ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1367438 | CCOC(=O)c1cnc2ccccc2c1NCc1ccco1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17cnc2ccccc2c16.c18ccco1.C37=O.CC4.O34.N56.C58 |
CHEMBL4948663 | CC(C)N(CCO)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c17ccc2oc9nc2c1.c19ccc8cc1.C8(F)(F)F.CC5C.N456.C6CO.C47=O |
CHEMBL1367440 | CCN(CC)C(=O)CSc1nc2cc(Br)c[nH]c-2n1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][Br][=C][NH1][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c17nc2cc(Br)c[nH]c-2n1.C3(=O)C6.N345.CC4.C5C.S67 |
CHEMBL1367441 | CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 | [C][C][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] | CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 |
CHEMBL1367443 | CCCCn1c(=O)c(CC(C)=O)nc2ccccc21 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | n13c(=O)c4nc2ccccc21.CCCC3.C4C(C)=O |
CHEMBL1367444 | CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nncs1 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][S][C][=Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1] | c18c%10csc17.c1%10ccc(C)o1.c19nncs1.C4(=O)C6.C38=O.CC5.O35.N47.S69 |
CHEMBL4948665 | O=C1NCCOCCN(C(=O)Cc2cccc(F)c2)[C@H]2CCC[C@@H]12 | [O][=C][N][C][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][C][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring1][Branch1] | O=C1NCCOCCN3C2CCCC12.c14cccc(F)c1.C3(=O)C4 |
CHEMBL4948666 | CNC(=O)[C@H]1CC[C@H](CNc2nc(C)cnc2C)CC1 | [C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][#C][C][N][C][=N][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][C][C][C][Ring1][S] | c15nc(C)cnc1C.C16CCC7CC1.C36=O.CN3.C47.N45 |
CHEMBL4948667 | CCc1noc(COc2ccc(C)cc2C(=O)Nc2ccncc2)n1 | [C][C][C][=N][O][C][Branch2][Ring1][O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | c15ccc(C)cc17.c18noc9n1.c16ccncc1.C37=O.CC8.C49.O45.N36 |
CHEMBL4948668 | CCN1CCN(C[C@@H]2CN(Cc3nc(-c4ccccc4)no3)C[C@@H]2CO)CC1 | [C][C][N][C][C][N][Branch2][Ring1][S][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C@@H1][Ring1][P][C][O][C][C][Ring2][Ring1][#Branch2] | N15CCN6CC1.C19CN7CC1%10.c18nc%11no1.c1%11ccccc1.CC5.C69.C78.C%10O |
CHEMBL4948669 | Cc1nc(C)n(C2CN(C(=O)c3cnc4sc(C)cn4c3=O)C2)n1 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring1][P][N][=Ring2][Ring1][#Branch1] | c16cnc2sc(C)cn2c1=O.Cc1nc(C)n7n1.C17CN5C1.C56=O |
CHEMBL4948670 | Cc1noc(C)c1CN1CC[C@H](NC(=O)c2ccc[nH]2)[C@@H](O)C1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C@@H1][Branch1][C][O][C][Ring1][#C] | N14CCC5C(O)C1.Cc1noc(C)c17.c16ccc[nH]1.C36=O.C47.N35 |
CHEMBL4948671 | Cc1nc(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccccc1F | [C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1nc7nc5c18.N15CCN4CC1.c16ccccc1Cl.c19ccccc1F.C7(C)C.C46=O.C89 |
CHEMBL4948672 | CCc1[nH]c2c(CNC(=O)Cn3ccc(=O)[nH]c3=O)cc(F)cc2c1C | [C][C][C][NH1][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch1][C] | c17[nH]c2c8cc(F)cc2c1C.n16ccc(=O)[nH]c1=O.C4(=O)C6.CC7.C58.N45 |
CHEMBL4948673 | Cc1nc(C(C)C)sc1[C@H](C)N(C)Cc1nnc2n1CCCC2 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c17nnc2n1CCCC2.Cc1nc5sc16.C5(C)C.C36C.N34C.C47 |
CHEMBL4948674 | O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)NCc1cccnc1-n1cnc2ccccc21 | [O][=C][Branch1][=N][C][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n17cnc2ccccc21.C15CC2C=CC1C2.c16cccnc17.O=C3C5.N34.C46 |
CHEMBL1369056 | CCOc1ccc(CCNC(=O)COC(=O)c2ccco2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][O][C][C] | c19ccc4cc1%10.c1%12ccco1.C5(=O)C7.C4C%11.C3%12=O.CC6.O69.N5%11.O37.O8%10.C8C |
CHEMBL1369057 | O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 | [O][=C][Branch2][Ring2][=N][N][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c13ccc(F)cc1.C19CCCCC1.C1%11CCCO1.C83C5=O.c1%10ccco1.C6C4=O.O=C2%10.N478.N26.C7%11.N59 |
CHEMBL1369058 | COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)C1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][#C] | C3(=O)C1=C(C)N4C(=O)C1.c15ccc(C)cc1.CO3.C45 |
CHEMBL1369187 | Cc1noc(C)c1C(=O)NC1=NCCS1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][C][S][Ring1][Branch1] | Cc1noc(C)c13.N2C1=NCCS1.C23=O |
CHEMBL4948678 | Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccncc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6cc1.C16CCCN13.c15ccncc1.C34=O.N45 |
CHEMBL4948679 | CN(C)c1ccc(C(=O)N2CCC(Cn3nc4c(cc3=O)CCC4)CC2)nn1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][Ring1][Branch2][C][C][Ring1][P][N][=N][Ring2][Ring1][=Branch2] | n18nc2c(cc1=O)CCC2.c16ccc7nn1.N15CCC9CC1.CN6C.C57=O.C89 |
CHEMBL4948680 | CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H]3CCOC3=O)CC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][=O][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | c18ccc(S6(=O)=O)cc1.N16CCC7CC1.C15CCOC1=O.CC8(C)C.C47=O.O45 |
CHEMBL1369189 | Cc1ccc(C(=O)NCCNC(=O)c2ccco2)cn1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring2][Ring1][Ring1] | Cc1ccc8cn1.c17ccco1.C38=O.C5C6.C47=O.N35.N46 |
CHEMBL1369190 | COc1cc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2cc1OC | [C][O][C][=C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][NH1][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc2cc8[nH]c2cc16.C17CCS(=O)(=O)C1.C48=O.N47C.CO5.O6C |
CHEMBL1370902 | O=C1N=C(N2CCCC2)S/C1=C\c1cccc(Br)c1 | [O][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][S][/C][Ring1][#Branch2][=C][\C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | O=C1N=C(N2CCCC2)SC1=3.C=3c1cccc(Br)c1 |
CHEMBL1371717 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(C)ccc2ncccc12)C(C)C | [C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][C][C] | c18c(C)ccc2ncccc12.C7(C4=O)C(C)C.N14CCCC19.C6(C)C3=O.C59=O.CN6.N37.N58 |
CHEMBL1371718 | O=C(Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21)NCC1CCCO1 | [O][=C][Branch2][Ring2][C][C][N][C][=C][Branch1][P][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][N][C][C][C][C][C][O][Ring1][Branch1] | n16cc(C=5)c2ccccc21.C1=5C(=O)NC(=O)NC1=O.C17CCCO1.O=C3C6.N34.C47 |
CHEMBL1371719 | Cn1c2cc(Br)sc2c2cnn(Cc3c(F)cccc3Cl)c(=O)c21 | [C][N][C][C][=C][Branch1][C][Br][S][C][=Ring1][=Branch1][C][C][=N][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][#Branch1] | Cn1c2cc(Br)sc2c2cnn4c(=O)c21.c15c(F)cccc1Cl.C45 |
CHEMBL1371720 | CCn1c(=O)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c(O)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] | C4(=O)Nn1c(C)nc2ccccc2c1=O.n15c(=O)c4c(O)c2ccccc21.CC5 |
CHEMBL4948704 | CC1CCCC(OCC(=O)N2CCC3CCC(C2)N3C)C1 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | N14CCC2CCC(C1)N2C.CC1CCCC6C1.C5C4=O.O56 |
CHEMBL4948705 | CC1CC1N1CC(NC(=O)c2ncn(C(C)(C)C)n2)CC1=O | [C][C][C][C][Ring1][Ring1][N][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][C][C][Ring1][P][=O] | N17CC4CC1=O.c15ncn6n1.CC1CC17.C6(C)(C)C.C35=O.N34 |
CHEMBL4948706 | O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 | [O][=C][Branch1][C][O][C][C][C@@H1][N][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][#Branch2][Ring1][=C] | C14NC2(C(=O)Nc3ccccc32)C2C(=O)N5C(=O)C12.c15ccc(Cl)cc1.O=C(O)CC4 |
CHEMBL4948707 | O=C(c1ccccn1)N1CCc2cc(S(=O)(=O)NC3CCCC3)ccc21 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | N14CCc2cc(S5(=O)=O)ccc21.c17ccccn1.C16CCCC1.O=C47.N56 |
CHEMBL4948708 | CCN(Cc1cnc(NC[C@H]2CCCO2)nc1)Cc1nccn1C | [C][C][N][Branch2][Ring1][Branch1][C][C][=C][N][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][N][=C][Ring1][=N][C][C][=N][C][=C][N][Ring1][Branch1][C] | c1%10cnc7nc1.c19nccn1C.C18CCCO1.N346.CC3.C4%10.N57.C58.C69 |
CHEMBL4948709 | CCCn1c(=O)sc2cc(NC(=O)c3ccccc3OC)ccc21 | [C][C][C][N][C][=Branch1][C][=O][S][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | n18c(=O)sc2cc6ccc21.c17ccccc15.CCC8.C47=O.N46.O5C |
CHEMBL4948710 | Cc1ccc(C)c(OCc2cc(=O)n3cccc(C)c3n2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N][=C][Ring2][Ring1][Branch1] | c16cc(=O)n2cccc(C)c2n1.Cc1ccc(C)c5c1.O45.C46 |
CHEMBL4948711 | O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1 | [O][=C][Branch1][C][O][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C18CCN3CC19.N16CCN7CC1.c15ccccc1.c17ccccc1.O=C(O)C8.C3(=O)C4.C9C6.O45 |
CHEMBL1371722 | COC(=O)C1=C(C(=O)c2ccccc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][N][Ring2][Ring1][#Branch2] | C3(=O)C1=C(C5=O)C(c2ccc(O)c4c2)n2nnnc2N1.c15ccccc1.CO3.O4C |
CHEMBL1364559 | O=C(CSc1nnc(-c2ccccc2)o1)NCC1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c17nnc8o1.c18ccccc1.C16CCCCC1.O=C3C5.S57.N34.C46 |
CHEMBL1364560 | Cc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3/C1=N\OCCN1CCNCC1)C(=O)N2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch2][Ring1][=N][=C][/N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=N][\O][C][C][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][O] | C1=6Nc2ccc(Br)cc2C1=NO4.Cc1ccc2c(c1)C=6C(=O)N2.N15CCNCC1.C4C5 |
CHEMBL1364561 | Cc1cccc(-n2ccnc2S)c1C | [C][C][=C][C][=C][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][S][=C][Ring1][N][C] | Cc1cccc3c1C.n13ccnc1S |
CHEMBL4948724 | CNC(=O)C[C@H]1CCN(C(=O)c2ncccc2O)C1 | [C][N][C][=Branch1][C][=O][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C] | c15ncccc1O.C16CCN4C1.C3(=O)C6.C45=O.CN3 |
CHEMBL4948725 | Cc1ncn(C)c1C(=O)N(C)Cc1ccc(CN(C)C)cc1 | [C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][Ring1][#Branch2] | Cc1ncn(C)c15.c16ccc7cc1.C25=O.N23C.N4(C)C.C36.C47 |
CHEMBL1364685 | CCOC(=O)C1CCCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch2][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][=Branch1] | C18CCCN(C(S)=Nc2ccc6cc2)C1.c17ccccc1.C48=O.CC5.O45.N67 |
CHEMBL1364686 | CC(=O)N(CCc1cccc(C)c1)Cc1cc2ccc(C)cc2nc1O | [C][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][O] | c17cc2ccc(C)cc2nc1O.c16cccc(C)c1.CC3=O.N345.C4C6.C57 |
CHEMBL1364687 | CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)s1 | [C][C][C][=N][N][=C][Branch2][Ring2][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][O] | S5(=O)(=O)c1ccc7cc1.C=8c1ccc(F)cc1.c19nnc6s1.C4(=O)C=8.CC9.N56.N47 |
CHEMBL1364688 | OCCN(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1 | [O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc7cc1.c15ccccc1.C7(F)(F)F.OCC2.N234.C35.C46 |
CHEMBL4948753 | CS(=O)(=O)Cc1nc(-c2ccc3[nH]c(=O)[nH]c3c2)cs1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][Branch1][P][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][S][Ring1][#C] | c15ccc2[nH]c(=O)[nH]c2c1.c14nc5cs1.CS(=O)(=O)C4 |
CHEMBL4948754 | CC(C)C(=O)NCCNC(=O)N1CCCC2CCCC21 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2] | N15CCCC2CCCC21.CC(C)C3=O.C6C7.C45=O.N36.N47 |
CHEMBL4948755 | O=C(c1cnn2ccncc12)N1CCCC2(CCCCC2)CC1 | [O][=C][Branch1][=C][C][C][=N][N][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N] | N13CCCC2(CCCCC2)CC1.c14cnn2ccncc12.O=C34 |
CHEMBL1364689 | CCc1cc(C=C(Cl)Cl)oc(=O)c1C | [C][C][C][C][=C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][O][C][=Branch1][C][=O][C][=Ring1][O][C] | c12cc(C=C(Cl)Cl)oc(=O)c1C.CC2 |
CHEMBL1364690 | COc1c(Cl)cc(Cl)cc1C(=O)n1nc(C)cc1C | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c12c3cc(Cl)cc1Cl.C3(=O)n1nc(C)cc1C.CO2 |
CHEMBL1367317 | C=CC(=O)NC1CC2CCC1(C)C2(C)C | [C][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C] | C14CC2CCC1(C)C2(C)C.C=CC3=O.N34 |
CHEMBL1367318 | CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring1][=N][C][#N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17nc%10cc(C)c1C#N.c19ccc(C)cc1.c1%10ccccc1.C3(=O)C8.C4(=O)C6.N489.CC5.O35.O67 |
CHEMBL1367319 | O=C(c1ccco1)C12CN3CN(CN(C3)C1)C2 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][N][C][N][Branch1][O][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C125CN3CN(CN(C3)C1)C2.c14ccco1.O=C45 |
CHEMBL1367446 | O=S(=O)(c1c[nH]cn1)N1CCc2ccccc21 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.O=S3(=O)c1c[nH]cn1 |
CHEMBL1367447 | O=C1CSC(c2cn(-c3ccccc3)nc2-c2cccs2)N1Cc1ccccc1 | [O][=C][C][S][C][Branch2][Ring1][=Branch2][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CSC7N14.c17cn6nc18.c16ccccc1.c15ccccc1.c18cccs1.C45 |
CHEMBL1367448 | COc1ccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(Cl)cc2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C] | c1%11ccc2c(c1)CCN25.c16ccc9c7c1.c1%10ccc(Cl)cc1.C49=O.C5%10=O.CO6.N48.C8%11.O7C |
CHEMBL1367450 | COc1ccc(C2CC(=O)Nc3ccccc3S2(=O)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2][O][C] | C16CC(=O)Nc2ccccc2S1(=O)=O.c14ccc6cc15.CO4.O5C |
CHEMBL4948819 | Cc1noc([C@H]2CCN(C(=O)Nc3cnn(C(C)C)c3)C2)n1 | [C][C][=N][O][C][Branch2][Ring1][=C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1] | Cc1noc8n1.C18CCN4C1.c16cnn7c1.C45=O.C7(C)C.N56 |
CHEMBL4948820 | CN(CC1CCCCC1)[C@H]1CCc2nn(C)c(=O)n2CC1 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C@H1][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring1][N] | C14CCc2nn(C)c(=O)n2CC1.C15CCCCC1.CN34.C35 |
CHEMBL4948821 | CCNC(=O)N(C)c1cccc(NC(=O)N2CCO[C@](C)(C3CC3)C2)c1 | [C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | N17CCOC%11(C)C1.c19cccc%10c1.C45=O.N59C.C67=O.C1%11CC1.CC8.N48.N6%10 |
CHEMBL4948822 | CCc1nc(NC(=O)NCc2ncn(C)n2)sc1C | [C][C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][S][C][=Ring1][S][C] | c17nc6sc1C.c18ncn(C)n1.C34=O.CC7.N36.N45.C58 |
CHEMBL4948823 | CCCN1C[C@@H]2CC[C@H]1CN(Cc1c[nH]nc1-c1cccc(F)c1)C2 | [C][C][C][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2] | N13CC2CCC1CN4C2.c16cccc(F)c1.c15c[nH]nc16.CCC3.C45 |
CHEMBL1367714 | CCCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCC | [C][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][S][C][C] | c17c8cccc1C.C5C2=O.C3(=O)S6.CCC4.N345.N27.C8C.C6C |
CHEMBL1367716 | O=C(O)c1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1Cl | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | C2CS(=O)(=O)c1ccc(Cl)cc1Cl.c13ccccc14.O=C3O.S24 |
CHEMBL1367845 | COc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3ccc(C)cc3)c2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | c15ccc2nc(C)cc8c2c1.C7C(=O)NNC(=O)C4.c16ccc(C)cc1.CO5.S78.O46 |
CHEMBL4948847 | CC(O)CCCNC1C2CCC1Cc1ccccc1C2 | [C][C][Branch1][C][O][C][C][C][N][C][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C14C2CCC1Cc1ccccc1C2.CC(O)CCC3.N34 |
CHEMBL4948848 | CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc2ccccc2c1.c18cccc(C)c16.C17CCCN5C1.C47=O.CC8.N46 |
CHEMBL1367846 | COC(=O)c1c(C)cc(C)n2c1nc1ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14c(C)cc(C)n2c1nc1ccccc12.C34=O.CO3 |
CHEMBL1367847 | O=C(NCCS(=O)(=O)NCc1ccccc1Cl)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1Cl.C3CS5(=O)=O.c16ccccc1.O=C26.N23.N45.C47 |
CHEMBL1367848 | Cc1cc(C)c2c(C)c(C(=O)NCc3ccncc3)oc2c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][Ring1][S][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c2c(C)c6oc2c1.c17ccncc1.C46=O.N45.C57 |
CHEMBL1367849 | COCCN(C(=O)COC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | [C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c18c(N)n%10c(=O)[nH]c1=O.c1%11ccccc1.c19ccco1.C4(=O)C6.C5C7.N478.C39=O.CO5.O36.C%10%11 |
CHEMBL4948893 | COc1nc(CNC(=O)C(C)C)nc(N2CCOCC2)n1 | [C][O][C][=N][C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c14nc6nc7n1.N16CCOCC1.C3(=O)C(C)C.CO4.C57.N35 |
CHEMBL4948894 | Cc1cc(C(=O)NCCn2c(=O)n(Cc3ccc(F)cc3)c3cccnc32)no1 | [C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][C][=N][O][Ring2][Ring1][N] | n17c(=O)n8c2cccnc21.c19ccc(F)cc1.Cc1cc6no1.C46=O.C5C7.N45.C89 |
CHEMBL4948895 | Cn1c(=O)n([C@H]2CCCN(C(=O)NC3CCCCC3)C2)c2ncccc21 | [C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | Cn1c(=O)n7c2ncccc21.C17CCCN4C1.C16CCCCC1.C45=O.N56 |
CHEMBL4948896 | O=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@H]1CCS(=O)(=O)C1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | c15nc2cc3c(cc2s1)OCCO3.C16CCS(=O)(=O)C1.O=C46.N45 |
CHEMBL1368122 | COc1ccccc1N(CC(=O)NCc1ccco1)S(C)(=O)=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c13ccccc17.c18ccco1.C4C2=O.S6(C)(=O)=O.N467.CO3.N25.C58 |
CHEMBL1368123 | N#CC(C#N)=CN=c1ccn(Cc2ccc(Cl)cc2Cl)cc1 | [N][#C][C][Branch1][Ring1][C][#N][=C][N][=C][C][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C] | N#CC(C#N)=CN=c1ccn3cc1.c14ccc(Cl)cc1Cl.C34 |
CHEMBL1368250 | O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1)N1CCCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] | O=S5(=O)c1ccc(S4(=O)=O)cc1.c17ccc(F)cc1.C16CCCC1.N15CCCC1.N346.C37 |
CHEMBL4948953 | CCCn1ncc(C)c1NC(=O)CN1CCCCC1=O | [C][C][C][N][N][=C][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O] | n14ncc(C)c13.N15CCCCC1=O.C2(=O)C5.CCC4.N23 |
CHEMBL1368251 | Cc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 | [C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][C][O][C][=C][Branch1][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][=C][Ring1][=Branch2][C][C][C][C][Ring1][=Branch2] | Cc1c9c(=O)oc2cc3oc4c(c3cc12)CCCC4.C7(CCC8)C(=O)O.C9CC5=O.C6(N)=O.N57.N68 |
CHEMBL1368252 | COc1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][C] | S7(=O)(=O)c1cccs1.c16cccc8c1.c1%10ccccc19.c1%11ccccc1.C4(=O)C5%11.C3%10=O.CO6.N48.O35.N79 |
CHEMBL1368254 | Cc1cc(NC(=O)c2ccccc2F)nc2c1c(=O)oc1ccccc12 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=C][Ring1][S][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | Cc1cc4nc2c1c(=O)oc1ccccc12.c15ccccc1F.C35=O.N34 |
CHEMBL4949023 | O=C(CCn1cnnn1)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][NH1][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Ring1][=C][C][Ring2][Ring1][C] | N15CCc2[nH]nc7c2C1.c17ccc2c(c1)OCO2.O=C5CC6.n16cnnn1 |
CHEMBL4949024 | Cc1cc(CN(C)C(=O)c2ncn(C(C)(C)C)n2)no1 | [C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][=N][O][Ring2][Ring1][Ring1] | Cc1cc7no1.c15ncn6n1.C6(C)(C)C.N34C.C35=O.C47 |
CHEMBL1368531 | COc1cc(OC)c(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(C)cc4)c32)cc1Cl | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#C][Cl] | n19c(=O)cc(C)c2c(C)nn%10c21.c16cc7c8cc1Cl.c1%10ccc(C)cc1.C5(=O)C9.CO6.O7C.N58 |
CHEMBL1368661 | Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nc2n(n1)C(C(F)F)CC(C)N2 | [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][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Branch1][C][C][N][Ring1][O] | c15nc2n(n1)C(C(F)F)CC(C)N2.Cc1nn6c(C)c14.c17ccc(Cl)cc1Cl.C35=O.C67.N34 |
CHEMBL4949081 | CCN1CCN(c2c(CN(CC(C)C)C(=O)Cc3ccc(F)cc3)c(C)nn2-c2cccc(F)c2)CC1 | [C][C][N][C][C][N][Branch2][Branch1][Ring2][C][=C][Branch2][Ring1][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring2][Rin... | c18c9c(C)nn1%11.N15CCN8CC1.c1%10ccc(F)cc1.c1%11cccc(F)c1.C7C(C)C.C4(=O)C%10.N467.CC5.C69 |
CHEMBL4949082 | CNC(=O)CCN(C)C(=O)c1coc(-c2ccnc(C)c2)n1 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][O][C][Branch1][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][=N][Ring1][N] | c17ccnc(C)c1.c16coc7n1.C3(=O)CC5.N45C.C46=O.CN3 |
CHEMBL4949083 | CCn1nnnc1-c1cccc(NC(=O)N2CCC3C(CCCN3C3CC3)C2)c1 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | N15CCC2C(CCCN27)C1.c19cccc6c1.n18nnnc19.C45=O.C17CC1.CC8.N46 |
CHEMBL4949084 | O=C(c1ccon1)N1CCCc2c(Br)cccc2C1 | [O][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][C][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N] | N13CCCc2c(Br)cccc2C1.c14ccon1.O=C34 |
CHEMBL4949085 | CC(C)c1nccc(C(=O)N2CCOC(C)(C)C2)n1 | [C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=N][Ring1][S] | N13CCOC(C)(C)C1.c15nccc4n1.CC5C.C34=O |
CHEMBL1368662 | CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(NC(=O)CC#N)cc1 | [C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][#N][C][=C][Ring1][N] | c17cccc2ccccc12.c19ccc8cc1.C5(=O)CC#N.C6C3=O.CN46.C49=O.N37.N58 |
CHEMBL1368663 | COCC(=O)/C=C1\Sc2ccccc2N1C | [C][O][C][C][=Branch1][C][=O][/C][=C][\S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | C3C(=O)C=C1Sc2ccccc2N1C.CO3 |
CHEMBL1368664 | CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1nonc1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][C] | c17[nH]c2ccccc2c16.c18nonc1C.C37=O.C48=O.CC5.O35.N46 |
CHEMBL1368797 | Cc1cccc(N=C(S)NCc2ccco2)c1C | [C][C][=C][C][=C][C][Branch1][#C][N][=C][Branch1][C][S][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][S][C] | Cc1cccc(N=C(S)N3)c1C.c14ccco1.C34 |
CHEMBL1368798 | COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][O][C] | c15nc(C)cc(C)c17.c13ccc6cc14.C7(N)=O.CO3.N56.O4C |
CHEMBL1368799 | COCCNc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1 | [C][O][C][C][N][C][=N][N][=C][Branch2][Ring2][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O][S][Ring2][Ring1][O] | c19c(N)n%10c(=O)[nH]c1=O.c18nnc%12s1.c1%11ccccc1.C7C4=O.C5C6.N49C.CO5.N68.S7%12.C%10%11 |
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