ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945505 | CCc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccc5ccccc45)C3C2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][S] | N17C(=O)C2ON(c3ccccc3)C8C2C1=O.c18cccc2ccccc12.c16ccc7cc1.CC6 |
CHEMBL4945506 | c1ccc(Cc2cn[nH]c2[C@H]2CCCN(c3ncnc4[nH]ccc34)C2)cc1 | [C][=C][C][=C][Branch2][Ring1][S][C][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][O] | c15ncnc2[nH]ccc12.C18CCCN5C1.c1ccc6cc1.c17cn[nH]c18.C67 |
CHEMBL4945507 | CC(C)(C)OC(=O)NC1CCC2CN(C(=O)c3ccc[nH]3)CC21 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][N][Ring1][#C] | C18CCC2CN6CC12.c19ccc[nH]1.CC7(C)C.C45=O.C69=O.O47.N58 |
CHEMBL4945508 | O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1nc2ccccc2s1 | [O][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][=C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17ccc2c(c1)OCO2.c15nc2ccccc2s1.N16CCN7C1=O.O=C4C6.N45 |
CHEMBL1365982 | CCOC(=O)CSc1nc2ccccc2c(=O)n1C | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C] | c16nc2ccccc2c(=O)n1C.C3(=O)C5.CC4.O34.S56 |
CHEMBL1365983 | N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21 | [N][#C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N][Ring2][Ring1][#Branch1] | n15c(=O)c6nc2cnc4nc21.c16ccccc1.N14CCNCC1.N#CCC5 |
CHEMBL1365984 | COc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][C][=O] | n16cc4cc(C#N)c1=O.c15cc(Cl)ccc1O.c13ccccc16.C45=O.CO3 |
CHEMBL1365985 | O=C(CSc1c(Cl)cccc1Cl)N1CCC(c2nc3ccccc3s2)CC1 | [O][=C][Branch1][#C][C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c17nc2ccccc2s1.c16c(Cl)cccc1Cl.N14CCC7CC1.O=C4C5.S56 |
CHEMBL1367691 | N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1)C(=O)NCCCn1ccnc1 | [N][#C][/C][=Branch2][Ring2][#Branch2][=C][/C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | C=7c1cn%10nc1%11.c1%11cccc5c1.c19ccc(F)cc1.N#CC=7C3=O.c1%10ccccc1.n18ccnc1.C6CC8.O45.C49.N36 |
CHEMBL4945520 | C=C(C)CN(CC)C(=O)Nc1ccn(CCCOC)n1 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch1][C][C][C][O][C][N][=Ring1][#Branch2] | c17ccn8n1.C=C(C)C5.C8CC4.N256.C23=O.C6C.N37.O4C |
CHEMBL4945521 | COc1c[nH]c(C=Cc2cccc(C(=O)O)c2Cl)nc1=O | [C][O][C][=C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][Cl][=N][C][Ring2][Ring1][C][=O] | c13c[nH]c(C=5)nc1=O.C=5c1cccc4c1Cl.C4(=O)O.CO3 |
CHEMBL4945522 | CN1CCC[C@H](Nc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1 | [C][N][C][C][C][C@H1][Branch2][Ring2][Ring1][N][C][=N][C][=C][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2] | c14ncc7c5n1.CN1CCCC6C1.C7(C)(C)C(=O)O.N15CCOCC1.N46 |
CHEMBL4945523 | CN(CCc1ccccc1C(=O)N1CC(C)(O)C1)C(=O)OC(C)(C)C | [C][N][Branch2][Ring1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18ccccc17.N13CC(C)(O)C1.C5(C)(C)C.CN46.C6C8.C37=O.C24=O.O25 |
CHEMBL4945524 | Cc1cc(=O)n(CC(=O)NCc2ccc(F)cc2)c(N2CCCCC2)n1 | [C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] | Cc1cc(=O)n6c5n1.c17ccc(F)cc1.N15CCCCC1.C6C3=O.N34.C47 |
CHEMBL1367819 | NS(=O)(=O)c1ccc(CCNC(=O)CCCn2ncn3c(cc4occc43)c2=O)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][C][N][C][=Branch1][C][=O][C][C][C][N][N][=C][N][C][=Branch1][O][=C][C][O][C][=C][C][=Ring1][Branch1][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][O] | n17ncn2c(cc3occc32)c1=O.NS(=O)(=O)c1ccc8cc1.C5(=O)CCC7.C8C6.N56 |
CHEMBL1367820 | CCOC(=O)c1cc(-c2ccccc2)nc2nc(N(CC)CC)sc12 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][S][C][Ring2][Ring1][Ring2][=Ring1][#Branch2] | c18cc9nc2nc7sc12.c19ccccc1.C38=O.N567.CC4.O34.C5C.C6C |
CHEMBL1367821 | Cc1cccc(OCc2nc3ccccc3n2C)c1 | [C][C][=C][C][=C][C][Branch1][P][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16nc2ccccc2n1C.Cc1cccc5c1.O45.C46 |
CHEMBL1367822 | COC(=O)c1cc(C#N)c(O)nc1C | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][O][N][=C][Ring1][=Branch2][C] | c13cc(C#N)c(O)nc1C.C23=O.CO2 |
CHEMBL1367823 | Cc1cc(Nc2ccccc2Cl)nc(-c2ccccc2O)n1 | [C][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring2][Ring1][Branch1] | Cc1cc3nc5n1.c14ccccc1Cl.c15ccccc1O.N34 |
CHEMBL1367825 | O=C(CSc1nnc2ccccn12)N1CCOCC1 | [O][=C][Branch1][S][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15nnc2ccccn12.N13CCOCC1.O=C3C4.S45 |
CHEMBL1369745 | O=C(O)c1nn(CC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c2ccccc12 | [O][=C][Branch1][C][O][C][=N][N][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][#C][Ring1][=Branch1] | c16nn7c(=O)c2ccccc12.c15ncc8cc1Cl.N14CCN5CC1.C7C4=O.C8(F)(F)F.O=C6O |
CHEMBL1369746 | CCOc1ccccc1NC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][=C][O][C][Ring1][S][=N] | c17cc8coc1=N.c19cc(Br)ccc1O.c15ccccc16.C37=O.C89=O.CC4.O45.N36 |
CHEMBL4945549 | O=C(O)C(c1cccc(Cl)c1)N1CCC(Cc2nccs2)C1 | [O][=C][Branch1][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O] | c16cccc(Cl)c1.N13CCC5C1.O=C(O)C36.c14nccs1.C45 |
CHEMBL1369747 | COc1ccc2nc(N=C(N)N=C(S)Nc3ccccc3)nc(C)c2c1 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][=C][Branch1][C][N][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c14ccc2nc(N=C(N)N=C(S)N5)nc(C)c2c1.c15ccccc1.CO4 |
CHEMBL1370100 | COc1ccc2cc3cc(C(=O)Nc4ccc5c(c4)OCO5)oc3nc2c1 | [C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][Ring1][P][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | c17ccc2cc3cc9oc3nc2c1.c18ccc2c(c1)OCO2.C69=O.CO7.N68 |
CHEMBL1370102 | COc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch1][O][C] | c16ccc8cc17.c19c(F)cccc1Cl.C4(=O)C5.C3(=O)C9.CO6.N48.O35.O7C |
CHEMBL4945557 | C[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)Nc1cccs1 | [C][C@@H1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1] | c17ccc2c(c1)CCO2.c16cccs1.CC5C7.C34=O.N35.N46 |
CHEMBL4945558 | O=C(Nc1ccc(-c2cc[nH]n2)cc1)C1CCC1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][Ring1][Ring2] | c14ccc6cc1.c16cc[nH]n1.C15CCC1.O=C35.N34 |
CHEMBL4945559 | O=C(CO[C@H](c1ccccc1)C(F)(F)F)N1CCCNCC1 | [O][=C][Branch2][Ring1][=Branch1][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][N][C][C][Ring1][#Branch1] | N12CCCNCC1.C45C(F)(F)F.c15ccccc1.O=C2C3.O34 |
CHEMBL1370103 | COc1ccc(CCNCC2C(Oc3ccc(Cl)cc3)C(=O)N2c2ccccc2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=C][O][C] | c15ccc%11cc17.C1%10C4C(=O)N1%12.c16ccc(Cl)cc1.c1%12ccccc1C.C%11C8.CO5.N89.C9%10.O46.O7C |
CHEMBL1371657 | COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C.c14ccccc16.N16CCN5CC1.CO4 |
CHEMBL4945560 | CCc1ccc(C(C)NC2CCOc3c(F)cccc32)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N4C1CCOc2c(F)cccc21.c15ccc6cc1.C46C.CC5 |
CHEMBL4945561 | COc1cccc(NC(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CC3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | c19ccc2c(c1)N7CC2.c16cccc8c1.S7(C)(=O)=O.C45=O.CO6.N48.N59 |
CHEMBL4945562 | O=C(c1ccc(F)cc1)N1CC[C@H](n2nccn2)C1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C@H1][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Ring1][#Branch2] | c14ccc(F)cc1.N13CCC5C1.n15nccn1.O=C34 |
CHEMBL4945563 | Cc1ccc(NC(=O)c2cc3n(n2)CCCC3)c(Cl)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | c16cc2n(n1)CCCC2.Cc1ccc5c(Cl)c1.C46=O.N45 |
CHEMBL4945565 | COc1cc(CC(=O)NCc2nnc3nc(C)cc(C)n23)ccc1C | [C][O][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][O][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=Branch1][C] | c17nnc2nc(C)cc(C)n12.c15cc8ccc1C.C8C4=O.CO5.N46.C67 |
CHEMBL4945566 | O=C(CC1CCCCC1)NC1CCN(CCn2cccn2)CC1 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] | C15CCN4CC1.C17CCCCC1.n16cccn1.O=C3C7.C4C6.N35 |
CHEMBL4945567 | CC(C)C(=O)N(CCCN1CCCC1)[C@H]1CCCN(C(=O)c2cscn2)C1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][=N] | C17CCCN4C1.CC(C)C3=O.N16CCCC1.c18cscn1.C5CC6.N357.C48=O |
CHEMBL4945568 | Cc1cccc(-n2nc(-c3ccccc3)nc2CCn2ccc(=O)[nH]c2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][O] | n14ccc(=O)[nH]c1=O.Cc1cccc6c1.n16nc7nc15.c17ccccc1.C5C4 |
CHEMBL1371660 | CCc1cc2c(=O)n(C(C)C(=O)OC3CCCCC3)cnc2s1 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | c17cc2c(=O)n6cnc2s1.C15CCCCC1.C6(C)C4=O.CC7.O45 |
CHEMBL1371661 | CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CN2C(=O)CN(C)C2=O)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][S][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=N][C][=Ring2][Ring1][Branch2][C] | N19C(=O)CN(C)C1=O.c18sc7nc1C.c1%10ccccc1.C4(=O)C9.C38=O.N467.CC5.O35.C6%10 |
CHEMBL1371671 | Cc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)cc1F | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2][F] | c18c2c(nc3ccccc13)CCCC2.Cc1ccc7cc1F.C5(=O)C6.N57.S68 |
CHEMBL4945576 | CCOCCNC(=O)CN(C)c1cccc(O)c1 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c17cccc(O)c1.C2(=O)C6.C4C5.N67C.CC3.O34.N25 |
CHEMBL4945585 | CC1(C)NC(=O)N(CCCN2CCc3ccccc3[C@@H]2C(N)=O)C1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][Branch1][C][N][=O][C][Ring2][Ring1][#Branch1][=O] | N14CCc2ccccc2C1C(N)=O.CC1(C)NC(=O)N5C1=O.C5CC4 |
CHEMBL4945586 | CCOc1ccc(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.c17cnc9nc1.n19nc(C)cc1C.C48=O.CC5.O56.N47 |
CHEMBL4945587 | CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O | [C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][Branch2][C@@H1][Ring2][Ring1][Branch1][O] | C16C4OC2COC(C)(C)OC2C1O.c15ccc(Cl)cc1Cl.CC3=O.N36.O45 |
CHEMBL4945588 | CC(NC1CC(=O)N(CC(F)(F)F)C1)c1cnn(C(C)C)c1 | [C][C][Branch2][Ring1][#Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2] | C13CC(=O)N5C1.c16cnn4c1.C5C(F)(F)F.CC26.C4(C)C.N23 |
CHEMBL4945589 | Cc1ccc(C)c(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(C)c3=O)c(C)o2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][O][C][=N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring1][=C][=O][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N] | n15c(=O)c2c(C)cc(C)nc2n(C)c1=O.Cc1ccc(C)c7c1.c17nc6c(C)o1.C56 |
CHEMBL4945590 | COc1ccc(C(C)(C)c2nc(CO)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][C][O][=N][O][Ring1][#Branch1][C][=C][Ring1][S] | c13ccc6cc1.c14nc5no1.C46(C)C.CO3.C5O |
CHEMBL4945591 | CCOc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][N] | N14CCN8C(=O)C1.c16ccccc17.c18nccs1.C34=O.CC5.O56.N37 |
CHEMBL4945593 | CC(=O)N1C[C@@H]2CCN(C(=O)c3ccc4c(c3)OCO4)C[C@]2(CO)C1 | [C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C@][Ring1][P][Branch1][Ring1][C][O][C][Ring2][Ring1][=Branch1] | N15CC2CCN6CC28C1.c17ccc2c(c1)OCO2.CC5=O.C67=O.C8O |
CHEMBL1371672 | Cc1ccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | S5(=O)(=O)c1nnc6s1.Cc1ccc7cc1.c18ccco1.N57C.C48=O.N46 |
CHEMBL1371673 | CC(C)(C)NC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C] | n17cc9ccc1=O.c16ccc8cc1.CC5(C)C.C9(F)(F)F.C34=O.N35.N46.C78 |
CHEMBL1365870 | COc1ccc(C)cc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(C)o1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][Branch2][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | c14ccc(C)cc16.c18snc9c1N.C17CCCCC1.c1%10ccc(C)o1.C5%10C3=O.N256.C28=O.C9(N)=O.CO4.N37 |
CHEMBL1365994 | COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C@@][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring2][Ring1][Ring2][C][C@H1][Ring2][Ring1][#Branch1][C][N][Ring2][Ring2][C][... | C19%13C2c3cc%10n%12c3CC2CN18.c16ccc(F)cc1.c1%14ccccn1.c1%11ccccc1.N17CCCC1.C59=O.C7%10=O.C%12C%14.C8%11=O.CO5.C%136 |
CHEMBL1365995 | CCCCCCN1C(=O)NC(=O)/C(=C\Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O | [C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][O][=C][\N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][Ring2][Ring1][Branch2][=O] | N15C(=O)NC(=O)C(=CN4)C1=O.c14c(C)n(C)n6c1=O.CCCCCC5.c16ccccc1 |
CHEMBL1365996 | CCOc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(NC(C)=O)cc3)C2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring1][=C][/N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O] | N19C(=O)NC(=O)C(=CN7)C1=O.c16ccc9cc1.c17ccc8cc1.C4(C)=O.CC5.O56.N48 |
CHEMBL4945598 | COCCn1ccnc1CNCCCc1ccccc1F | [C][O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.n15ccnc16.C4CC7.C2C5.CO2.C36.N34 |
CHEMBL4945600 | O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)CCNCC2 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][Branch2] | c15ccc2c(c1)CCNCC2.c14nc2ccccc2s1.O=C35.N34 |
CHEMBL4945601 | CCCn1nccc1-c1csc(S(=O)(=O)NCc2cccc(F)c2)c1 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][S][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P] | c17csc(S4(=O)=O)c1.c16cccc(F)c1.n15nccc17.CCC5.N34.C36 |
CHEMBL4945602 | O[C@@H]1C[C@@H](c2nc(Cc3ccccc3)no2)N(C2CCCCC2)C1 | [O][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | OC1CC7N4C1.c17nc5no1.c16ccccc1.C14CCCCC1.C56 |
CHEMBL4945603 | CC(C)CCN(C(=O)[C@H]1CCN(C)C(=O)C1)C1CC1 | [C][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][C][C][Ring1][Ring1] | C15CCN(C)C(=O)C1.CC(C)CC3.N234.C25=O.C14CC1 |
CHEMBL4945604 | Cc1nn(-c2ccc(F)cc2)c2[nH]nc(NC(=O)c3ccon3)c12 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH1][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Ring2][Ring1][#Branch1][=Ring1][=N] | Cc1nn7c2[nH]nc5c12.c17ccc(F)cc1.c16ccon1.C46=O.N45 |
CHEMBL4945605 | CC(C)CCNC(=O)CN1C(=O)N[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch2][Ring1][#Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=N][C][Ring2][Ring1][C][=O] | N16C(=O)NC2(CCS(=O)(=O)c3ccc(F)cc32)C1=O.CC(C)CC5.C4(=O)C6.N45 |
CHEMBL1365997 | O=C1CC(c2cccc(Oc3ccccc3)c2)NC(=O)N1 | [O][=C][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] | O=C1CC6NC(=O)N1.c16cccc4c1.c15ccccc1.O45 |
CHEMBL1365998 | Cc1cc2nc(CS(=O)(=O)c3ccccc3)cc(O)n2n1 | [C][C][C][=C][N][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Cc1cc2nc4cc(O)n2n1.C4S(=O)(=O)c1ccccc1 |
CHEMBL1365999 | CN(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2] | c16ccc%10cc1.C5%10C3=O.C17CCCC1.c19ccco1.CN6C.N458.C49=O.C18CC1.N37 |
CHEMBL1254258 | O=C(O)c1c(Cl)ccc(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 | [O][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Branch1][C][I][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2] | c14c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12.c13c(Cl)ccc(Cl)c14.O=C3O |
CHEMBL1367303 | CCCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O | [C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | c15c7c6nn(C)c1=O.c17ccccc1.c16ccccc1.CCC4.C35=O.O34 |
CHEMBL1367304 | COc1ccc(C)cc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] | S5(=O)(=O)c1ccc(Br)s1.c13ccc(C)cc16.C2(=O)C4C7.c17ccccc1.CO3.N26.N45 |
CHEMBL4945612 | CCN1CC(C(=O)N2CCCC(C(C)(C)C)CC2)CC1=O | [C][C][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][C][C][Ring2][Ring1][C][=O] | N13CCCC6CC1.N15CC4CC1=O.C6(C)(C)C.C34=O.CC5 |
CHEMBL4945613 | COCCc1nc(Cn2ccnc2)n(Cc2cccc(C)c2)n1 | [C][O][C][C][C][N][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | c16nc7n5n1.c18cccc(C)c1.n14ccnc1.C3C6.CO3.C47.C58 |
CHEMBL4945614 | CCOC(=O)c1cn(C[C@H]2CCCO2)cn1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][Ring1][O] | c15cn6cn1.C17CCCO1.C35=O.CC4.O34.C67 |
CHEMBL4945615 | CCOc1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(CC)cc5)C(=O)C43)n2)cc1OC | [C][C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=N][O][C][Branch2][Ring2][Ring1][C][N][N][=N][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][O][C] | C9N1N=NC2C(=O)N%11C(=O)C21.c17ccc%12cc18.c1%11ccc%10cc1.c1%12noc9n1.CC6.O67.C%10C.O8C |
CHEMBL4945616 | CS(=O)(=O)c1cnn(Cc2noc3c2CCCC3)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][#C][C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=Ring1][#C] | CS(=O)(=O)c1cnn4c1.c15noc2c1CCCC2.C45 |
CHEMBL4945617 | O=C(c1sccc1Cl)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21 | [O][=C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][Cl][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][Ring1][#C] | N13CCN4C2CS(=O)(=O)CC21.c15sccc1Cl.O=C35.C16CC1.C46 |
CHEMBL1367305 | C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccco3)c2c1=O | [C][=C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][#Branch2][C][Ring2][Ring1][=Branch2][=O] | n17c9nc2scc%10c2c1=O.C18CCCO1.c1%10ccco1.C6C4=O.C=CC7.S69.N45.C58 |
CHEMBL1367306 | Fc1ccccc1-c1csc(-c2cccnc2)n1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O] | Fc1ccccc13.c13csc4n1.c14cccnc1 |
CHEMBL1367307 | COCc1cc(O)n2nc(C(F)(F)F)nc2n1 | [C][O][C][C][C][=C][Branch1][C][O][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][=Branch2][N][=Ring1][=C] | c14cc(O)n2nc5nc2n1.C5(F)(F)F.CO3.C34 |
CHEMBL1367308 | Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC3CC3)c2c1 | [C][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2nc7cc6c2c1.c17cccc(Br)c1.C46=O.C15CC1.N45 |
CHEMBL1368924 | O=C(NCc1ccco1)c1cc2sccc2n1Cc1ccccc1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2sccc2n16.c18ccccc1.c17ccco1.O=C35.N34.C47.C68 |
CHEMBL4945626 | COC(=O)c1cccc(NC(=O)c2cscn2)c1OC(C)C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][=C][O][C][Branch1][C][C][C] | c19cccc7c16.c18cscn1.C39=O.C48=O.C5(C)C.CO3.N47.O56 |
CHEMBL4945627 | Cc1ccc(NC(=O)Cn2c(C)cc(=O)c3sccc32)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][Cl] | n16c(C)cc(=O)c2sccc21.Cc1ccc5cc1Cl.C4(=O)C6.N45 |
CHEMBL1368926 | CCc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][NH1][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | C19CC(=O)c2c([nH]c7c2C)C1.c18ccc9cc1.C16CCCCCC1.C57=O.CC8.O56 |
CHEMBL1368927 | C=C(C)CC1Nc2ccccc2NC1CC(=C)C | [C][=C][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][C][C][=Branch1][C][=C][C] | C13Nc2ccccc2NC14.C=C(C)C3.C4C(=C)C |
CHEMBL1369052 | COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(O)nc2cc1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Branch1][C][O][N][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][O][C] | c15cc2cc%10c(O)nc2cc16.N17CCc2ccccc2C1.c19nnnn18.C8(C)(C)C.C79%10.CO5.O6C |
CHEMBL4941737 | CC(C)(O)CN1CCN(C(=O)CC[C@H]2CCCO2)CC1 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C] | N14CCN3CC1.CC(C)(O)C4.C3(=O)CC5.C15CCCO1 |
CHEMBL4941738 | Cc1cc(CS(=O)(=O)[C@@H](C)C(=O)NC(C)C)no1 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][O][Ring1][P] | C4S(=O)(=O)C(C)C2=O.Cc1cc4no1.C3(C)C.N23 |
CHEMBL4941739 | CCOCCOCc1cccc(NC(=O)c2cncc(O)c2)c1C | [C][C][O][C][C][O][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring1][S][C] | c1%10cccc8c1C.c19cncc(O)c1.C5C6.C39=O.CC4.O45.O67.C7%10.N38 |
CHEMBL1369053 | O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 | [O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c19nnc6n18.c18ccccc1.c17cccs1.O=C3C4.S49.C67.N35 |
CHEMBL1369054 | Cc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1C | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][S][/C][=Branch1][#Branch2][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C] | c16csc(=Nc2ccccc2)n14.c15ccc2c(c1)OCO2.Cc1ccc6cc1C.C45 |
CHEMBL1370894 | COc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][C][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | S7(=O)(=O)c1cccs1.c15ccc8cc1.C19CCC%10CC1.C49=O.CO5.N48.C6%10.N67 |
CHEMBL4941822 | O=C(c1cscn1)N1CCC2C(CCC(=O)N2C2CC2)C1 | [O][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][C][C][C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C] | N13CCC2C(CCC(=O)N25)C1.c14cscn1.O=C34.C15CC1 |
CHEMBL4941823 | CC[C@H](Oc1ccc(C)cc1)C(=O)NC | [C][C][C@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C] | c14ccc(C)cc1.CCC3C2=O.O34.N2C |
CHEMBL1370895 | COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | c16ccc(S8(=O)=O)cc1.N18CCN4CC1.c17ccccc1.C4(=O)C5.CO6.O57 |
CHEMBL1370896 | Cc1cc(C(=O)NC(C)c2ccncc2)no1 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][S] | Cc1cc5no1.c16ccncc1.C35=O.C46C.N34 |
CHEMBL1370898 | O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCC1 | [O][=C][Branch2][Ring1][S][C][O][C][=Branch1][C][=O][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][N][C][C][C][C][C][C][C][Ring1][#Branch1] | c18ccc(S6(=O)=O)cc1.C17CCCCCC1.N16CCOCC1.O=C4C5.C38=O.O35.N47 |
CHEMBL4941887 | O=S(=O)(CC1CCCC1)NCCN1CCC[C@H](CO)C1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2] | N13CCCC6C1.O=S4(=O)C5.C15CCCC1.C2C3.N24.C6O |
CHEMBL4941888 | Cc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCCCCCC4)C3)c2)no1 | [C][C][=N][C][Branch2][Ring2][N][C][=C][S][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][Ring1][P][=C][Ring2][Ring1][=Branch2][=N][O][Ring2][Ring1][=C] | c19csc(S6(=O)=O)c1.C17CCCCCCC1.N16CCCC8C1.Cc1nc9no1.C58=O.N57 |
CHEMBL4941889 | CCn1cc(S(=O)(=O)N[C@H](c2nccn2C)C2CC2)cn1 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Ring1] | n15cc(S4(=O)=O)cn1.c16nccn1C.C367.C17CC1.CC5.N34 |
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