ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943879 | CCC(C)(C)NC(=O)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1] | C18CCCN7C1.C17CCN6CC1.c19ccncc1.CCC5(C)C.C48=O.N45.C69 |
CHEMBL4943880 | Cn1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | Cn1cc6cn1.c17ccccc1.c18ccccc1.C36=O.N345.C47.C58 |
CHEMBL4943881 | O=C(c1ccc(F)cc1F)N1CCCN(CCC2OCCO2)CC1 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C][N][Branch1][#Branch2][C][C][C][O][C][C][O][Ring1][Branch1][C][C][Ring1][=C] | c15ccc(F)cc1F.N13CCCN4CC1.C16OCCO1.O=C35.C4C6 |
CHEMBL4943882 | COc1ccc(Cc2nn(CN(C)CC(=O)Nc3ccc(Cl)cc3)c(=S)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][=N][N][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=S][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O] | c15ccc%10cc1.c19nn8c(=S)o1.c17ccc(Cl)cc1.C8N6C.C6C4=O.CO5.C9%10.N47 |
CHEMBL4943883 | CCOCCC(=O)NCC1(CC)CCCC1 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][C][C][C][C][C][Ring1][#Branch1] | C167CCCC1.C4CC2=O.CC3.O34.N25.C56.C7C |
CHEMBL4943884 | Cc1ccc2c(O)c(C(=O)N3CCCN(c4ccccc4C#N)CC3)cnc2n1 | [C][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C][C][=N][C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][N] | Cc1ccc2c(O)c7cnc2n1.N15CCCN6CC1.c16ccccc1C#N.C57=O |
CHEMBL4943885 | CC(C(=O)NCCCC1CCCN1C(=O)OC(C)(C)C)C1CC1 | [C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] | C17CCCN14.CC8C3=O.C6CC7.C5(C)(C)C.C24=O.C18CC1.N36.O25 |
CHEMBL1364297 | COC(=O)c1cn(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(=O)c2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1] | c16cn(NC(=O)C=7)c(=O)c2ccccc12.C=7c1ccc4c5c1.C36=O.CO3.O4C.O5C |
CHEMBL1365732 | CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2ccc(N(CC)CC)cc2C)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][C][=Ring2][Ring1][#Branch1][C] | c1%10[nH]c(C)c%11c1C.c18ccc9cc1C.C%11CC4=O.C3%10=O.N679.CC5.O35.N48.C6C.C7C |
CHEMBL1365733 | COc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c13ccc(S5(=O)=O)cc1.c16ccccc1.C4(C)CC6.CO3.N45 |
CHEMBL1365734 | C[C@@H]1CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN1 | [C][C@@H1][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring2][#C] | CC1CCCCCCCCC(=O)OCCNC(C)CCCCCCCCC(=O)OCCNC(C)CCCCCCCCC(=O)OCCN1 |
CHEMBL4944225 | Cc1nc2c(NCCC(=O)Nc3nccs3)ncnc2o1 | [C][C][=N][C][=C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][=C][N][=C][Ring1][P][O][Ring2][Ring1][Ring2] | Cc1nc2c6ncnc2o1.C5CC4=O.c17nccs1.N56.N47 |
CHEMBL4944226 | O=C(N[C@H]1CCC12CCCC2)C12CCCN1CCC2 | [O][=C][Branch1][=C][N][C@H1][C][C][C][Ring1][Ring2][C][C][C][C][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Branch2] | C14CCC12CCCC2.C125CCCN1CCC2.O=C35.N34 |
CHEMBL1365735 | COCCCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=Branch1][S][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][S][C][Ring1][=C] | c17c2c(nn18)CSC2.c18cccc(Cl)c1.C3(=O)C4=O.C5CC6.CO5.N36.N47 |
CHEMBL1365736 | CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC3)CC2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc(S5(=O)=O)cc1.N15CCC6CC1.N14CCC1.CC7C.C46=O |
CHEMBL1365737 | COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnccn3)c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][O] | n19c(C)cc8c1C.c16ccc%10cc1.c17cnccn1.C8(=O)C5.C%10C9.C47=O.CO6.O45 |
CHEMBL1365738 | Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1 | [C][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1ccc2nsnc2c1S4(=O)=O.c15ccncc1.N34.C35 |
CHEMBL4944272 | Cc1cncc(C(=O)NCc2ccnc(OC3CCC3)c2)c1 | [C][C][=C][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1cncc8c1.c19ccnc5c1.C16CCC1.C48=O.N47.C79.O56 |
CHEMBL4944273 | O=C(CC1CCCCC(=O)N1)Nc1ccccc1C(O)C(F)(F)F | [O][=C][Branch1][=C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | C14CCCCC(=O)N1.c13ccccc15.C5(O)C(F)(F)F.O=C2C4.N23 |
CHEMBL4944274 | CCN1CN([C@@H](C)c2ncc(C)o2)CC1=O | [C][C][N][C][N][Branch1][#C][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][=N][=O] | N14CN3CC1=O.c15ncc(C)o1.C35C.CC4 |
CHEMBL4944275 | O=C(Cc1cccnc1)NC1CCN(c2nnc3ccc(Cl)cn23)CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][P][C][=N][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S] | c15nnc2ccc(Cl)cn12.C16CCN5CC1.c17cccnc1.O=C4C7.N46 |
CHEMBL1877101 | CC(=O)NC1(c2ccc(F)cc2)CCN(C(=O)c2c(F)cccc2F)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][#Branch1] | C157CCN4CC1.c16c(F)cccc1F.c17ccc(F)cc1.CC3=O.C46=O.N35 |
CHEMBL1877102 | CC(=O)N1CCc2ccc(N)cc21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N13CCc2ccc(N)cc21.CC3=O |
CHEMBL1877103 | O=C(O)c1cc(-c2ccc(Cl)s2)[nH]n1 | [O][=C][Branch1][C][O][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][NH1][N][=Ring1][O] | c13cc4[nH]n1.c14ccc(Cl)s1.O=C3O |
CHEMBL1171505 | Cn1c(=O)n(C2CCN(CCCn3ccnc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21 | [C][N][C][=Branch1][C][=O][N][Branch2][Branch1][=N][C][C][C][N][Branch2][Ring2][P][C][C][C][N][C][=C][N][=C][Branch2][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=O][C][C][Ring... | Cn1c(=O)n%12c2cc(Cl)ccc21.n1%10ccnc%13c1=O.c1%13ccc(Cl)c%11c1.C1%12CCN7CC1.c19ccc(F)cc1.C7CC%10.C69=O.C8%11.N68 |
CHEMBL1170132 | C[N+](C)(C)CCNC(=O)/C=C/CCCCCCCCCC=C(Br)Br | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][C][C][C][C][C][=C][Branch1][C][Br][Br] | C=4CCCCCCCCCC=C(Br)Br.C[N+]2(C)C.C1(=O)C=4.C2C3.N13 |
CHEMBL4944322 | Cc1noc(C)c1CN(C)C(=O)[C@H]1CCCCN1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1] | Cc1noc(C)c15.C14CCCCN1.N23C.C24=O.C35 |
CHEMBL4944323 | O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@](O)(CO)C1 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][C@@][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][=Branch2] | O=S3(=O)c1ccc2c(c1)OCCO2.N13CCCC4(O)C1.C4O |
CHEMBL1159622 | Cc1ccc(O)c(C(=O)CCc2ccc3occc3c2)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O] | C14OC7C(O)C(O)C1O.Cc1ccc(O)c6c15.c18ccc2occc2c1.C6(=O)CC8.O45.C7O |
CHEMBL1160830 | NCC(=O)N[C@@H]1OC(CO)C(O)C(O)C1O | [N][C][C][=Branch1][C][=O][N][C@@H1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O] | C13OC4C(O)C(O)C1O.NCC2=O.N23.C4O |
CHEMBL1368658 | Cc1cc(C)n(CCc2nc3c4ccccc4nc(N4CCN(c5ccccc5F)CC4)n3n2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][=C][C][C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][N][Ring2][Ring1][#Branch1][N][=Ring2][Ring1][#Branch2][N][=Ring2][Ring2][C] | c19nc2c3ccccc3nc6n2n1.Cc1cc(C)n8n1.N16CCN7CC1.c17ccccc1F.C8C9 |
CHEMBL1368659 | CCOc1ccc(Oc2ccccc2NC(=O)C2=COCCO2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][O][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | C3(=O)C1=COCCO1.c15ccc6cc1.c17ccccc18.CC4.O45.O67.N38 |
CHEMBL1368783 | O=C(O)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1 | [O][=C][Branch1][C][O][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring1][P] | N15C(=O)C2CCCCC2C1=O.C14CCC5CC1.O=C4O |
CHEMBL4944363 | CCOC(=O)N1CCC(N2CCc3[nH]nc(CC)c3C2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][C][C][NH1][N][=C][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][Ring1][O][C][C][Ring1][P] | N17CCc2[nH]nc8c2C1.N15CCC7CC1.C45=O.CC6.O46.C8C |
CHEMBL4944364 | NC(=O)Cc1cccc(NC(=O)N[C@H]2COC[C@@H]2N2CCCCC2)c1 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c18cccc5c1.C16COCC17.N17CCCCC1.NC(=O)C8.C34=O.N35.N46 |
CHEMBL1368784 | CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][O][C][C][Ring2][Ring1][Branch1] | S7(=O)(=O)c1ccc8c(Cl)c1.N14CCC9CC1.C34=O.C5(C)=O.CC6.O36.N79.N58 |
CHEMBL1368785 | CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(F)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2] | c18ccc(S7(=O)=O)cc1.c19ccc(F)cc1.C5CC4=O.CC3=O.C6C9.N38.N57.N46 |
CHEMBL1368786 | O=C(CSc1nnc(CNc2ccccc2)o1)N1CCCc2ccccc21 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c18nnc7o1.c16ccccc1.O=C3C5.S58.C47.N46 |
CHEMBL1368787 | Cn1cc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)cn1 | [C][N][C][=C][Branch2][Ring1][#C][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][#Branch1] | N15CCc2c([nH]c3ccccc23)C1C(C)(C)C.Cn1cc6cn1.C56 |
CHEMBL4944433 | O=C(Cc1ccccc1O)N[C@H]1COc2cccc(Cl)c21 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C@H1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][#Branch2] | N3C1COc2cccc(Cl)c21.c14ccccc1O.O=C3C4 |
CHEMBL4944434 | COCCn1nc2n(c1=O)CCC1(CC2)CCN(C(=O)c2ccc(C)s2)CC1 | [C][O][C][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][S] | n16nc2n(c1=O)CCC1(CC2)CCN3CC1.c15ccc(C)s1.C4C6.C35=O.CO4 |
CHEMBL4944435 | Cc1ccc(F)cc1CC(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)c1ccccn1)C2 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#C] | N13CC2CCC1CN4C2.Cc1ccc(F)cc16.c15ccccn1.C6C3=O.C45=O |
CHEMBL4944436 | Nc1cc2c(cc1NC(=O)c1ccc3c(c1)CCNCC3)OCO2 | [N][C][=C][C][=C][Branch2][Ring1][O][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][Branch2][O][C][O][Ring2][Ring1][Branch1] | c16ccc2c(c1)CCNCC2.Nc1cc2c(cc15)OCO2.C46=O.N45 |
CHEMBL4944437 | COc1ccc(CCNC(=O)c2cc3c(=O)[nH]c(C)cn3n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C] | c18cc2c(=O)[nH]c(C)cn2n1.c15ccc9cc16.C9C7.C48=O.CO5.N47.O6C |
CHEMBL4944438 | O=C(c1cccnn1)N1CCCC[C@@H]1CCc1ccccc1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCCCC14.c13cccnn1.c15ccccc1.O=C23.C4C5 |
CHEMBL4944439 | Cc1noc(C)c1CCS(=O)(=O)C1CCCC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | C2CS(=O)(=O)C1CCCC1.Cc1noc(C)c12 |
CHEMBL4944440 | CN(CC(=O)NCc1cccs1)C(=O)CC(C)(C)c1ccccc1 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)CC7(C)C.c17ccccc1.c16cccs1.C4C2=O.CN34.N25.C56 |
CHEMBL1370642 | O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)NCc1ccco1 | [O][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | S8(=O)(=O)c1ccccc1.N16CCN8CC1.c19ccco1.O=C3C6.C45=O.N34.N57.C79 |
CHEMBL1370643 | O=C(NCCN1CCOCC1)c1ccc(=O)oc1 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1] | c15ccc(=O)oc1.N14CCOCC1.O=C25.C3C4.N23 |
CHEMBL1370644 | C[C@H](CCC(=O)O)[C@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C | [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][#C][C][=Branch1][C][=O][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C] | C15CCC2(C)C3C(=O)CC4C(C)(C)C(O)CCC4(C)C3C(=O)CC12C.CC5CCC(=O)O |
CHEMBL4944781 | O=S1(=O)CCC(S(=O)(=O)Oc2cccc3cccnc23)CC1 | [O][=S][=Branch1][C][=O][C][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | O=S1(=O)CCC(S(=O)(=O)O4)CC1.c14cccc2cccnc12 |
CHEMBL1370645 | CCOc1cc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)ccc1OC | [C][C][O][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][=C][C][=C][Ring2][Ring1][#Branch1][O][C] | N19C(=O)c2ccccc2S1(=O)=O.c16cc%10ccc17.C4(=O)C9.CC5.O56.C8%10.N48.O7C |
CHEMBL1370646 | COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl | [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c12nc(Cl)c(Cl)cc1Cl.COP(=S)(O2)OC |
CHEMBL1370647 | CNc1nc(SC)nc(N2CCOCC2)n1 | [C][N][C][=N][C][Branch1][Ring1][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C] | c13nc4nc5n1.N14CCOCC1.CN3.S5C |
CHEMBL1364174 | CCOC(=O)Cc1csc(NC(=O)C(C)(C)CC)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][=N] | C3(=O)C(C)(C)CC.c16csc5n1.C2(=O)C6.CC4.O24.N35 |
CHEMBL1364299 | Cc1nc2c(cc(Oc3ccc(S(=O)(=O)N4CCOCC4)cn3)c3ccsc32)s1 | [C][C][=N][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][#C][C][C][=C][S][C][=Ring1][Branch1][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N] | Cc1nc2c(cc6c3ccsc32)s1.c15ccc(S7(=O)=O)cn1.N17CCOCC1.O56 |
CHEMBL4944896 | C[C@H](N(C)C(=O)CCc1ccco1)C(C)(C)C | [C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | CC3C(C)(C)C.C2(=O)CC4.c14ccco1.N23C |
CHEMBL4944897 | Cc1c(CNC(=O)c2cncc3ncn(C)c23)cnn1C | [C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][N][=C][N][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][=N][N][Ring2][Ring1][Ring1][C] | c16cncc2ncn(C)c12.Cc1c7cnn1C.C46=O.C57.N45 |
CHEMBL1364300 | CCOCCCN=C(S)Nc1ccc(S(N)(=O)=O)cc1 | [C][C][O][C][C][C][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(N)(=O)=O)cc1.C3CCN=C(S)N4.CC2.O23 |
CHEMBL1364302 | Cc1onc(-c2c(F)cccc2Cl)c1C(=O)c1ccccc1O | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c15c(F)cccc1Cl.Cc1onc5c13.c14ccccc1O.C34=O |
CHEMBL1364303 | Cc1c(Cl)cccc1NC(=O)CCN1C(=O)NC(C)(C)C1=O | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O] | N14C(=O)NC(C)(C)C1=O.Cc1c3cccc1Cl.C2(=O)CC4.N23 |
CHEMBL1364304 | Cc1occc1C(=O)NN=C(S)Nc1ccccc1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)NN=C(S)N2.Cc1occc13.c12ccccc1 |
CHEMBL1371151 | Cc1ccc(S(=O)(=O)c2ccc(NC(=O)c3c(F)cccc3F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | Cc1ccc(S(=O)(=O)c2ccc5cc2)cc1.c16c(F)cccc1F.C46=O.N45 |
CHEMBL1371172 | N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 | [N][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n14.c15cccnc1.C45 |
CHEMBL4945456 | c1nnc(CN2CCn3c(CC4CC4)nnc3C2)s1 | [C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=Branch2][C][Ring1][=N][S][Ring2][Ring1][Ring1] | N15CCn2c7nnc2C1.c1nnc6s1.C18CC1.C56.C78 |
CHEMBL4945457 | O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc3[nH]ccc3c2)CC1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | S6(=O)(=O)c1ccc2[nH]ccc2c1.C17CCN6CC1.c18ccccc1.O=C47.N45.C58 |
CHEMBL4945458 | Cc1nc(CN2CCN(C(=O)c3ccccn3)[C@H]3CS(=O)(=O)C[C@H]32)no1 | [C][C][=N][C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=Branch2] | N15CCN4C2CS(=O)(=O)CC21.Cc1nc7no1.c16ccccn1.C46=O.C57 |
CHEMBL4945459 | C#Cc1cccc(N(C(=O)Cc2ccc(C)nc2)C(C)C)c1 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | C#Cc1cccc5c1.c16ccc(C)nc1.C3(=O)C6.N345.C4(C)C |
CHEMBL4945460 | CCc1[nH]ccc1C(=O)N[C@H](c1cccs1)C1(CO)CCC1 | [C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1] | c15[nH]ccc14.c16cccs1.C178CCC1.C24=O.C367.CC5.N23.C8O |
CHEMBL1371173 | O=C1NC(=S)NC(=O)C12C(c1ccc(F)cc1)N=C(S)NC2c1ccc(F)cc1 | [O][=C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Branch1][C][S][N][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1NC(=S)NC(=O)C12C3N=C(S)NC24.c13ccc(F)cc1.c14ccc(F)cc1 |
CHEMBL1371174 | CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)NC(S)=N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][C][S][=N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C6NC(S)=N1.c15ccccc1.c16cccs1.N34.C45 |
CHEMBL1371175 | COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c18cccc2cccnc12.c16ccc7cc1.C45=O.CO6.N47.N58 |
CHEMBL1371176 | Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][C][Branch1][P][N][N][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][=N] | n19nnc2cc(C)ccc21.Cc1ccc8cc1.N15CCC9CC1.n16nnnc17.C68.C57 |
CHEMBL4945464 | COc1ccccc1C(=O)N1CCOc2ccc(CN3CCCC3)cc2C1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][Ring1][P] | N14CCOc2ccc8cc2C1.c15ccccc17.N16CCCC1.C47=O.CO5.C68 |
CHEMBL4945465 | Cc1cc(CN2CC(C(N)=O)O[C@H](C)C2)c(OC(F)F)cc1C | [C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][O][C@H1][Branch1][C][C][C][Ring1][#Branch2][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1][C] | Cc1cc6c3cc1C.N14CC5OC(C)C1.O3C(F)F.C5(N)=O.C46 |
CHEMBL4945466 | Cc1cc(C)nc(CCNc2cc(C3CC(O)C3)nc(N)n2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][C][C][N][C][=C][C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc6n1.c15cc7nc(N)n1.C17CC(O)C1.C6C4.N45 |
CHEMBL4945467 | O=C(COc1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccco2)CC1 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | c16ccc2c(c1)OCO2.N13CCN4CC1.c17ccco1.O=C3C5.C47=O.O56 |
CHEMBL4945468 | N#Cc1ccccc1CN1CCC(Oc2ccccc2F)(C(=O)O)CC1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][P] | N#Cc1ccccc17.N15CCC36CC1.c14ccccc1F.C6(=O)O.C57.O34 |
CHEMBL4945470 | CC1COC(c2ccccc2)C(C)N1C(=O)c1cnc2ccccc2n1 | [C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c14cnc2ccccc2n1.CC1COC5C(C)N13.c15ccccc1.C34=O |
CHEMBL4945471 | Cc1ccccc1-n1ncc2c1NC(=O)C[C@]21C(=O)N(CC(N)=O)c2ccccc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | n13ncc2c1NC(=O)CC21C(=O)N(CC(N)=O)c2ccccc21.Cc1ccccc13 |
CHEMBL4945472 | Cc1nc(C(=O)NCCc2ccccc2N2CCOCC2)c(C)o1 | [C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | Cc1nc6c(C)o1.c17ccccc15.N15CCOCC1.C36=O.C4C7.N34 |
CHEMBL4945474 | CCOC(=O)CNS(=O)(=O)CC1CCCCC1 | [C][C][O][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1] | C16CCCCC1.S5(=O)(=O)C6.C2(=O)C4.CC3.O23.N45 |
CHEMBL4945475 | COc1ccc(OC)c(N2CCN(CC(=O)NCc3ccccc3OC)C2=O)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][O] | c15ccc6c%11c1.N1%11CCN9C1=O.c1%10ccccc17.C9C4=O.CO5.O6C.N48.C8%10.O7C |
CHEMBL4945476 | Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccco2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][N][C@@H1][Ring1][S][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][O] | N15C(=O)c2[nH]nc6c2C1c1ccco1.Cc1ccc5cc1.c16ccc(Br)cc1 |
CHEMBL1365756 | Cc1ccc(N2C(=O)C(F)(F)C2c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | N13C(=O)C(F)(F)C14.Cc1ccc3cc1.c14ccccc1 |
CHEMBL1365757 | CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C1c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C17C9C8C1%10.c19ccccc1.c1%10ccccc1.C37=O.C48=O.CC5.O35.O46.C6C |
CHEMBL1365881 | CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2 | [C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17c[nH]c2ccccc12.c16ccc2c(c1)OCO2.C5(C7)C4=O.CC3=O.N35.N46 |
CHEMBL4945486 | COC(=O)c1cnc(CO)c(Cl)c1 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c13cnc4c(Cl)c1.C23=O.CO2.C4O |
CHEMBL1365882 | C=CCC1C=CC(Oc2ccc(OC)cc2)C(COC(=O)c2ccc(Br)cc2)O1 | [C][=C][C][C][C][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch2] | C19C=CC5C%10O1.c16ccc7cc1.c18ccc(Br)cc1.C=CC9.C38=O.O56.O7C.C4%10.O34 |
CHEMBL1365883 | CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCOC(C)C)CC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][C][C][Ring1][S][C][=C][Ring2][Ring1][O] | c1%11ccc(S%10(=O)=O)cc1.C14CCC%12CC1.C9CC6.CC3=O.C5%12=O.C7(C)C.N3%11.N8%10.C84.N59.O67 |
CHEMBL1365884 | CC(CN1CCCC(C(N)=O)C1)c1ccccc1 | [C][C][Branch1][P][C][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCCC3C1.c14ccccc1.CC4C2.C3(N)=O |
CHEMBL1366015 | CCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc(Cl)c1 | [C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cc2cc(C)ccc2nc1O.c16cccc(Cl)c1.CCC4.N345.C36=O.C57 |
CHEMBL4945498 | CCN(CC(C)C)C(=O)C1(S(C)(=O)=O)CCOCC1 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][C][C][Ring1][#Branch2] | C15(S(C)(=O)=O)CCOCC1.C4C(C)C.N234.C25=O.CC3 |
CHEMBL4945499 | Cc1c(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C@@][Branch1][C][F][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch2][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=C]... | C15(F)OC(F)(F)C(F)(F)C1(F)F.Cc1c4c(=O)n6n1C.C3(=O)C5(F)F.c16ccccc1.N34 |
CHEMBL4945500 | COc1ccc([C@@H](NS(=O)(=O)c2ccccc2C)C2CC(O)C2)cn1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Branch1][C][O][C][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch1] | S5(=O)(=O)c1ccccc1C.c13ccc7cn1.C16CC(O)C1.C467.CO3.N45 |
CHEMBL4945501 | CCOc1cc(Cl)ccc1C(=O)OCc1nnc(C)n1C | [C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C] | c15cc(Cl)ccc16.c17nnc(C)n1C.C26=O.CC3.O35.O24.C47 |
CHEMBL1366016 | Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc12 | [C][C][=C][O][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][Ring2][Ring1][#Branch2] | Cc1coc2c(C)c3oc(=O)c8c(C)c3cc12.N17CCOCC1.C8CC5=O.C6C7.N56 |
CHEMBL1366137 | Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4F)nn23)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][S] | c1%11nnc2ccc%12nn12.Cc1ccc%10cc1.c19ccccc1F.C8C6=O.C5%10=O.C7C%11.N57.S8%12.N69 |
CHEMBL1366138 | COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCc3cccs3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | c15ccc(S8(=O)=O)cc1.N18CCN6CC1.c19cccs1.C6C4=O.C7C9.CO5.N47 |
CHEMBL1366139 | O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccccc1 | [O][=C][Branch2][Ring1][Branch2][N][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C4NN1C(=O)C2C3C=CC(O3)C2C1=O.c14ccccc1 |
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