ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944368 | Cc1oc(C)c(C(=O)N2CCCN3CCC[C@H]3C2)c1C | [C][C][O][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][Ring1][#Branch2][C][=Ring2][Ring1][C][C] | N14CCCN2CCCC2C1.Cc1oc(C)c5c1C.C45=O |
CHEMBL4944369 | CC1=C[C@@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1 | [C][C][=C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C@H1][Ring2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c16nc2cccc(C)c2[nH]1.CC1=CC7C8CC19.C15CCCCC1.C35=O.C8(C)C.C47.N34.C69 |
CHEMBL4944370 | Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC[C@H]4Cc5ccccc5O4)c3)cc21 | [C][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=N] | Cn1c(=O)[nH]c2ncc%10cc21.C19Cc2ccccc2O1.c1%10cccc8c1.C68=O.N67.C79 |
CHEMBL4944371 | O=C(NCc1ccc(C(=O)O)o1)c1ccc2cccc(Cl)c2n1 | [O][=C][Branch1][P][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][Branch1][C][Cl][C][Ring1][#Branch1][=N][Ring1][O] | c15ccc2cccc(Cl)c2n1.c17ccc6o1.O=C35.C6(=O)O.N34.C47 |
CHEMBL4944372 | CC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)N1CCC(O)CC1 | [C][C][Branch1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | CC(C)C5C4=O.N14CCC(O)CC1.c17ccccc1.C23=O.N25.N36.C67 |
CHEMBL4944373 | CCC1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN(C(CC)c2ccccc2)C1=O | [C][C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][N][Branch1][=C][C][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N][=O] | C16Oc2ccc4cc2CN5C1=O.C3(=O)CC(C)(C)C.c17ccccc1.C57CC.CC6.N34 |
CHEMBL1364108 | Cc1c(Cl)cccc1NC(=O)N1CCCN(c2nc(-c3ccccc3)ns2)CC1 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O][C][C][Ring2][Ring1][C] | Cc1c7cccc1Cl.N15CCCN6CC1.c16nc8ns1.c18ccccc1.C45=O.N47 |
CHEMBL1364110 | Cn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21 | [C][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][Ring2][Ring1][=C] | Cn1c6cc2c(=O)n(C)c3ccccc3c21.N14CCN5CC1.c15ccccc1F.C46=O |
CHEMBL4944441 | O=c1cc2c(n[nH]1)CCN(CCN1CC3CCC(C1)O3)C2 | [O][=C][C][=C][C][=Branch1][Branch1][=N][NH1][Ring1][=Branch1][C][C][N][Branch1][P][C][C][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1][C][Ring2][Ring1][C] | O=c1cc2c(n[nH]1)CCN4C2.N15CC2CCC(C1)O2.C4C5 |
CHEMBL1364112 | O=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)NC1CCCCC1 | [O][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][N][C][C][C][C][C][C][Ring1][=Branch1] | N15CCN4CC1.c17cccc(F)c1.C16CCCCC1.O=C3C5.C47=O.N36 |
CHEMBL1364113 | Cc1cccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring2][O][C][=C][O][C][=C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][N] | c17coc2cc8ccc2c1=O.Cc1cccc6c1.c19cncc(Br)c1.C59=O.O67.O58 |
CHEMBL1366201 | CN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 |
CHEMBL1366202 | COc1cc(C(=O)OCC(=O)N2CCCC2)cc2c1OCCO2 | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][P][O][C][C][O][Ring1][=Branch1] | c16cc7cc2c1OCCO2.N14CCCC1.C5C4=O.C37=O.CO6.O35 |
CHEMBL4944841 | C[C@H]1CCCCN1CCN(C)Cc1cncnc1 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1] | CC1CCCCN12.c15cncnc1.C2C3.N34C.C45 |
CHEMBL4944842 | CCN(CC)CCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O | [C][C][N][Branch1][Ring1][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | C16C(=O)N7C(=O)N8C1=O.c17ccccc1.c18ccccc1.N345.C5C6.CC3.C4C |
CHEMBL4944843 | O=C(NC1CCOC(c2cccnc2)C1)N1CCCc2ccccc2CC1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N14CCCc2ccccc2CC1.C15CCOC6C1.c16cccnc1.O=C34.N35 |
CHEMBL4944845 | O=C(NCC1CS(=O)(=O)c2ccccc21)N[C@H]1CCO[C@@H]1c1ccncc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | C5C1CS(=O)(=O)c2ccccc21.C16CCOC17.c17ccncc1.O=C34.N35.N46 |
CHEMBL4944846 | Nc1c(F)cc(Cl)cc1C(=O)N1CCC(OC2CCCCC2)CC1 | [N][C][=C][Branch1][C][F][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N] | Nc1c6cc(Cl)cc1F.N13CCC4CC1.C15CCCCC1.C36=O.O45 |
CHEMBL4944848 | CC1CCC(Oc2cc(CNc3nccnc3C#N)ccn2)CC1 | [C][C][C][C][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][=N][C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][=C][C][=N][Ring1][S][C][C][Ring2][Ring1][#Branch1] | c17nccnc1C#N.CC1CCC5CC1.c14cc8ccn1.O45.C68.N67 |
CHEMBL1366204 | O=C(Cn1nnc2ccccc2c1=O)N1CCCc2ccccc21 | [O][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n14nnc2ccccc2c1=O.N13CCCc2ccccc21.O=C3C4 |
CHEMBL1366206 | Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(F)cc3)c(-c3cccs3)nc21 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring2][Ring1][Ring1][Ring2][Ring1][N] | Cn1c2ccccc2c(=O)c2c(=O)n4c5nc21.c14ccc(F)cc1.c15cccs1 |
CHEMBL4944898 | CN1CCO[C@H](c2noc(Cc3ccc(F)cc3)n2)C1 | [C][N][C][C][O][C@H1][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N][C][Ring2][Ring1][Ring1] | CN1CCOC6C1.c15ccc(F)cc1.c16noc4n1.C45 |
CHEMBL4944899 | Cc1nc(C[C@@H]2NC(=O)NC2=O)n(C(C)(C)C)n1 | [C][C][N][=C][Branch1][=N][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][P] | Cc1nc5n3n1.C14NC(=O)NC1=O.C3(C)(C)C.C45 |
CHEMBL4944900 | CCCn1cc(C(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)c(C)n1 | [C][C][C][N][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] | N14CCC2(CC1)C(=O)N(C)c1ccccc12.n16cc5c(C)n1.CCC6.C45=O |
CHEMBL4944901 | CN(C)C(=O)CCCn1ccc(NC(=O)C2C(C)(C)C2(C)C)n1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][=N][Ring1][#C] | C16C(C)(C)C1(C)C.C3(=O)CCC7.n17ccc5n1.CN3C.C46=O.N45 |
CHEMBL4944902 | Cc1ccc(NC(=O)Cc2csc(-c3cccnc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c16csc7n1.c17cccnc1.C4(=O)C6.N45 |
CHEMBL4944903 | O=C(c1ccc(F)cc1)N1CCOc2ccc(N3CCOCC3)cc2C1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring1][P] | N14CCOc2ccc5cc2C1.c16ccc(F)cc1.N15CCOCC1.O=C46 |
CHEMBL4944904 | CCn1ncnc1CN(C)C(C)C1CN(Cc2ccccc2)CCO1 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | C17CN5CCO1.n16ncnc18.c19ccccc1.N34C.C47C.CC6.C38.C59 |
CHEMBL1366209 | Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nn(C)cc1Cl | [C][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Cl] | Cc1nn6c(C)c14.c17ccc(Cl)cc1Cl.c15nn(C)cc1Cl.C35=O.C67.N34 |
CHEMBL1367937 | Cc1ccc(C)c(-c2[nH]ncc2CN2CCCC(CO)(Cc3ccccc3C)C2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][P][C][NH1][N][=C][C][=Ring1][Branch1][C][N][C][C][C][C][Branch1][Ring1][C][O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][=N] | Cc1ccc(C)c9c1.N14CCCC56C1.c18ccccc1C.c19[nH]ncc17.C47.C5O.C68 |
CHEMBL4945946 | C[C@@H](CCc1ccccc1)NC(=O)C(=O)c1cccn1C | [C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] | c15ccccc1.c14cccn1C.CC3CC5.C2(=O)C4=O.N23 |
CHEMBL1368058 | CN1CCN(CC(=O)NN(Cc2ccccc2)c2ccccc2)CC1 | [C][N][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] | C3C(=O)NN(C4)c1ccccc1.CN1CCN3CC1.c14ccccc1 |
CHEMBL1368059 | CC(C)c1cc(-c2nc(-c3ccc(Br)cc3)no2)[nH]n1 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][O][Ring1][N][NH1][N][=Ring1][P] | c16ccc(Br)cc1.c14cc5[nH]n1.c15nc6no1.CC4C |
CHEMBL1368060 | CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1 | [C][C][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C18CCN(S(=O)(=O)N2CCOCC2)CC1.c17ccccc1.CCCC4.C5CC6.N457.C38=O.N36 |
CHEMBL1368061 | CCOc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][O] | c16ccc%10cc1.N14CCN8CC1.c1%11ccccc1.C7C4=O.S9(C)(=O)=O.N79%10.CC5.O56.C8%11 |
CHEMBL1368062 | COc1ccc(-c2coc3ccc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)cc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][=C][C][=C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C@@H1][O][C@@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][C][=C][... | c19coc2ccc7cc2c1=O.C1%14OC8C%15C%16C1%17.c16ccc9cc1.C5(C)=O.C%10(C)=O.C%11(C)=O.C%12(C)=O.CO6.O%147.C%138.O5%13.O%10%15.O%11%16.O%12%17 |
CHEMBL4945955 | COC(=O)[C@H](C)NCC(=O)Nc1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.C2(=O)C4C.C5C3=O.CO2.N45.N36 |
CHEMBL4945956 | CC[C@H](C)n1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)c(C(=O)N2CCCCCC2)c1 | [C][C][C@H1][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=C] | n18cc6c(=O)c7c1.c19cccc%10c1.N14CCCCCC1.CCC8C.C%10(F)(F)F.C36=O.C47=O.N35.C59 |
CHEMBL4945957 | COCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccc(OC)c(F)c1F)C2 | [C][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Ring1][#Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][Ring2][Ring1][Ring1] | N17C(=O)C2CCC1CN3C2.c16ccc5c(F)c1F.C4C7.C36=O.CO4.O5C |
CHEMBL4945958 | Cc1nccnc1[C@H](C)NCc1ccc(C2CC2)cc1F | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][F] | c16ccc7cc1F.Cc1nccnc15.C35C.C17CC1.N34.C46 |
CHEMBL4945959 | Cc1ccccc1S(=O)(=O)N1CCN(c2c(C)n(-c3ccccc3)c(=O)n(CC(C)C)c2=O)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][=Branch2] | c15c(C)n7c(=O)n6c1=O.Cc1ccccc1S4(=O)=O.N14CCN5CC1.c17ccccc1.C6C(C)C |
CHEMBL4945960 | CCOc1ccccc1C(=O)Nc1c(C)nc(Nc2ccc(OC)cc2)nc1Nc1ccc(OC)cc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][=C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][S][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c1%12c%11nc%10nc1C.c17ccccc15.c1%13ccc8cc1.c14ccc9cc1.C35=O.CC6.O67.N3%12.N%10%13.O8C.N%114.O9C |
CHEMBL1368063 | CCCc1ccc(OCc2ccccc2)c2c(=O)cc(C(=O)OCC)oc12 | [C][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][O][C][Ring2][Ring1][Branch2][=Ring1][N] | c18ccc6c2c(=O)cc7oc12.c19ccccc1.CCC8.C37=O.O46.C49.O35.C5C |
CHEMBL1369925 | CCc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(C)(=O)=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][C][N][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][=Ring1][=C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch2] | c14sc6c(N)c1S(C)(=O)=O.c18ccc5cc1.c17ccccc1.C67=O.CC8.N45 |
CHEMBL1369926 | Cc1cc(Cl)cc2sc(NC(=O)c3ccco3)nc12 | [C][C][=C][C][Branch1][C][Cl][=C][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][Ring2][Ring1][C][=Ring1][=N] | Cc1cc(Cl)cc2sc5nc12.c16ccco1.C46=O.N45 |
CHEMBL4944923 | CCCCC1CCCC1NC1CCN(C)C1=O | [C][C][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O] | C13CCN(C)C1=O.C14CCCC12.CCCC4.N23 |
CHEMBL4944924 | O=C(Cn1cccc1-c1nnc(C2CCC2)o1)Nc1ccc(F)c(Cl)c1 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(F)c(Cl)c1.n15cccc16.c16nnc7o1.O=C3C5.C17CCC1.N34 |
CHEMBL4944925 | Cc1ccc(CNC(=O)[C@@H](C)C2CCOCC2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | Cc1ccc6cc1C.C15CCOCC1.C3(=O)C5C.C46.N34 |
CHEMBL1369963 | COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCOCC2)cc1 | [C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | c14cc2ccccc2cc17.c15ccc6cc1.N16CCOCC1.C37=O.CO4.N35 |
CHEMBL1369966 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C@@][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@H1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Branch2][Ring1][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Ring2][Ring1][Br... | C1%12%16C2c3cc%13n%15c3CC2CN1%10.c18c[nH]c2ccc(O)cc12.c17ccc%11cc1.c1%14ccccc1.N19CCCC1.C6%12=O.C9%13=O.C%15C8.C%10%14=O.CO6.C%167.O%11C |
CHEMBL1372066 | CCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | c16cnc2scc(C)n2c1=O.c17ccc5cc1.C46=O.CC7.N45 |
CHEMBL4944934 | COCCn1cnnc1CCNC(=O)c1cccn1C(C)C | [C][O][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C] | n16cnnc18.c15cccn17.C3C6.C8C4.C25=O.C7(C)C.CO3.N24 |
CHEMBL4944935 | Cc1noc(C)c1CS(=O)(=O)CC(=O)N1CCc2ccccc21 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.C4S(=O)(=O)CC3=O.Cc1noc(C)c14 |
CHEMBL4944936 | Cc1occc1C(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C] | c15ccc7c(Cl)c1.Cc1occc16.N14CCCCC1.C36=O.C47=O.N35 |
CHEMBL1372067 | CCOC(=O)c1sc(=S)n(CC)c1NC(=O)C1CC1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c16sc(=S)n8c15.C26=O.C37=O.C17CC1.CC4.O24.C8C.N35 |
CHEMBL1372068 | CCN(CC)CCCNC(=O)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(F)cc1Cl)N2 | [C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][Ring2][Ring1][Branch1] | c18ccc2c(c1)NC(=O)C9N2.c1%10ccc(F)cc1Cl.C9S(=O)(=O)C%10.C6CC7.N456.C38=O.CC4.C5C.N37 |
CHEMBL1372069 | CCCn1c2ccccc2c2cnn(CC(=O)NCCCN3CCCCC3CC)c(=O)c21 | [C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][=N] | n17c2ccccc2c2cnn8c(=O)c21.N16CCCCC19.C8C4=O.C5CC6.CCC7.N45.C9C |
CHEMBL4944953 | CCCc1noc(CCC(=O)N2CCCC[C@@H]2C)n1 | [C][C][C][C][=N][O][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][Ring1][S] | N13CCCCC1C.c14noc5n1.C5CC3=O.CCC4 |
CHEMBL4944954 | COc1ccccc1N1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][C][Ring1][S] | c15ccccc16.N16CCN4CC1.c17cc8[nH]n1.C47=O.C18CC1.CO5 |
CHEMBL1364115 | CC/C(NC1CC1)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O | [C][C][/C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][S][=O] | C1=5C(=O)NC(=O)N6C1=O.c16ccc3cc1.CCC=5N4.C14CC1.O3C |
CHEMBL1364116 | CC(C(=O)N1CCN(C=O)CC1)N1C(=O)c2ccccc2C1=O | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | N14C(=O)c2ccccc2C1=O.N13CCN(C=O)CC1.CC4C3=O |
CHEMBL1364117 | COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][N][S][C][=Ring1][Branch1][N][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][C][C][C][Ring1][#Branch2] | c19nnc2n8c(=O)c3c4c(sc3n12)CCCCC4.c18ccc6cc1.C5(=O)C7.CO5.S79.O6C |
CHEMBL1366083 | CCOC(=O)N1CCN(C(=O)CN(c2ccccc2)S(C)(=O)=O)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][Ring2] | N14CCN5CC1.c19ccccc1.C5(=O)C7.S8(C)(=O)=O.C34=O.N789.CC6.O36 |
CHEMBL1366084 | Cc1cccc(-c2nnc(N)s2)c1 | [C][C][=C][C][=C][C][Branch1][O][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][=C][Ring1][N] | Cc1cccc3c1.c13nnc(N)s1 |
CHEMBL4944965 | COc1cc(OC)cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][=C][Ring2][Ring1][Ring1] | c13cc4cc(S5(=O)=O)c1.C16CCCCC1O.CO3.O4C.N56 |
CHEMBL4944966 | CC1(C)CCN(C(=O)Nc2ccc(CCS(C)(=O)=O)cc2)CC1 | [C][C][Branch1][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1] | CC1(C)CCN3CC1.c15ccc6cc1.C6CS(C)(=O)=O.C34=O.N45 |
CHEMBL4944967 | Cc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C2)cc1F | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2][F] | c18ccc2c(c1)OCO2.Cc1ccc7cc1F.N15CC6C8C1.C57=O.C6(=O)O |
CHEMBL4944968 | COc1ccc(OCC(=O)Nc2nc(-c3cccs3)ns2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c18nc9ns1.c19cccs1.C5C4=O.CO6.O57.N48 |
CHEMBL4944969 | CO[C@@H](C)c1nc(Cc2noc(Cc3ccc(O)cc3)n2)cs1 | [C][O][C@@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][=N][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][=N][=C][S][Ring2][Ring1][Ring1] | c19ccc(O)cc1.c15nc6cs1.c17noc8n1.C45C.CO4.C67.C89 |
CHEMBL4944970 | CCN(CC)S(=O)(=O)CCNC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)N(C)C | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Branch1][C][C][C] | c18cc(Cl)cc(Cl)c1.S7(=O)(=O)CC5.C2(=O)C68.N347.N6(C)C.CC3.C4C.N25 |
CHEMBL4944971 | CCC(CC)(C(=O)O)C(=O)Nc1ccc2c(c1)CNCC2 | [C][C][C][Branch1][Ring1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1] | CCC(CC)(C3=O)C(=O)O.c14ccc2c(c1)CNCC2.N34 |
CHEMBL4944972 | Cc1nn(-c2ccccc2Cl)c(O)c1C(c1ccsc1)c1c(C)nn(-c2ccccc2Cl)c1O | [C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][O][=C][Ring1][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=N][O] | Cc1nn6c(O)c13.c15c(C)nn7c1O.c16ccccc1Cl.c17ccccc1Cl.c14ccsc1.C345 |
CHEMBL4944973 | CC(C)(C)CC(=O)Nc1ccc2c(c1)C(N1CCCCC1)=Nc1ccccc1O2 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | c14ccc2c(c1)C(N1CCCCC1)=Nc1ccccc1O2.CC(C)(C)CC3=O.N34 |
CHEMBL1366085 | O=C(O)CSc1nnc2c3ccccc3c3ccccc3c2n1 | [O][=C][Branch1][C][O][C][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][C] | c15nnc2c3ccccc3c3ccccc3c2n1.O=C(O)C4.S45 |
CHEMBL1366086 | COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][=C] | c1%10cc9nc8c1C#N.c15ccc%10cc1.c19ccccc1.c17nccs1.C6C4=O.CO5.S68.N47 |
CHEMBL1366210 | CCCC(=O)NNc1c2ccccc2nc2ccccc12 | [C][C][C][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | CCCC(=O)NNc1c2ccccc2nc2ccccc12 |
CHEMBL4944988 | CCOc1ccc(OCc2nnc(C3CCC3)n2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18nnc9n1C.C19CCC1.CC4.O46.O57.C58 |
CHEMBL4944989 | Cc1ccc(-n2[nH]c(C(=O)N3CCc4ccnc(O)c4C3)cc2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][N][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][O][=C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2] | N15CCc2ccnc(O)c2C1.Cc1ccc7cc1.n17[nH]c6cc1=O.C56=O |
CHEMBL4944990 | CC#CCn1nnc(-c2cccs2)n1 | [C][C][#C][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | n13nnc4n1.c14cccs1.CC#CC3 |
CHEMBL4944991 | O=C(C1CCN(Cc2nnc(-c3ccco3)o2)CC1)N1CCCC1 | [O][=C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring1][P][N][C][C][C][C][Ring1][Branch1] | C16CCN5CC1.c17nnc8o1.c18ccco1.N14CCCC1.O=C46.C57 |
CHEMBL1366211 | COC(=O)C1CCN(C(=O)Cc2ccc(OC)c(OC)c2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c18ccc5c6c1.C17CCN4CC1.C4(=O)C8.C37=O.CO3.O5C.O6C |
CHEMBL1368068 | COC(=O)CSc1nc(C)c2ccc(OC)cc2n1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][Ring1][Branch2][=N][Ring1][=N] | c16nc(C)c2ccc4cc2n1.C3(=O)C5.CO3.S56.O4C |
CHEMBL1368070 | O=C(NNc1ccc(F)cc1)c1c(F)cccc1Cl | [O][=C][Branch1][=C][N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | O=C2NNc1ccc(F)cc1.c12c(F)cccc1Cl |
CHEMBL4945002 | O=C(c1cn[nH]c1)N1CCCC2(CCOCC2)C1 | [O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] | N13CCCC2(CCOCC2)C1.c14cn[nH]c1.O=C34 |
CHEMBL4945003 | CC1CC(Nc2ccc3c(c2)OCCO3)CN1Cc1ccccc1 | [C][C][C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(c1)OCCO2.CC1CC6CN14.c17ccccc1.N56.C47 |
CHEMBL1368071 | CCCCN(C(S)=Nc1cccc(C)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O | [C][C][C][C][N][Branch2][Ring1][C][C][Branch1][C][S][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][O][=O] | N23C(S)=Nc1cccc(C)c1C.c13c(N)n4c(=O)[nH]c1=O.CCCC2.C4CC |
CHEMBL1368072 | O=C(CSCc1ccc(F)cc1)Nc1ccccc1 | [O][=C][Branch1][#C][C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(F)cc1.c15ccccc1.O=C2C3.S34.C46.N25 |
CHEMBL1368073 | Cc1ccc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)cc1C | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=S][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][N][C] | Cc1ccc5cc1C.c17ccc(Br)cc1.c18ccc6cc1.N5C(=S)N34.C6(=O)O.C37.C48 |
CHEMBL4945014 | Cc1ccccc1C(=O)NCc1ccc(-c2ccco2)nc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][O] | Cc1ccccc15.c16ccc7nc1.c17ccco1.C35=O.N34.C46 |
CHEMBL4945016 | CN1CCN(c2cc(N(C)Cc3ncc[nH]3)ncn2)CC1=O | [C][N][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=N][N][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1][=N][C][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2][=O] | CN1CCN5CC1=O.c15cc6ncn1.c17ncc[nH]1.N46C.C47 |
CHEMBL4945017 | COc1ccc(-c2ccc(N3CCN(C(=O)CN(CCN4CCOCC4)C(=O)c4ccccc4F)CC3)nn2)cc1OC | [C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch2][Ring2][N][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][O][N][=N][Ring2][Ring1][P][C][=C][Ring2][Ring2][... | c18ccc6cc19.c16ccc%13nn1.N1%13CCN5CC1.c1%14ccccc1F.N1%12CCOCC1.C5(=O)C%10.N7%10%11.C%11C%12.C7%14=O.CO8.O9C |
CHEMBL4945018 | Cc1ccccc1NC(=O)Cn1nc2c3ccc(F)cc3ncn2c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][Ring1][=C][=O] | n16nc2c3ccc(F)cc3ncn2c1=O.Cc1ccccc15.C4(=O)C6.N45 |
CHEMBL1368201 | CC(C)OCCCn1c(=O)c2ccccc2n2c(-c3ccccc3F)nnc12 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring2][Ring1][Branch1][Ring1][N] | n16c(=O)c2ccccc2n2c7nnc12.c17ccccc1F.C5CC6.CC4C.O45 |
CHEMBL1368202 | COc1ccc(NC(=O)Nc2cccc(NC(C)=O)c2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c16ccc8c7c1.c19cccc%10c1.C34=O.C5(C)=O.CO6.N38.N49.N5%10.O7C |
CHEMBL1370019 | COc1ccccc1CCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][Ring1][=N][C][C][Ring2][Ring1][Branch2] | c18nnc(C)c2c(C)n%11nc12.c16ccccc1%10.C19CCN8CC1.c1%11ccc(C)cc1.C%10C7.C59=O.CO6.N57 |
CHEMBL1370020 | COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][S][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | S6(=O)(=O)c1ccc2c(c1)N4CCS2.c15ccc7cc1.C4(C)=O.CO5.N67 |
CHEMBL1370021 | C=CCNC(=O)c1c(-c2c(F)cccc2Cl)noc1C | [C][=C][C][N][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C] | c16c(F)cccc1Cl.c15c6noc1C.C=CC4.C35=O.N34 |
CHEMBL4945044 | O=C(Nc1nnc(-c2ccc(F)cc2F)o1)C1=COCCO1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][Ring1][=N][C][=C][O][C][C][O][Ring1][=Branch1] | O=C3C1=COCCO1.c15ccc(F)cc1F.c14nnc5o1.N34 |
CHEMBL4945045 | Cc1cnc(C2CCC2)n1[C@H]1CCN(C(=O)COc2ccc(F)cc2)C1 | [C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] | Cc1cnc7n16.c15ccc(F)cc1.C16CCN3C1.C17CCC1.C3(=O)C4.O45 |
CHEMBL1370022 | CCCCc1ccc(NC(S)=NCCc2ccc(F)cc2)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][Branch1][C][S][=N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc3cc1.N3C(S)=NCC5.c15ccc(F)cc1.CCCC4 |
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