ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943316 | Cc1c(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)n(C)c2c(C)cccc12 | [C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=C][N][Branch1][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring1][#Branch1] | N14CCC(O)(C2CCOCC2)C(C)C1.Cc1c5n(C)c2c(C)cccc12.C45=O |
CHEMBL4943317 | O=C(COC(=O)c1ccccn1)Nc1ccc2c(c1)CCC2 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)CCC2.c17ccccn1.O=C4C5.C37=O.O35.N46 |
CHEMBL4943318 | CCC(=O)Nc1ccc(Cl)cc1Cl | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.CCC2=O.N23 |
CHEMBL1308389 | Cc1ccccc1NC(S)=NCC(c1cccnc1)N(C)C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][S][=N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C] | N3C(S)=NCC24.Cc1ccccc13.c14cccnc1.N2(C)C |
CHEMBL1308390 | O=C(c1ccco1)N1CCC(N2CCN(c3ccccc3F)CC2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring1] | N14CCC6CC1.N16CCN5CC1.c15ccccc1F.c17ccco1.O=C47 |
CHEMBL1309156 | Cn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1 | [C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCCc2ccccc21.Cn1c6nnc17.c17ccccc1.C5C4=O.S56 |
CHEMBL4943366 | CCc1nsc(N[C@H]2CC(=O)N(CCN(C)CCOC)C2)n1 | [C][C][C][=N][S][C][Branch2][Ring1][Branch2][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][Branch1][C][C][C][C][O][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | C17CC(=O)N8C1.c19nsc6n1.C8C4.N45C.C5C3.CC9.N67.O3C |
CHEMBL4943367 | Cc1ccc(C)c(C(=O)N2C[C@@H]3CN(C(=O)C4CCC4)C[C@]3(C(=O)O)C2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C@][Ring1][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][#Branch2] | N15CC2CN6CC28C1.Cc1ccc(C)c9c1.C17CCC1.C59=O.C67=O.C8(=O)O |
CHEMBL4943368 | CNC(=NC(C)C1CCCO1)N1CCC(C)CC1 | [C][N][C][=Branch1][=N][=N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | CNC(=NC2C)N1CCC(C)CC1.C12CCCO1 |
CHEMBL4943369 | C[C@@H](Cn1cncn1)C(=O)NCc1cccnc1N1CCN(C)CC1 | [C][C@@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c16cccnc14.N14CCN(C)CC1.CC(C5)C2=O.n15cncn1.N23.C36 |
CHEMBL1309157 | CC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 | [C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][Ring1][#Branch2][=C][/C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][Ring1][#C] | CC1=C(C#N)C(=O)NC(=O)C1=3.c14ccc(S(N)(=O)=O)cc1.C=3c1ccc4o1 |
CHEMBL1309158 | NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][C] | NS(=O)(=O)c1cccc5c1.c16cc2ccccc2o1.C46=O.N45 |
CHEMBL1310201 | Cc1ccc(CC(=O)O/N=C(\N)c2ccccn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][/N][=C][Branch1][C][\N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | O3N=C(N)c1ccccn1.Cc1ccc4cc1.C4C3=O |
CHEMBL4943448 | C[C@H]1CN(c2ncccc2Br)CCN1S(C)(=O)=O | [C][C@H1][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][C][C][N][Ring1][=N][S][Branch1][C][C][=Branch1][C][=O][=O] | CC1CN4CCN13.c14ncccc1Br.S3(C)(=O)=O |
CHEMBL4943449 | CC(C)c1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)Cc2ccc(Cl)cc2)n1 | [C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][S][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2] | c16cc(=O)[nH]c8n1.n18nc9cc15.c17ccc(Cl)cc1.C4(=O)C7.CC6C.C19CC1.N45 |
CHEMBL4943450 | O=C(NCc1cccnc1)c1ccc2c(=O)n(-c3cccc(Cl)c3)cnc2c1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][Ring1][=C][=C][Ring2][Ring1][C] | c16ccc2c(=O)n8cnc2c1.c18cccc(Cl)c1.c17cccnc1.O=C46.N45.C57 |
CHEMBL4943451 | COc1nc2c(cc1CNC(=O)[C@H]1CC13CCCC3)C(=O)N(C1CCCC1)C2 | [C][O][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch2] | c15nc2c(cc18)C(=O)N9C2.C17CC12CCCC2.C19CCCC1.C47=O.CO5.C68.N46 |
CHEMBL4943452 | O=C(Nc1nnc(-c2cccs2)o1)C(c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nnc7o1.c15ccccc1.c16ccccc1.O=C3C56.c17cccs1.N34 |
CHEMBL1310202 | COc1ccccc1NC(=O)c1c(C)nn(-c2ccccc2)c1Cl | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][Cl] | c16c(C)nn7c1Cl.c14ccccc15.c17ccccc1.C36=O.CO4.N35 |
CHEMBL1310203 | Brc1cc2c(cc1Br)OCCOCCOCCOCCO2 | [Br][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][C][O][C][C][O][C][C][O][C][C][O][Ring2][Ring1][C] | Brc1cc2c(cc1Br)OCCOCCOCCOCCO2 |
CHEMBL1310204 | COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O | [C][O][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][/C][=C][/N][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O] | c13cc5c4cc1C=6.C1=6NC(=S)NC1=O.N15CCCC1.CO3.O4C |
CHEMBL1310205 | COc1cc(C(=O)NCCOc2ccc(C)c(C)c2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C] | c15cc%10cc7c18.c16ccc(C)c(C)c1.C3%10=O.C9C4.CO5.N39.O46.O7C.O8C |
CHEMBL1310206 | OCCN1CN=C(S)NC1 | [O][C][C][N][C][N][=C][Branch1][C][S][N][C][Ring1][#Branch1] | N12CN=C(S)NC1.OCC2 |
CHEMBL4943525 | Cc1cc(NC(=O)NCCc2cn[nH]c2)cnc1C(F)(F)F | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][N][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F] | Cc1cc6cnc17.c18cn[nH]c1.C7(F)(F)F.C34=O.C5C8.N36.N45 |
CHEMBL4943526 | COc1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CCCCC3)C2=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] | N18C(=O)NC9(C)C1=O.c15ccc7c6c1.C19CCCCC1.C4(=O)C8.CO5.N47.O6C |
CHEMBL4943527 | COc1ccc(OC)c(-c2cc(C(=O)O)c(N)c3cccnc23)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][N][C][=C][C][=C][N][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c17cc6c(N)c2cccnc12.c14ccc5c7c1.C6(=O)O.CO4.O5C |
CHEMBL4943528 | COc1ccc2c(c1)N1CCN(c3ccc(C)cc3)CC1C(C(=O)NCCCN1CCOCC1)C2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=C] | c15ccc2c(c1)N1CCN8CC1C9C2.c18ccc(C)cc1.N17CCOCC1.C6CC7.C49=O.CO5.N46 |
CHEMBL4943529 | COC(=O)C1CCN(Cc2cn(C[C@@H](C)CC(C)C)nn2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][N][Branch1][N][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][N][=N][Ring1][N][C][C][Ring2][Ring1][Ring1] | C15CCN4CC1.C6C(C)CC(C)C.c17cn6nn1.C35=O.CO3.C47 |
CHEMBL4943530 | COC[C@H](Nc1cncc(-n2nc(C)cc2C)n1)c1ccc(C)o1 | [C][O][C][C@H1][Branch2][Ring1][#Branch1][N][C][=C][N][=C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | c15cncc7n1.n17nc(C)cc1C.c16ccc(C)o1.C3C46.CO3.N45 |
CHEMBL1310207 | CN1CCC(n2nccc2N)CC1 | [C][N][C][C][C][Branch1][=Branch2][N][N][=C][C][=C][Ring1][Branch1][N][C][C][Ring1][N] | CN1CCC3CC1.n13nccc1N |
CHEMBL1310217 | Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][=N][O][Ring2][Ring1][#Branch1] | c19ccc2c(c1)OCO2.Cc1ccccc17.c1%11ccc8cc1.c1%10nc%11no1.C59=O.O67.C6%10.N58 |
CHEMBL1310218 | NC(=O)C1CCN(Cc2nc(O)c3ccc(C(F)(F)F)cc3n2)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=N][C][C][=N][C][Branch1][C][O][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][=Branch1] | c16nc(O)c2ccc7cc2n1.C15CCN4CC1.C7(F)(F)F.NC5=O.C46 |
CHEMBL1306181 | CC(=O)Nc1cccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=N] | c17cccc8c1.c1%11ncc%12n19.c1%12ccc(Cl)cc1.c1%10ccco1.C5(=O)C6.CC4=O.N47.N58.S6%11.C9%10 |
CHEMBL4943624 | Cc1nnc([C@H](C)S(=O)(=O)CCCC(C)C)o1 | [C][C][=N][N][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][O][Ring1][S] | C2(C)S(=O)(=O)CCCC(C)C.Cc1nnc2o1 |
CHEMBL4943625 | O=C(NCc1nc(-c2ccco2)n[nH]1)c1ccc2ccccc2n1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2ccccc2n1.c16nc7n[nH]1.c17ccco1.O=C35.N34.C46 |
CHEMBL4943626 | CS(=O)(=O)Cc1cccc(CNc2nccn(C3CC3)c2=O)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=N][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][C] | c15nccn8c1=O.c16cccc7c1.CS(=O)(=O)C6.C18CC1.C47.N45 |
CHEMBL4943627 | CCc1c(C(=O)N(CC)CC)c(=O)cc(C)n1Cc1cccs1 | [C][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Ring1][#C][C][C][=C][C][=C][S][Ring1][Branch1] | c17c5c(=O)cc(C)n16.c18cccs1.C25=O.N234.CC7.C3C.C4C.C68 |
CHEMBL4943628 | COc1cc(C(=O)O)cc(-c2ccc(C(=O)N3CCC[C@H](N(C)C)C3)cc2)n1 | [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring1][P][=N][Ring2][Ring1][#Branch2] | c15cc7cc9n1.c19ccc8cc1.N14CCCC6C1.C7(=O)O.C48=O.N6(C)C.CO5 |
CHEMBL4943630 | CCOCCC(=O)NCC1(N2CCOCC2)CCCCCC1 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=N] | C178CCCCCC1.N17CCOCC1.C5CC3=O.CC4.O45.N36.C68 |
CHEMBL1306305 | CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C(C)=O)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][#Branch2][C] | c1%11c9sc%10c1C.c1%13nnc5n1%12.c15ccccc1.C6(=O)C8.C4%11=O.C%10(C)=O.CC7.O47.N69.S8%13.C%12C |
CHEMBL1306306 | CN(Cc1c[nH]nc1-c1ccc2c(c1)OCO2)C1CCOCC1 | [C][N][Branch2][Ring1][Branch2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c15c[nH]nc16.C14CCOCC1.CN34.C35 |
CHEMBL1306308 | CCCCC(=O)NC(Nc1cc(C)ccn1)(C(=O)OCC)C(F)(F)F | [C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][C][F][Branch1][C][F][F] | C56(C2=O)C(F)(F)F.c17cc(C)ccn1.CCCCC3=O.N35.N67.O24.C4C |
CHEMBL4943696 | CNS(=O)(=O)Nc1ccc(NC(=O)c2nccnc2N)cc1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Ring1][S] | c14ccc5cc1.c16nccnc1N.CNS(=O)(=O)N4.C36=O.N35 |
CHEMBL4943697 | CC[C@H](C)NS(=O)(=O)c1cc(-c2cc(C)no2)sc1C | [C][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][S][C][=Ring1][O][C] | S4(=O)(=O)c1cc5sc1C.c15cc(C)no1.CCC3C.N34 |
CHEMBL1306309 | CCN1C(=O)/C(=C/c2c[nH]nc2-c2ccc(C)cc2)SC1=S | [C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][/C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][C][Ring2][Ring1][Ring1][=S] | N14C(=O)C=3SC1=S.C=3c1c[nH]nc15.c15ccc(C)cc1.CC4 |
CHEMBL1306311 | COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OC | [C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc2c(C)c6c(=O)oc2c15.c17ccccc1.CO4.C67.O5C |
CHEMBL520637 | O=c1c(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | [O][=C][C][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=C][Ring1][Branch2] | O=c1c4c5oc2cc(O)cc(O)c12.C13OCC(O)C(O)C1O.c15ccc(O)c(O)c1.O34 |
CHEMBL520660 | C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@H](C(=O)O)C3 | [C][C@@][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][=O][C@H1][Ring1][=Branch2][C][C][C@@][C][C@@H1][Branch1][Branch2][C][C][C@H1][Ring1][=Branch1][Ring1][P][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][O] | CC12CCCC(C)(C=O)C1CCC13CC4C(CCC12)C3.C4(=O)O |
CHEMBL520713 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]1O | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][S][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O] | Nc1ncnc2c1ncn24.C3C(CC(=O)O)C(=O)O.C14OC3C(O)C1O |
CHEMBL1308111 | COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc5cc16.c18nnc9n17.c19ccccc1O.c17ccccc1.C5(C)=O.CO3.C46.S48 |
CHEMBL518803 | c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1 | [C][=C][C][=C][S][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][S][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | c1ccc2sc8nc2c1.c16ncnc2[nH]ccc12.c18ccc7cc1.N67 |
CHEMBL4943748 | O=C(c1csc2cncn12)N1CCn2nc(C3CC3)cc2C1 | [O][=C][Branch1][=N][C][=C][S][C][=C][N][=C][N][Ring1][Branch2][Ring1][Branch1][N][C][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][C][Ring1][N] | N14CCn2nc6cc2C1.c15csc2cncn12.O=C45.C16CC1 |
CHEMBL4943749 | Cn1nc2n(c1=O)C[C@@H](C(=O)NCc1ccccc1Cl)CC2 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][Ring1] | Cn1nc2n(c1=O)CC5CC2.c16ccccc1Cl.C35=O.N34.C46 |
CHEMBL4943750 | Cc1nn(C)c(C)c1-c1cc(C(=O)NC[C@@H]2COc3ccccc3C2)n(C)n1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | C17COc2ccccc2C1.Cc1nn(C)c(C)c18.c18cc6n(C)n1.C46=O.N45.C57 |
CHEMBL1309266 | COc1ccccc1OCCCCCc1c(C)n[nH]c1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C] | c13ccccc14.c15c(C)n[nH]c1C.C2CCCC5.CO3.O24 |
CHEMBL1309267 | Cc1cc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)no1 | [C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=N][Ring1][#C][=N][O][Ring2][Ring1][=Branch2] | c19ccc2c(c1)OCO2.c18ccc9nn1.Cc1cc7no1.C5(=O)C6.N57.S68 |
CHEMBL1309268 | N#CC1=C2SC=C(c3ccc(Br)cc3)N2CCCC1=O | [N][#C][C][=C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][C][C][Ring1][P][=O] | N#CC1=C2SC=C(c3ccc(Br)cc3)N2CCCC1=O |
CHEMBL1309269 | Cc1ccc(S(=O)(=O)CCc2nc3ccccc3n2CCC#N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][#N][C][=C][Ring2][Ring1][Branch2] | Cc1ccc(S(=O)(=O)CC5)cc1.c15nc2ccccc2n14.C4CC#N |
CHEMBL1309270 | Cc1ccc(C(C(=O)NC2CCCC2)N2CCCC(C)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.N14CCCC(C)C1.C46C3=O.C15CCCC1.N35 |
CHEMBL4943848 | CCN(C(=O)CS(=O)(=O)[C@H]1CCCOC1)C1CC1 | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | C2(=O)CS(=O)(=O)C1CCCOC1.N234.C14CC1.CC3 |
CHEMBL4943849 | Cc1cccc([C@H]2C[C@@H](c3ccccc3Cl)Nc3ncnn32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C@H1][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1] | Cc1cccc(C2CC4Nc3ncnn32)c1.c14ccccc1Cl |
CHEMBL1309272 | Brc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1 | [Br][C][=C][C][=C][Branch2][Ring1][N][C][=C][S][C][Branch2][Ring1][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Brc1ccc6cc1.c16csc5n1.N15CCC7C1.c17ccccc1 |
CHEMBL3352831 | c1coc(-c2cc(-c3ccoc3)c3c(n2)-c2ccccc2OC3)c1 | [C][=C][O][C][Branch2][Ring1][S][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][C][=Branch1][Ring2][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring2][Ring1][Branch2] | c14cc5c2c(n1)-c1ccccc1OC2.c1coc4c1.c15ccoc1 |
CHEMBL4943931 | CCCN(CCOc1c(Cl)cc(Cl)c(O)c1Cl)C(N)=O | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][=Branch2][Cl][C][Branch1][C][N][=O] | c14c(Cl)cc(Cl)c(O)c1Cl.CCC5.N256.C6C3.C2(N)=O.O34 |
CHEMBL4943932 | COC(=O)C(C)(C)NCc1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C3(C)C.c15ccccc1.CO2.N34.C45 |
CHEMBL4943933 | O=S1(=O)C[C@H](O)[C@@H](n2ccnc2-c2ccccc2Cn2cccn2)C1 | [O][=S][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][Branch2] | O=S1(=O)CC5C(O)C1.c16ccccc14.n15ccnc16.n13cccn1.C34 |
CHEMBL4943934 | CCN(Cc1ccccc1OC(F)F)S(C)(=O)=O | [C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc12.O2C(F)F.S5(C)(=O)=O.N345.CC3.C46 |
CHEMBL4943935 | CS(=O)(=O)N1CCN(Cc2ccccn2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | N14CCN3CC1.c15ccccn1.CS4(=O)=O.C35 |
CHEMBL4943936 | CC(C)(C)c1nc2ccc(S(=O)(=O)N3CCO[C@H](C(F)F)C3)cc2s1 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | c16nc2ccc(S4(=O)=O)cc2s1.N14CCOC5C1.CC6(C)C.C5(F)F |
CHEMBL1310381 | Cn1ncc2c(Nc3ccc(-c4ccccc4)cc3)ncnc21 | [C][N][N][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1ncc2c5ncnc21.c16ccc7cc1.c17ccccc1.N56 |
CHEMBL1310382 | Cc1cccc(NC(=O)c2ccccc2OCC(=O)c2ccc(F)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2] | Cc1cccc6c1.c17ccccc15.c18ccc(F)cc1.C4C8=O.C37=O.N36.O45 |
CHEMBL1310383 | O=C(c1cccs1)N(CCN1CCCCC1)CC1CCCN(C2CCCC2)C1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | C19CCCN7C1.N15CCCCC1.c18cccs1.C17CCCC1.O=C38.N346.C4C5.C69 |
CHEMBL4943953 | Cc1ccnc(N2C(=O)C3CCCCC3C2=O)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring1][P] | N14C(=O)C2CCCCC2C1=O.Cc1ccnc4c1 |
CHEMBL4943954 | O=C(CCc1ccc2[nH]ccc2c1)N[C@H](CO)CN1CCOCC1 | [O][=C][Branch1][S][C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C@H1][Branch1][Ring1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc2[nH]ccc2c1.N15CCOCC1.O=C3CC6.C4(C5)CO.N34 |
CHEMBL4943955 | CN1CCN(C(=O)c2cn3ccccc3n2)CC1=O | [C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][Ring1][P][=O] | c15cn2ccccc2n1.CN1CCN4CC1=O.C45=O |
CHEMBL4943956 | Fc1ccccc1CN1CCOC[C@H](Oc2cccnc2)C1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C] | N15CCOCC3C1.Fc1ccccc16.c14cccnc1.C56.O34 |
CHEMBL1310396 | CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2c(c(=O)[nH]c(=O)n2C)n15.c16ccccc1.c17ccccc1.CN34.C36.C57 |
CHEMBL1310397 | CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | N56S(=O)(=O)N1CCC8CC1.c19ccc2c(c1)OCO2.CC(C)C5.C6C(C)C.C48=O.N47.C79 |
CHEMBL4943973 | Cc1noc(C)c1CN(C)CC=Cc1ccncc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1noc(C)c15.C=4c1ccncc1.N23C.C3C=4.C25 |
CHEMBL4943974 | Cc1ccc(-c2nc3cccnc3n2CCCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][#C] | S5(=O)(=O)c1c(C)cc(C)cc1C.c17nc2cccnc2n16.Cc1ccc7cc1.C6CC4.N45 |
CHEMBL4943975 | OC[C@]1(F)CCCN(CC2CCC2)C1 | [O][C][C@][Branch1][C][F][C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Ring1][N] | C14(F)CCCN3C1.C15CCC1.OC4.C35 |
CHEMBL1306187 | COc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][O][C] | c16cccc9c17.c1%10ccccc1.C5C4=O.C39=O.C8C%10.CO6.O35.N48.O7C |
CHEMBL1306315 | CCOc1ccccc1NC(=O)CSc1ccc(-c2sc(C)nc2C)nn1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][N][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][N][=N][Ring1][=N] | c15ccccc17.c18ccc9nn1.c19sc(C)nc1C.C3(=O)C6.CC4.O45.N37.S68 |
CHEMBL4943987 | CN(C)C[C@]1(O)CCN(c2nc3cccc(F)c3s2)C1 | [C][N][Branch1][C][C][C][C@][Branch1][C][O][C][C][N][Branch1][P][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring1][S] | c15nc2cccc(F)c2s1.C16(O)CCN5C1.CN4C.C46 |
CHEMBL4943988 | CC(C)(C)OC(=O)N1CCc2nc[nH]c2C1(C)C | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][Branch1][C][C][C] | N14CCc2nc[nH]c2C1(C)C.CC5(C)C.C34=O.O35 |
CHEMBL4943989 | Cc1cc(C(=O)N2CCNC(=O)c3c(C)cccc32)c(C)o1 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring1][=N][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | N14CCNC(=O)c2c(C)cccc21.Cc1cc5c(C)o1.C45=O |
CHEMBL4943990 | FC(F)Cn1ccc(NCc2nc(C(F)(F)F)n3c2CCCC3)n1 | [F][C][Branch1][C][F][C][N][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][C][=Ring1][=Branch2][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c17nc8n2c1CCCC2.n16ccc5n1.FC(F)C6.C8(F)(F)F.N45.C47 |
CHEMBL1306316 | CC(=O)N1CCC(=NNc2ccnc3cc(Cl)ccc23)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch2][Ring1][Ring2][=N][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | N14CCC(=NNc2ccnc3cc(Cl)ccc23)CC1.CC4=O |
CHEMBL1306318 | CC(C(=O)c1c[nH]c(C(N)=O)c1)c1ncc(C(F)(F)F)cc1Cl | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c14ncc5cc1Cl.c13c[nH]c2c1.CC4C3=O.C5(F)(F)F.C2(N)=O |
CHEMBL1306319 | CCOC(=O)N1CCC(NC(=O)c2cn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][C][Ring2][Ring1][N] | c1%10cn%11c(=O)c2ccccc12.N15CCC9CC1.c1%11ccc8cc1.C45=O.C6%10=O.CC7.O47.N69.O8C |
CHEMBL517555 | CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(F)cc1 | [C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C145OS(=O)(=O)C=C1O3.c17ccc(F)cc1.c16ccccc1.CC4.C56.C37 |
CHEMBL517807 | C(/N=N/c1ccccc1)=C1/CCCN1Cc1ccccc1 | [C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][/C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C(N=Nc1ccccc1)=C1CCCN12.c13ccccc1.C23 |
CHEMBL4944016 | Cn1ncc(C(=O)CC#N)c1C(F)(F)F | [C][N][N][=C][C][Branch1][Branch2][C][=Branch1][C][=O][C][C][#N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | Cn1ncc2c13.C2(=O)CC#N.C3(F)(F)F |
CHEMBL1876748 | COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccccc3C)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2] | c16ccc%10cc1.C18CCN5CC1.c19ccccc1C.C%10C7.C48=O.C59=O.CO6.N47 |
CHEMBL1876749 | O=C(C[C@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO | [O][=C][Branch2][Ring2][Branch2][C][C@H1][C][/C][=C][\C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][Ring1][Branch2][=O][N][C][C][O] | C15CC=CCC6C(=O)OCC2CCCN2C1=O.c17ccc(F)cc1.O=C3C5.C4CO.C67.N34 |
CHEMBL520743 | CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2cccc(O)c2C(=O)O1 | [C][C][/C][=C][\C][=C][/C][=Branch1][C][=O][N][/C][=C][/C][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][/C][=C][/C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2] | C16CC(O)C(C)CC=CCc2cccc(O)c2C(=O)O1.N3C=CC6.C=5C3=O.CCC=4.C=4C=5 |
CHEMBL4944055 | c1ccc(C2(c3nc([C@H]4CCOC4)no3)CCCC2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][P][C][=N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c1ccc7cc1.C157CCCC1.c15nc6no1.C16CCOC1 |
CHEMBL4944056 | Cc1cc(N[C@H]2CCNC2=O)nn1-c1ccc(Cl)cc1Cl | [C][C][=C][C][Branch1][#Branch2][N][C@H1][C][C][N][C][Ring1][Branch1][=O][=N][N][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.Cc1cc3nn15.C14CCNC1=O.N34 |
CHEMBL4944057 | COc1cccc(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCc2ccc(C)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][C@@H1][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][N] | c15cccc9c1.N16CC%11CC18.c1%10ccc(C)cc1.n1%11cnnn1.C48=O.CO5.C69.N47.C7%10 |
CHEMBL4944058 | CNC(=O)c1nc(CN2CCO[C@@H](CCCc3ccccc3)C2)no1 | [C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][C][O][C@@H1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=N][O][Ring2][Ring1][Branch1] | N15CCOC7C1.c16nc8no1.c19ccccc1.C7CC9.C46=O.CN4.C58 |
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