2n6c(=O)c3ccccc3n12.c18ccc(Cl)cc1.N14CCN5CC1.c15ccccn1.O=C4CC7.C68 |
CHEMBL1307415 | CCCOc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | N17C(=O)CC6C1=O.c15ccc7cc1.N16CCOCC1.CCC4.O45 |
CHEMBL4945732 | Cc1csc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | N15CCN6CC1.Cc1csc7c1.S6(C)(=O)=O.C37=O.C4C5.N34 |
CHEMBL4945733 | Cc1ccn([C@@H](C)CC(=O)NCCc2sccc2C)n1 | [C][C][C][=C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][N][=Ring2][Ring1][Ring1] | Cc1ccn5n1.C5(C)CC3=O.c16sccc1C.C4C6.N34 |
CHEMBL4945734 | O=C(O)C(Cc1cccc2ccccc12)NC(=O)[C@@H]1CCCO1 | [O][=C][Branch1][C][O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1] | c16cccc2ccccc12.O=C(O)C4C6.C15CCCO1.C35=O.N34 |
CHEMBL4945735 | CC(C)[C@H](NC(=O)C(=O)Nc1cnc2ccccc2c1)c1ccccn1 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cnc2ccccc2c1.c17ccccn1.CC(C)C57.C3(=O)C4=O.N35.N46 |
CHEMBL4945736 | O=C(c1ccc(C(F)(F)F)nc1)N1C2CCC1c1cncnc1C2 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][O] | N13C2CCC1c1cncnc1C2.c14ccc5nc1.C5(F)(F)F.O=C34 |
CHEMBL4945737 | CCS(=O)(=O)n1nc(Nc2ccccc2OC)cc1Nc1ccccc1OC | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | CCS(=O)(=O)n1nc5cc16.c17ccccc13.c18ccccc14.N57.O3C.N68.O4C |
CHEMBL4945738 | COc1cccc(NC(=O)CN2C[C@H](CCN3CCCC3=O)c3ccccc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][C@H1][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][=C][Ring2][Ring1][O] | N16CC(CC8)c2ccccc21.c15cccc7c1.N18CCCC1=O.C4(=O)C6.CO5.N47 |
CHEMBL1307417 | CCn1c(C)c(Br)c(=O)c(C(=O)OC)c1-c1ccc(Cl)cc1 | [C][C][N][C][Branch1][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n14c5c3c(=O)c(Br)c1C.c15ccc(Cl)cc1.C23=O.CC4.O2C |
CHEMBL1307419 | COc1ccc2[nH]c(SCC(=O)NC(C)C)nc2c1 | [C][O][C][=C][C][=C][NH1][C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Ring1][=N][=C][Ring1][P] | c14ccc2[nH]c7nc2c1.C6C3=O.C5(C)C.CO4.S67.N35 |
CHEMBL1368579 | O=C(NCc1ccncc1)C(=O)NCC(c1ccccc1)c1ccccc1 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccncc1.c17ccccc1.c18ccccc1.O=C2C3=O.C5C78.N24.C46.N35 |
CHEMBL4945743 | COC1CCN(c2nc(C#N)c(Cl)s2)CC1 | [C][O][C][C][C][N][Branch1][#C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][C][Cl][S][Ring1][Branch2][C][C][Ring1][=C] | c14nc(C#N)c(Cl)s1.C13CCN4CC1.CO3 |
CHEMBL4945744 | COc1ccc(C(=O)N2CCN(c3nc(Cc4ccc(C)cc4)nc4c3c(C)nn4-c3ccccc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch1][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][=C][Ring1][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=C][C][=C][R... | c17nc9nc2c1c(C)nn2%11.c16ccc8cc1.N15CCN7CC1.c1%10ccc(C)cc1.c1%11ccccc1.C58=O.CO6.C9%10 |
CHEMBL1368581 | O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2)Nc1cccc(F)c1 | [O][=C][Branch2][Ring1][=C][C][S][C][=N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c18nc(=O)n6c2c1CCC2.c15cccc(F)c1.c17ccncc1.O=C3C4.S48.C67.N35 |
CHEMBL1368707 | CC(CC1CC(C)(C)OC1=O)C(=O)Nc1nncs1 | [C][C][Branch1][S][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | C14CC(C)(C)OC1=O.CC(C4)C2=O.c13nncs1.N23 |
CHEMBL1368708 | CC(C)n1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C | [C][C][Branch1][C][C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n17c8nc2c1c(=O)n(C)c(=O)n2C.c16nc2c(s1)CCCC2.C5C4=O.CC7C.S58.N46 |
CHEMBL4945753 | CCn1nc(C)cc1S(=O)(=O)NCc1noc(C2CC2)n1 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | n15nc(C)cc1S4(=O)=O.c16noc7n1.C17CC1.CC5.N34.C36 |
CHEMBL4945754 | Cc1cc(N2CCCN(c3ccc(C#N)cc3)CC2)nc(N)n1 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][#C][=N][C][Branch1][C][N][=N][Ring2][Ring1][=Branch1] | Cc1cc4nc(N)n1.N14CCCN5CC1.c15ccc(C#N)cc1 |
CHEMBL4945755 | C[C@]1(CO)C2CC[C@@H](O)[C@@H](CC(=O)N3CCCC3)[C@]2(C)CC[C@H]1OC(=O)Nc1ccccc1 | [C][C@][Branch1][Ring1][C][O][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C@][Ring1][#C][Branch1][C][C][C][C][C@H1][Ring2][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC19C7CCC2(C)C%10C(O)CCC12.c18ccccc1.N15CCCC1.C%10C5=O.C46=O.C9O.O47.N68 |
CHEMBL1368709 | COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C] | c15ccc(S8(=O)=O)cc1C.N18CCOC19.c1%10cccnc1.C3(=O)C4=O.CO5.C69.N36.N47.C7%10 |
CHEMBL1368710 | O=C(NC1CCS(=O)(=O)C1)c1cccnc1 | [O][=C][Branch1][#C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | C13CCS(=O)(=O)C1.c14cccnc1.O=C24.N23 |
CHEMBL4945756 | O=C(NC[C@H]1Cc2ccccc2CN1)C(F)(F)F | [O][=C][Branch1][P][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | C15Cc2ccccc2CN1.O=C3C(F)(F)F.N34.C45 |
CHEMBL4945757 | COc1cccn([C@@H](C)C(=O)N2CCCC2)c1=O | [C][O][C][=C][C][=C][N][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#C][=O] | c14cccn5c1=O.C5(C)C3=O.N13CCCC1.CO4 |
CHEMBL4945758 | O=C(N[C@H]1CCN(c2ccc(-c3ccccc3F)nn2)C1)c1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][S][N][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=N][Ring1][=N][C][Ring2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c15ccc8nn1.c18ccccc1F.C16CCN5C1.O=C47.N46 |
CHEMBL4945759 | Cn1cccc1CNc1nnc([C@@H]2CCCO2)o1 | [C][N][C][=C][C][=C][Ring1][Branch1][C][N][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][O][Ring1][#Branch2] | Cn1cccc15.c14nnc6o1.C16CCCO1.C35.N34 |
CHEMBL1369990 | Cc1cc(O)c(C(C)C)cc1CN1CCCCC1 | [C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1] | Cc1cc(O)c3cc14.N12CCCCC1.C3(C)C.C24 |
CHEMBL1369991 | Cc1ccc(OCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc5cc1C.c16cc7cc8c1.C4C3=O.C7(=O)O.C8(=O)O.O45.N36 |
CHEMBL1369992 | O=C(CCC1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)NC1CC1 | [O][=C][Branch2][Ring2][=Branch1][C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][C][Ring2][Ring1][Ring1][N][C][C][C][Ring1][Ring1] | c16cc8ccc1Cl.C17CCN4CC1.O=C3CC7.C8(F)(F)F.C46=O.C15CC1.N35 |
CHEMBL1369993 | COCCN1CCN(C(=O)c2cc(COc3cc(C)ccc3C)on2)CC1 | [C][O][C][C][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][O][N][=Ring1][#C][C][C][Ring2][Ring1][#Branch1] | c17cc(C)ccc1C.N18CCN4CC1.c19cc%10on1.C5C8.C49=O.CO5.C6%10.O67 |
CHEMBL4945760 | Cc1cnc(C(=O)Nc2ccc3c(C)n[nH]c3c2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c15ccc2c(C)n[nH]c2c1.Cc1cnc6cn1.C46=O.N45 |
CHEMBL4945761 | Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)c(Cl)c3)C2)cn1 | [C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c15ccc(F)c(Cl)c1.Cn1cc7cn1.C16CCN5C1.C47=O.N46 |
CHEMBL4945762 | COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)ccc1Cl | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][=C][C][=... | S6(=O)(=O)c1cc9ccc1Cl.c1%11ccc(C)c(S7(=O)=O)c1.c15ccccc18.c1%10cccc(C)c1.C4%11=O.CO5.N68.N49.N7%10 |
CHEMBL4945763 | Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)CC3CCCC3)c(N3CCC[C@H](O)C3)nc2c1 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][Branch1][N][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][=N][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2] | Cc1ccc2cc%10c7nc2c1.N17CCCC(O)C1.N18CCCC1=O.C19CCCC1.C6CC8.C4(=O)C9.N456.C5%10 |
CHEMBL4945764 | O=C(Nc1ccccc1F)N1CC(F)(F)C[C@H]1CN1CCCCCC1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C][N][C][C][C][C][C][C][Ring1][#Branch1] | N13CC(F)(F)CC16.c15ccccc1F.N14CCCCCC1.O=C23.N25.C46 |
CHEMBL4945765 | CCCOCCN1CCC[C@H](c2cc(N3CCOCC3)nc(C)n2)C1 | [C][C][C][O][C][C][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=N][C][Ring2][Ring1][Ring1] | c18cc7nc(C)n1.N16CCCC8C1.N17CCOCC1.CCC4.C5C6.O45 |
CHEMBL4945766 | O=C(CCOc1cccc(Cl)c1Cl)NCc1ccc2c(c1)OCO2 | [O][=C][Branch1][S][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c15cccc(Cl)c1Cl.O=C3CC4.O45.N36.C67 |
CHEMBL4945767 | COc1ccc(CNC(=O)c2ncn(C[C@H](O)c3ccc(OC)cc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=Ring1][S][C][=C][Ring2][Ring1][#Branch2] | c15ccc%10cc1.c1%11ccc6cc1.c18ncn9n1.C9C%11O.C48=O.CO5.C7%10.N47.O6C |
CHEMBL4945768 | O=C(NCCc1ccc(Cl)cc1)c1nnc(Cc2ccc(F)cc2)o1 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=N] | c17ccc(Cl)cc1.c18ccc(F)cc1.c15nnc6o1.O=C35.C4C7.N34.C68 |
CHEMBL1369994 | CCOC(=O)c1c(NC(=O)Cn2ccsc2=N)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][=C][S][C][Ring1][Branch1][=N][S][C][Branch1][C][C][=C][Ring1][S][C] | c17c6sc(C)c1C.n18ccsc1=N.C4(=O)C8.C37=O.CC5.O35.N46 |
CHEMBL1370043 | C[C@@]1(C(NC(=O)c2cccs2)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1 | [C][C@@][Branch2][Ring2][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C@H1][Ring2][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1] | CC17CC1C1CCCCC1.c18ccc9cc1.c19ccccc1.c16cccs1.C578.C46=O.N45 |
CHEMBL1364613 | Fc1ccccc1COc1ccc(Br)cc1CNCc1cccnc1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13ccc(Br)cc17.Fc1ccccc16.c18cccnc1.C26.O23.C47.N45.C58 |
CHEMBL1364614 | CCC(=O)N1CCN=C1SCc1cc(C)ccc1C | [C][C][C][=Branch1][C][=O][N][C][C][N][=C][Ring1][Branch1][S][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | c14cc(C)ccc1C.N12CCN=C1S3.CCC2=O.C34 |
CHEMBL4945773 | Cn1ncc(NC(=O)Cn2ncc3cccnc32)n1 | [C][N][N][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][C] | n16ncc2cccnc21.Cn1ncc5n1.C4(=O)C6.N45 |
CHEMBL4945774 | Cc1nc(CNC(=O)c2cn(CCN3CCOCC3)nn2)sc1C | [C][C][N][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring1][=N][S][C][=Ring2][Ring1][=Branch1][C] | Cc1nc9sc1C.c17cn8nn1.N16CCOCC1.C47=O.C8C6.C59.N45 |
CHEMBL1364615 | O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 | [O][=C][Branch2][Ring2][=N][N][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c17ccc(F)cc1.C18CCCCC1.c1%10ccncc1.C6%10C4=O.c19ccco1.C5C3=O.O=C29.N367.N25.N48 |
CHEMBL1364617 | CCOCCn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C | [C][C][O][C][C][N][C][Branch1][=N][C][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n16c7nc2c1c(=O)n(C)c(=O)n2C.N15CCCC(C)C1.C4C6.CC3.O34.C57 |
CHEMBL4945775 | Cn1ncc(C2CC2)c1C(=O)Nc1cccc2[nH]ccc12 | [C][N][N][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c14cccc2[nH]ccc12.Cn1ncc6c15.C16CC1.C35=O.N34 |
CHEMBL4945776 | CC(=O)N1CCN(c2ccc(Nc3cc(C)nc4nc(-c5ccc(C)cc5)nn34)cc2Cl)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][#C][N][C][=C][C][Branch1][C][C][=N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][Ring1][P][Ring1][N][C][=C][Ring2][Ring1][Branch2][Cl][C][C][Ring2][Ring1][#C] | c17cc(C)nc2nc%10nn12.c18ccc9cc1Cl.N16CCN8CC1.c1%10ccc(C)cc1.CC6=O.N79 |
CHEMBL4945777 | O=C(c1ccc2c(c1)ncn2CCO)N1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][O] | c15ccc2c(c1)ncn26.N13CC2CCC(C1)N4C2.O=C35.C6CO.C17CC1.C47 |
CHEMBL4945778 | O=C1CCN(Cc2ccccc2Cl)CC1 | [O][=C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C] | O=C1CCN3CC1.c14ccccc1Cl.C34 |
CHEMBL4945780 | CCOC(=O)N1CCC(NC(=O)c2cnn3c(-c4ccc(Cl)cc4)ccnc23)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=N][C][=Ring1][S][Ring1][=N][C][C][Ring2][Ring1][=Branch2] | c1%10cnn2c%11ccnc12.N16CCC9CC1.c1%11ccc(Cl)cc1.C56=O.C7%10=O.CC8.O58.N79 |
CHEMBL4945781 | O=C(COc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c15ccc2ccccc2c1.c17cccc(S6(=O)=O)c1.N16CCCC1.O=C3C4.O45.N37 |
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