ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1371286 | CCOc1ccccc1NC(=O)c1cc(CC(C)C)oc1C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][=Ring1][=Branch2][C] | c14ccccc15.c16cc7oc1C.C7C(C)C.C26=O.CC3.O34.N25 |
CHEMBL1308248 | Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3Cl)nnc12 | [C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][C][=Ring1][#C][Ring2][Ring1][Ring1] | Cc1cc(C)c2c(n1)sc1c(=O)n4nnc12.c15ccccc1Cl.C45 |
CHEMBL1308249 | CCC12CN3CC(CC)(CN(C1)C3c1cccnc1)C2=O | [C][C][C][C][N][C][C][Branch1][Ring1][C][C][Branch2][Ring1][Ring1][C][N][Branch1][Ring2][C][Ring1][#Branch2][C][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | C124CN3CC5(CN(C1)C36)C2=O.c16cccnc1.CC4.C5C |
CHEMBL1308250 | COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)CCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c19ccc2c(c1)CCC2.c16ccc8cc1.C4(=O)C7.C5(=O)C9.N57C.CO6.N48 |
CHEMBL4941468 | Cc1nnc(NC2CCCCCCC2)[nH]c1=O | [C][C][=N][N][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch2][NH1][C][Ring1][#C][=O] | Cc1nnc3[nH]c1=O.C14CCCCCCC1.N34 |
CHEMBL4941469 | Cc1cnn(CC2CCCN2C(C)C(=O)Nc2ncccn2)c1 | [C][C][C][=N][N][Branch2][Ring1][#Branch2][C][C][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring2][Ring1][=Branch1] | Cc1cnn6c1.C17CCCN14.c15ncccn1.C4(C)C3=O.C67.N35 |
CHEMBL4941470 | Cc1nn(C)c(C)c1CCC(=O)N(C)Cc1cc2cc(F)ccc2[nH]1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15cc2cc(F)ccc2[nH]1.Cc1nn(C)c(C)c16.C6CC3=O.N34C.C45 |
CHEMBL4941471 | Cc1cccc(CNC(=O)c2[nH]c3ccc(F)cc3c2NC(=O)c2ccccc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N] | c18[nH]c2ccc(F)cc2c17.Cc1cccc%10c1.c19ccccc1.C48=O.C59=O.C6%10.N46.N57 |
CHEMBL1308251 | O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][O][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C18C2CC3OC(=O)C1C3C2.c17ccccc1.O=C5C6.C48=O.O46.N57 |
CHEMBL1310166 | CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2ccc(OC)cc2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][Branch1][Branch1][C][C][C][O][=N][N][Ring1][=Branch2][C][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#C] | C5(=O)C1=C(C)Nc2nc%10nn2C1c1ccc7cc1.c19ccc8cc1.C%10CCO.C49=O.CC6.O46.N58.O7C |
CHEMBL1310167 | CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | S5(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C.CC1CCCCC16.C3(=O)C4.N45C.N36 |
CHEMBL1310168 | Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3cc(C)on3)c3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | n1%10cc%11c2ccccc21.Cc1ccc9cc1.c18cc(C)on1.C7C5=O.C49=O.C6C%10.N46.S7%11.N58 |
CHEMBL4941473 | CCc1nocc1CNc1cc(C(F)(F)F)n(C)n1 | [C][C][C][=N][O][C][=C][Ring1][Branch1][C][N][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring1][#Branch2] | c13cc5n(C)n1.c14nocc16.C5(F)(F)F.CC4.C26.N23 |
CHEMBL4941474 | CCCCC(=O)N1CCC(N(Cc2ccc(Cl)cc2)C(=O)CN(CCOC)S(=O)(=O)CCC)CC1 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][Branch1][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring2][Ring1][=N] | N13CCC%10CC1.c1%11ccc(Cl)cc1.CCCCC3=O.S9(=O)(=O)CCC.C4(=O)C7.N46%10.N789.C8C5.C6%11.O5C |
CHEMBL4941475 | O=C(CCc1ccc(-c2ccc(Cl)cc2)[nH]1)NCc1cnn2cccnc12 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][N][N][C][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] | c16cnn2cccnc12.c17ccc(Cl)cc1.c15ccc7[nH]1.O=C3CC5.N34.C46 |
CHEMBL4941476 | Cn1nc(-c2ccccn2)c2[nH]c(-c3cccc(Cl)c3)nc21 | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][NH1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=Ring1][N][Ring2][Ring1][Branch1] | Cn1nc4c2[nH]c5nc21.c15cccc(Cl)c1.c14ccccn1 |
CHEMBL4941477 | Cc1cc(N(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)n1 | [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | Cc1cc5nc6n1.N16CCN4CC1.c17cccs1.N5(C)C.C47=O |
CHEMBL4941478 | CCN(CC)c1ccc(C(=O)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Branch1][C][C][C][Ring1][N][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | c1%10ccc2nc8cc(C)c2c1.c19ccc%11cc1.N18CCCC1.N679.C5%11=O.CC6.C7C.N5%10 |
CHEMBL4941479 | O=C1CCc2cc(NC(=O)N3CCC[C@H](c4cc(F)ccc4F)C3)ccc2N1 | [O][=C][C][C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][O] | O=C1CCc2cc7ccc2N1.c18cc(F)ccc1F.N16CCCC8C1.C56=O.N57 |
CHEMBL4941480 | CN(Cc1ccsc1)C(=O)C1CC(=O)N(C)C1c1cccnc1 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | C14CC(=O)N(C)C16.c16cccnc1.c15ccsc1.CN23.C24=O.C35 |
CHEMBL4941481 | Cc1ccc2c(c1)Oc1cc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)cc1C(=O)N2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2] | Cc1ccc2c(c1)Oc1cc(Cl)c(S4(=O)=O)cc1C(=O)N2.N14CC(C)OC(C)C1 |
CHEMBL1310169 | CCOc1ccccc1NC(=O)C(NCCc1ccc(OC)cc1)c1ccccc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][S][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc18.c1%10ccc5cc1.c19ccccc1.C2(=O)C69.C7C%10.CC3.O34.N28.N67.O5C |
CHEMBL1310180 | O=C1C2CCCN2C(c2ccccc2)N1c1cccc(Cl)c1 | [O][=C][C][C][C][C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=C1C2CCCN2C4N13.c13cccc(Cl)c1.c14ccccc1 |
CHEMBL4941482 | O=C(C1CCC1)N1CC(n2ccnc2)C1 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2] | N13CC5C1.n15ccnc1.C14CCC1.O=C34 |
CHEMBL4941483 | Cc1cc(C)n(C(=O)C2C(C)ON(c3ccccc3)C2c2ccccc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][C][Branch1][C][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch2] | C14C(C)ON(c2ccccc2)C15.Cc1cc(C)n(C4=O)n1.c15ccccc1 |
CHEMBL4941484 | C[C@@H]1Oc2ccc(NC(=O)COc3ccc(F)cc3)cc2NC1=O | [C][C@@H1][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][N][C][Ring2][Ring1][=Branch1][=O] | CC1Oc2ccc7cc2NC1=O.c16ccc(F)cc1.C4(=O)C5.N47.O56 |
CHEMBL4941485 | C[C@H](NC(=O)c1ccncc1O)c1noc(Cc2ccccc2)n1 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] | c15ccncc1O.c16noc7n1.c18ccccc1.CC46.C35=O.N34.C78 |
CHEMBL1306042 | Cc1cc(N2CCOCC2)nc(SCc2c(Cl)cccc2Cl)n1 | [C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][#C][S][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][=Branch1] | Cc1cc4nc6n1.c15c(Cl)cccc1Cl.N14CCOCC1.S36.C35 |
CHEMBL4941486 | CC(OC1CCCCC1)C(=O)NOC1CCCCO1 | [C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][O][C][C][C][C][C][O][Ring1][=Branch1] | CC2C(=O)NO3.C14CCCCC1.C13CCCCO1.O24 |
CHEMBL4941487 | O=C(CC1CCCC1)NCc1ccc([C@@H](O)c2cccs2)s1 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][N][C@@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][N] | c15ccc6s1.C18CCCC1.c17cccs1.O=C3C8.C67O.N34.C45 |
CHEMBL4941488 | Cc1c(C(=O)O)nn(-c2cccc(F)c2)c1Oc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)NC1CC1 | [C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c15ccc7cc1S6(=O)=O.Cc1c9nn%11c14.c1%11cccc(F)c1.C1%10CCCC1.C9(=O)O.C3%10=O.C18CC1.O45.N37.N68 |
CHEMBL4941489 | Cc1nn(C(C)(C)C)cc1C(=O)Nc1n[nH]c2c(Cl)cccc12 | [C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c14n[nH]c2c(Cl)cccc12.Cc1nn6cc15.C6(C)(C)C.C35=O.N34 |
CHEMBL4941490 | O=C(c1ccc(F)cc1)N1CCC2(CC1)C[C@@H](N1CCCCC1)CCO2 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][=C] | N13CCC2(CC1)CC4CCO2.c15ccc(F)cc1.N14CCCCC1.O=C35 |
CHEMBL4941491 | O=C(NCCc1c[nH]cn1)c1cccc(NCc2cccs2)c1 | [O][=C][Branch1][O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=N] | c17cccc6c1.c18c[nH]cn1.c19cccs1.O=C37.C4C8.N34.N56.C59 |
CHEMBL4941492 | Cc1n[nH]c(C)c1-c1cc(-c2c(C)n[nH]c2C)c(C#N)c(N)n1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][S] | c13cc4c(C#N)c(N)n1.Cc1n[nH]c(C)c13.c14c(C)n[nH]c1C |
CHEMBL4941493 | CC(=O)O[C@H](c1ccccc1)c1nc(C2CCN(C(=O)C(C)(C)C)CC2)no1 | [C][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=N][O][Ring1][P] | C18CCN4CC1.c17ccccc1.c16nc8no1.C4(=O)C(C)(C)C.CC3=O.C567.O35 |
CHEMBL4941494 | CC(C)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)OC(=O)C1=O | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=O] | N16CC2(CCN4CC2)OC(=O)C1=O.C5(C)(C)C.CC6C.C34=O.O35 |
CHEMBL4941495 | C=CCNC(=O)CN1CCCN(CC(=O)NCC=C)c2ccccc21 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][C][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | N16CCCN7c2ccccc21.C3(=O)C6.C7C4=O.C=CC5.C8C=C.N35.N48 |
CHEMBL4941496 | CCCCN1C(=O)c2c(NC(C)=O)c3cc(OC)ccc3n2C[C@@]1(C)C(=O)NC1CCCCC1 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Ring1][#C][C][C@@][Ring2][Ring1][Ring2][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | N1%10C(=O)c2c7c3cc6ccc3n2CC19C.C18CCCCC1.CCCC%10.C4(C)=O.C59=O.N47.O6C.N58 |
CHEMBL1306044 | CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC | [C][C][C][C][=N][C][=C][Branch2][Ring1][#Branch2][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][N][Branch1][Ring1][C][C][C][C] | c19nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n18.CCC9.C8C5.N567.C6C.C7C |
CHEMBL1306046 | Cc1nn(CC(=O)N2CCOCC2)c(=O)c2ccccc12 | [C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Cc1nn4c(=O)c2ccccc12.N13CCOCC1.C4C3=O |
CHEMBL4941501 | Clc1ccc(CCNc2nc(-c3ccccc3)no2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring2] | Clc1ccc6cc1.c15nc7no1.c17ccccc1.C6C4.N45 |
CHEMBL4941503 | Cc1cc(S(=O)(=O)N2CC(C)(C)[C@H]2c2nccn2C)c(F)cc1F | [C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][=Branch1][F] | Cc1cc(S3(=O)=O)c(F)cc1F.N13CC(C)(C)C14.c14nccn1C |
CHEMBL4941504 | CCOC(=O)C(c1cc(Cl)cc(Cl)c1)N(CC)C(=O)C(C)S(=O)(=O)C(C)C | [C][C][O][C][=Branch1][C][=O][C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C] | C3(=O)C(C)S(=O)(=O)C(C)C.c17cc(Cl)cc(Cl)c1.C2(=O)C57.N356.CC4.O24.C6C |
CHEMBL4941505 | Cc1cc(C)nc(NC(=O)N2CCC[C@@H]2CO)c1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][O][=C][Ring1][P] | Cc1cc5nc(C)c1.N14CCCC16.C34=O.N35.C6O |
CHEMBL1306048 | O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCCCC1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c17ccccc15.c18ccccc1.N13CCCCC1.C4C3=O.O=C27.N26.C68.O45 |
CHEMBL1308063 | O=C(O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1 | [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C13C(=O)NCCN12.c14ccc(F)c(F)c1.O=C(O)C3.C24 |
CHEMBL515956 | COc1ccc2c3c1O[C@H]1c4c(c5cccc(C)c5n4C)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C@@][Branch1][C][O][C@@H1][Branch1][Branch1][C][Ring2][Ring1][Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2... | c16ccc2c3c1OC1c4c(c5cccc(C)c5n4C)CC4(O)C(C2)N7CCC314.C18CC1.CO6.C78 |
CHEMBL516603 | O=C(O)c1ccc(CCN2CCCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][=C][C][C][N][C][C][C][C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][P] | c1%11ccc%12cc1.N18CCCC%10C1.c19ccc6cc1.c17ccc%13cc1.c1%13ncco1.O=C%11O.C%12C8.N9%10.O67 |
CHEMBL1206496 | NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2cccs2)cc1Oc1ccccc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | NS(=O)(=O)c1cc(S(=O)(=O)O)c6cc13.c14ccccc1.c17cccs1.N56.C57.O34 |
CHEMBL1790808 | CC[C@@H](C)[C@H](N=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)OC | [C][C][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C] | c18ccc(C#Cc2ccccc2)cc1.CCC(C)C(N=C(N)N)C4=O.C7(C8)C3=O.C6C5=O.N46.N57.O3C |
CHEMBL1308256 | O=C(NCC(c1ccco1)N1CCCCC1)C(c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCCCC1.c16ccccc1.c17ccccc1.O=C2C67.c15ccco1.C3C45.N23 |
CHEMBL4941513 | O=C(c1cc2c(s1)CCCC2)N1CCc2ccccc21 | [O][=C][Branch1][S][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14cc2c(s1)CCCC2.N13CCc2ccccc21.O=C34 |
CHEMBL4941514 | CC1=C(C)CN(C(=O)N[C@@H](C)c2ncc(C)o2)CC1 | [C][C][=C][Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C] | CC1=C(C)CN3CC1.c16ncc(C)o1.C34=O.C56C.N45 |
CHEMBL4941515 | COc1ccc(-c2nc(NCc3nnc4ccccn34)[nH]c(=O)c2C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][#N][C][=C][Ring2][Ring1][#Branch2] | c19nc7[nH]c(=O)c1C#N.c18nnc2ccccn12.c15ccc9cc1.CO5.N67.C68 |
CHEMBL4941516 | CCc1onc(C)c1[C@@H]1CCCN1C(=O)Nc1cccc(F)c1 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15onc(C)c16.c14cccc(F)c1.C16CCCN12.C23=O.CC5.N34 |
CHEMBL4941517 | Cc1ccc(NC(=O)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][C][=C][Ring2][Ring1][=N] | c19ccc2c(c1)OCO2.N16CCN8C(=O)C1.Cc1ccc7cc1.C5(=O)CC6=O.N57.C89 |
CHEMBL1308258 | CC(C)COC(=O)c1cc(O)nc2ccccc12 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15cc(O)nc2ccccc12.CC(C)C4.C35=O.O34 |
CHEMBL1308259 | CN(CC(=O)Nc1ccccc1Br)c1ncnc2sccc12 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c15ncnc2sccc12.c16ccccc1Br.C4C3=O.CN45.N36 |
CHEMBL1308260 | CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1ccco1 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][Ring2][C][=C][C][=C][O][Ring1][Branch1] | CC(=O)C1=C(C)NC(S3)=C(C#N)C15.c14ccc(F)cc1.c15ccco1.C3C4=O |
CHEMBL1308261 | CCc1nc(O)c(C#N)c2c1CCCC2 | [C][C][C][=N][C][Branch1][C][O][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1] | c13nc(O)c(C#N)c2c1CCCC2.CC3 |
CHEMBL4941529 | NCCc1cc(Cl)ccc1Br | [N][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br] | c12cc(Cl)ccc1Br.NCC2 |
CHEMBL4941530 | CCOc1ccc(CC(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][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][=C][Ring2][Ring1][=Branch2] | N14CCC2(CC1)C(=O)N(C)c1ccccc12.c16ccc7cc1.C7C4=O.CC5.O56 |
CHEMBL4941531 | N#Cc1cccc(CN2CCN(c3ccncc3)C[C@@H](O)C2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | N14CCN5CC(O)C1.N#Cc1cccc6c1.c15ccncc1.C46 |
CHEMBL1308262 | CCN(CC)c1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2] | C=%11c1nc2ccccc2s1.c19ccc%10cc1.C5(=O)C6.C4(=O)C=%11.N789.CC7.C8C.N5%10.O46 |
CHEMBL1308263 | Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1 | [C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n14.c14ccc(F)cc1 |
CHEMBL1308264 | Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cccs1 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1[nH]c2ccccc2c15.C5(=O)C3=O.c16cccs1.N34.C46 |
CHEMBL4939265 | COC(=O)C[C@H](NC(=O)c1oc(C)nc1C)C1CCCCC1 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] | c15oc(C)nc1C.C2(=O)CC46.C16CCCCC1.C35=O.CO2.N34 |
CHEMBL1310346 | CNCC(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1F | [C][N][C][C][Branch1][C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][F] | c18cc5c6cc1F.c19ccccc1.c1%10ccccc1.C7C8O.CN7.O35.C39.O46.C4%10 |
CHEMBL1310347 | COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Ring2][=O] | c16cn(C)c2ccc(S5(=O)=O)cc2c1=O.N15CCCCC1.C46=O.CO4 |
CHEMBL1310348 | Cc1cccc2c1N1C(=O)c3c(C(=O)O)cccc3C1CC2C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=Branch2][C][Ring1][=N][C][C][Ring1][P][C] | Cc1cccc2c1N1C(=O)c3c4cccc3C1CC2C.C4(=O)O |
CHEMBL1310349 | Cc1cc2occ(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)c2cc1C | [C][C][=C][C][O][C][=C][Branch2][Ring1][P][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][Branch1][C][C][C][Ring1][#Branch2][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C] | c18sc2c(c1C#N)CCC(C)C2.Cc1cc2occ9c2cc1C.C9C5=O.C7C6=O.O57.N68 |
CHEMBL4939286 | C[C@H]1COCCN1Cc1csc(-c2ccco2)n1 | [C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2] | CC1COCCN13.c14csc5n1.c15ccco1.C34 |
CHEMBL4939288 | CN(CCCc1ccccc1)c1cc(C2CC(O)C2)ncn1 | [C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][=N][C][=N][Ring1][O] | c14cc6ncn1.c15ccccc1.C16CC(O)C1.C3CC5.CN34 |
CHEMBL1310358 | COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N] | N19C(=O)NC(=O)C=8C1=O.C=8c1ccc5c6c17.c14ccc%10cc1.CO4.C9%10.O5C.O6C.O7C |
CHEMBL1310359 | O=C(Nc1ccccc1-c1ccccc1)c1ccco1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c13ccccc15.c15ccccc1.c14ccco1.O=C24.N23 |
CHEMBL1310360 | CC(C)c1cccc(C(C)C)c1NC(=O)CCl | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Cl] | c14cccc5c13.C2(=O)CCl.CC4C.C5(C)C.N23 |
CHEMBL1310361 | CCC(C)(C)NC(=O)Nc1cc(Cl)ccc1OC | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c16cc(Cl)ccc14.CCC5(C)C.C23=O.N25.N36.O4C |
CHEMBL1305923 | CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCCCC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | c19ccc(S8(=O)=O)cc1.N15CCCCCC1.C7C3=O.C6C5=O.CC4=O.N78C.N49.O36 |
CHEMBL4939297 | O=c1ccccn1Cc1cc(Cl)c2c(c1)OCCO2 | [O][=C][C][=C][C][=C][N][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c14cc(Cl)c2c(c1)OCCO2.O=c1ccccn13.C34 |
CHEMBL4939298 | Cc1cccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | C167Cc2ccccc2C1.Cc1cccc5c1.C4(=O)C7.C6(=O)O.N45 |
CHEMBL1306051 | CN(NS(C)(=O)=O)c1ncc(C(F)(F)F)cc1Cl | [C][N][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | CN(NS(C)(=O)=O)c1ncc2cc1Cl.C2(F)(F)F |
CHEMBL1306052 | CC(=O)Nc1ccc(Cc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c16nc2c(=O)n(C)c(=O)n(C)c2[nH]1.c15ccc7cc1.CC4=O.N45.C67 |
CHEMBL1306053 | Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2c1 | [C][C][=C][C][Branch1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][#C] | Cc1cc(C)c2nc8cc6c2c1.c17ccc(S(N)(=O)=O)cc1.c18ccccn1.C46=O.N45.C57 |
CHEMBL4939309 | O=S(=O)(c1cccc(Br)c1)N1CCc2[nH]cnc2C1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2] | O=S3(=O)c1cccc(Br)c1.N13CCc2[nH]cnc2C1 |
CHEMBL1306054 | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | c15ccc(S4(=O)=O)cc1.c16nn7ccc1=O.c17ccc(F)cc1.N14CCOCC1.O=C36.N35 |
CHEMBL1308068 | COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | c19cc%11nc2ccccc12.c17ccc%10cc1.c1%11ccco1.C5(=O)C6.C49=O.CO7.C8%10.N58.O46 |
CHEMBL4939310 | CN(C)c1ncccc1NC(=O)c1ccc(C#N)cc1 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.c13ncccc14.CN3C.C25=O.N24 |
CHEMBL4939311 | Cc1nnc(CN(C)Cc2cc(C(=O)O)ccc2Cl)s1 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Cl][S][Ring2][Ring1][Ring1] | c17cc5ccc1Cl.Cc1nnc6s1.N34C.C5(=O)O.C36.C47 |
CHEMBL4939312 | Cc1ccc(Br)cc1C(N)=O | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | Cc1ccc(Br)cc12.C2(N)=O |
CHEMBL4939313 | O=C(NCC1CC1)[C@]1(F)CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C@][Branch1][C][F][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][S] | S5(=O)(=O)c1ccc(Cl)s1.C16(F)CCCN5C1.O=C36.C17CC1.N34.C47 |
CHEMBL4939314 | CCC1(CC)CCN(C(=O)Cc2ccc(-n3cnnc3)cc2)C1 | [C][C][C][Branch1][Ring1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][Branch1] | C156CCN4C1.c17ccc8cc1.n18cnnc1.C4(=O)C7.CC5.C6C |
CHEMBL4939315 | CC(NC1CC1)C(=O)N1CC(c2cccc(F)c2)OCC1(C)C | [C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][C][Ring1][=N][Branch1][C][C][C] | N13CC6OCC1(C)C.c16cccc(F)c1.CC4C3=O.C15CC1.N45 |
CHEMBL4939316 | CCN1C[C@@H](NC(=O)c2cccc(-c3cc(C)nc4ccccc34)c2)CC1=O | [C][C][N][C][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring1][P][C][C][Ring2][Ring1][=Branch2][=O] | c19cc(C)nc2ccccc12.N18CC6CC1=O.c17cccc9c1.C57=O.CC8.N56 |
CHEMBL1308069 | CCc1cccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][#Branch1] | n16c(=O)[nH]c2ccsc2c1=O.c17cccc5c1.C4(=O)CCC6.CC7.N45 |
CHEMBL1308070 | Cc1cc(Cl)ccc1OC(C)C(=O)NCCc1ccc2c(c1)OCCO2 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.Cc1cc(Cl)ccc15.C4(C)C3=O.C6C7.O45.N36 |
CHEMBL1308072 | COc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c18ccccc1.C4C3=O.N37C.CO5.O46.C78 |
CHEMBL518357 | COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N4CCCCC4)nc3)c2cc1OC | [C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][P][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C] | c18cc2nccc9c2cc1%11.c1%10ccc%13nc1.N17CCCCC1.C%12C7=O.C56=O.CO8.O9%10.N5%13.N6%12.O%11C |
CHEMBL4930078 | COc1ccc(C)cc1CN[C@@H](C)c1nnc2n1CCC2 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][C@@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] | c13ccc(C)cc17.c16nnc2n1CCC2.C56C.CO3.C47.N45 |
CHEMBL4930676 | OCCN1CCC[C@H](c2nc(-c3ccc(F)c(F)c3)n[nH]2)C1 | [O][C][C][N][C][C][C][C@H1][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][NH1][Ring1][=N][C][Ring2][Ring1][Ring1] | c16ccc(F)c(F)c1.N14CCCC5C1.c15nc6n[nH]1.OCC4 |
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