ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1367678 | CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(Cl)c3)on2)sc(C(C)=O)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][N][=Ring1][N][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][#Branch1][C] | c1%10c7sc9c1C.c1%11cccc(Cl)c1.c18cc%11on1.C4%10=O.C58=O.C9(C)=O.CC6.O46.N57 |
CHEMBL1367679 | O=C(/C=C/c1ccccc1)NCCSCc1ccccc1 | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=6c1ccccc1.c17ccccc1.O=C2C=6.C3C4.N23.S45.C57 |
CHEMBL1367680 | CSc1sc(C(=O)N(C)C)c2c1S(=O)(=O)N(C)c1ccccc1-2 | [C][S][C][S][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | c15sc4c2c1S(=O)(=O)N(C)c1ccccc1-2.C34=O.N3(C)C.CS5 |
CHEMBL1367681 | CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2csc(C(C)=O)c2)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][N][Branch1][S][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch2] | C189CCN6CC1.c1%10cccc5c1.c1%11csc7c1.C38=O.C7(C)=O.CC4.O34.C9%10.O5C.C6%11 |
CHEMBL4944312 | Cc1ccc(C)c(S(=O)(=O)NCCCOC2CCCCC2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c(S6(=O)=O)c1.C14CCCCC1.C5CC3.N56.O34 |
CHEMBL4944313 | Cn1cc(S(N)(=O)=O)c(C2CCCC2)n1 | [C][N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=C] | Cn1cc(S(N)(=O)=O)c3n1.C13CCCC1 |
CHEMBL4944314 | Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][=Branch2][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][=N][Ring2][Ring1][#C] | N14CCn2c7nnc2C1.Cc1cc(C)nc6n1.C5(C8)C4=O.c18ccccc1.C7(F)(F)F.N56 |
CHEMBL1367682 | CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 | [C][C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=S][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14cc(C(=S)N2CCCCC2)ccc15.O5S(=O)(=O)c1ccc(Cl)cc1.CC3.O34 |
CHEMBL1369599 | O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | S6(=O)(=O)c1ccc2c(c1)OCCO2.C17CCN6CC1.c18cccs1.O=C47.N45.C58 |
CHEMBL1369600 | COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(C)s1 | [C][O][C][=Branch1][C][=O][C@@H1][C][C@@][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch2][N][Ring1][=N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | C15CC2(O)C(O)C(O)C(O)CC2N14.c16ccc(C)s1.C35=O.CO3.C46 |
CHEMBL4944360 | CC[C@](NC(=O)c1coc(C)c1)(C(=O)O)c1ccccc1 | [C][C][C@][Branch1][S][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC35C(=O)O.c14coc(C)c1.c15ccccc1.C24=O.N23 |
CHEMBL4944361 | O=C(Cn1cc(C(=O)c2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][#Branch2][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][=C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c16ccc(F)cc1.n17cc5nn1.O=C3C7.C56=O.N34 |
CHEMBL4944362 | COc1ccc([C@H](C)NS(C)(=O)=O)cc1F | [C][O][C][=C][C][=C][Branch1][=C][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=N][F] | c12ccc5cc1F.S4(C)(=O)=O.C35C.CO2.N34 |
CHEMBL1369602 | C=CCn1c(S)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 | [C][=C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | c14cc5nc2ccccc12.n13c4nnc1S.c15ccc(C)cc1.C=CC3 |
CHEMBL1369604 | O=C1NN=C(c2ccccc2)CC1c1c[nH]c2ccccc12 | [O][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | O=C1NN=C(c2ccccc2)CC13.c13c[nH]c2ccccc12 |
CHEMBL1369605 | COc1ccc(OC)c(NC(=O)C2CCCN(S(C)(=O)=O)C2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c14ccc5c7c1.C18CCCN6C1.S6(C)(=O)=O.C38=O.CO4.O5C.N37 |
CHEMBL4944427 | COc1ccc(CCNC(=O)CN2C[C@H]3CC[C@H]2C3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.N17CC2CCC1C2.C4(=O)C7.C8C6.CO5.N46 |
CHEMBL4944428 | Cc1cc(O)cc(=O)n1CCCC(=O)N[C@H](c1nc2ccccc2n1C(C)C)C(C)C | [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][C][Branch1][C][C][C] | c17nc2ccccc2n16.Cc1cc(O)cc(=O)n15.C5CCC3=O.C47C(C)C.C6(C)C.N34 |
CHEMBL4944429 | CCC(O)CCNC(c1ccc(OC)c(OC)c1)C(F)(F)F | [C][C][C][Branch1][C][O][C][C][N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c16ccc2c3c1.CCC(O)CC4.C56C(F)(F)F.N45.O2C.O3C |
CHEMBL4944430 | COc1cccc(N2CCN(C(=O)c3cn4cc(-c5ccc(Cl)cc5)ccc4n3)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=N][Ring1][S][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C] | c19cn2cc%10ccc2n1.c17cccc8c1.N18CCN6CC1.c1%10ccc(Cl)cc1.C69=O.CO7 |
CHEMBL1369606 | Cc1cccc(N2C(=O)CSC23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][P] | N17C(=O)CSC12C(=O)N(CC4=O)c1ccccc12.Cc1cccc7c1.c16ccccc1.C5C6.N45 |
CHEMBL1371753 | CCOC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2] | c19cc%10nc2ccccc12.c18cccc7c1.c1%10ccc(Cl)s1.C48=O.C59=O.CC6.O46.N57 |
CHEMBL1371755 | CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc7cc1.c16ccc(C)cc1.C2(=O)C4.N456.CC3.N23.S7C |
CHEMBL4944695 | CN(Cc1ncon1)C(=O)c1cc(Cl)cn1C | [C][N][Branch1][=Branch2][C][C][N][=C][O][N][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C] | c14cc(Cl)cn1C.c15ncon1.CN23.C24=O.C35 |
CHEMBL4944696 | CN1CCN(S(=O)(=O)c2ccccc2F)C[C@]12CCNC(=O)CC2 | [C][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@][Ring1][S][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2] | CN1CCN3CC12CCNC(=O)CC2.S3(=O)(=O)c1ccccc1F |
CHEMBL1371757 | COc1cccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][O][C][=N][N][=N][N][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=C][O][C] | C6S(=O)(=O)c1ccc(C)cc1.c13cccc8c14.N15CCN(C)CC1.c17nnnn16.C578.CO3.O4C |
CHEMBL1371758 | Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc5cc1C.c14ccc(O)cc16.C35=O.C6(=O)O.N34 |
CHEMBL1371759 | CCN1CN(Cc2ccco2)CN=C1S | [C][C][N][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][N][=C][Ring1][N][S] | N13CN4CN=C1S.c15ccco1.CC3.C45 |
CHEMBL1371760 | CC1=C(C(=O)OCC(Br)(Br)Br)C(c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][Br][Branch1][C][Br][Br][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][O] | CC1=C(C3=O)C6NC(=O)N15.c16ccc(Br)cc1.C5CCC(=O)O.C4C(Br)(Br)Br.O34 |
CHEMBL4944735 | Cc1cc(C(=O)NS(=O)(=O)Cc2ncon2)cc(C)c1F | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][=C][O][N][=Ring1][Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][F] | Cc1cc5cc(C)c1F.S4(=O)(=O)C6.c16ncon1.C35=O.N34 |
CHEMBL4944736 | CC(C)n1[nH]c(=O)c2c1NC(=O)C[C@@H]2c1cccc2nccnc12 | [C][C][Branch1][C][C][N][NH1][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | n13[nH]c(=O)c2c1NC(=O)CC2c1cccc2nccnc12.CC3C |
CHEMBL4944737 | CCOCCNC(=O)[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1 | [C][C][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C][O][Ring2][Ring1][C] | c1%10nc2ccccc2c(=O)[nH]1.C19CN8CCO1.C6C7.C49=O.CC5.O56.N47.C8%10 |
CHEMBL1371761 | COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccs1 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | C3(=O)C1=CN7C=C(C4=O)C19.c18ccc5c6c1.c19cccs1.CO3.C78.O5C.O6C.O4C |
CHEMBL1365581 | O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1cccc(Cl)c1 | [O][=C][Branch2][Ring2][Ring2][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C18CCN7CC1.c17ccc9cn1.c1%10cccc(Cl)c1.O=C4C5.C9(F)(F)F.C38=O.O35.N46.C6%10 |
CHEMBL1365582 | O=C(c1ccc(Cl)c(F)c1F)N1CCOCC1 | [O][=C][Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][F][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc(Cl)c(F)c1F.N12CCOCC1.O=C23 |
CHEMBL1365583 | Cc1ccccc1Nc1c(-c2c[nH]c3ccccc23)nc2ccccn12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring2][Ring1][C][Ring1][=Branch1] | c14c6nc2ccccn12.c16c[nH]c2ccccc12.Cc1ccccc15.N45 |
CHEMBL4944771 | Cc1c(C(=O)N2CCC(O)(CN)CC2)sc2cc(F)ccc12 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][Ring1][C][N][C][C][Ring1][=Branch2][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c4sc2cc(F)ccc12.N13CCC5(O)CC1.C34=O.C5N |
CHEMBL4944772 | Cn1c(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(C#N)c(=O)n(C)c1=O | [C][N][C][Branch2][Ring1][=Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][#Branch2][=O] | Cn1c4c(C#N)c(=O)n(C)c1=O.c15ccc2c(c1)OCCCO2.N14CCCC15 |
CHEMBL4944773 | CCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)o1)C1CC1 | [C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c19ccccc1.c18ccc(C)o1.CCC2=O.C4C3=O.N247.N356.C17CC1.C59.C68 |
CHEMBL4944774 | C#CCOc1ccc(N(C)Cc2nnc(CC)n2C)cc1 | [C][#C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][Branch1][C][C][C][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][C][C][=C][Ring1][P] | c14ccc6cc1.c17nnc8n1C.C#CC3.N56C.O34.C57.C8C |
CHEMBL1365584 | CCN(CC)c1ccc(NC(=O)C(C)C)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] | c15ccc6cc1.C2(=O)C(C)C.N345.CC3.C4C.N26 |
CHEMBL1365585 | Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccccc1O | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | N3C(=S)NNC5=O.Cc1onc6c14.c15ccccc1O.c16ccccc1.C34=O |
CHEMBL1365586 | CCC1CCc2sc(C(=O)N3CCCN(C)CC3)cc2C1 | [C][C][C][C][C][C][S][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=C][C][=Ring1][#C][C][Ring2][Ring1][Ring1] | C16CCc2sc5cc2C1.N14CCCN(C)CC1.C45=O.CC6 |
CHEMBL1365587 | CSc1nsc(SC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C | [C][S][C][=N][S][C][Branch1][Ring1][S][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C][C] | S4(=O)(=O)c1ccc(C)cc1.c16nsc7c15.N13CCN4C1C.C35=O.CS6.S7C |
CHEMBL4944830 | c1ccc(CN2CC[C@@]3(C2)NCCc2[nH]cnc23)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | N14CCC2(C1)NCCc1[nH]cnc12.c1ccc5cc1.C45 |
CHEMBL4944831 | COCCn1cnnc1CNC(=O)N1CCCN(c2ccccc2C)CC1 | [C][O][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C] | N14CCCN7CC1.c17ccccc1C.n18cnnc19.C5C8.C34=O.CO5.C69.N36 |
CHEMBL1365588 | CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] | S8(=O)(=O)c1ccccc1.N15CCN6CC1.C19CCCN8C1.C45=O.C69=O.CC7.O47 |
CHEMBL1365589 | COC(=O)c1cccc(NC(S)=Nc2cccc(Cl)c2Cl)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][Branch1][C][S][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C] | N4C(S)=Nc1cccc(Cl)c1Cl.c15cccc4c1.C35=O.CO3 |
CHEMBL1367293 | CN(C(S)=NC1=CCS(=O)(=O)C1)C1CCCCC1 | [C][N][Branch2][Ring1][Ring1][C][Branch1][C][S][=N][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] | CN2C(S)=NC1=CCS(=O)(=O)C1.C12CCCCC1 |
CHEMBL1367420 | CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N][C][C][Ring2][Ring1][N] | c19ccc(Cl)cc1Cl.N15CCN6CC1.c16ccccc17.c18ccc9o1.CS5(=O)=O.C48=O.N47 |
CHEMBL4944886 | COC(=O)Nc1cccc(OS(=O)(=O)C[C@H](CC(C)C)OC)c1 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring2][Ring1][C] | O5S(=O)(=O)CC4CC(C)C.c16cccc5c1.C23=O.CO2.N36.O4C |
CHEMBL1367421 | c1ccc(Nc2scc(-c3ccccc3)[n+]2Cc2ccco2)cc1 | [C][=C][C][=C][Branch2][Ring1][O][N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] | c14scc7[n+]1C6.c1ccc5cc1.c17ccccc1.c16ccco1.N45 |
CHEMBL1367422 | CCc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=N][C][C][C][S][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | S2(=O)(=O)c1ccc5cc1.N23C1=NCCCS1.c14ccccc13.C5(C)(C)C.CC4 |
CHEMBL4945379 | CCCN(CCO)[C@@H](C(=O)O)c1ccc(OC(C)C)cc1 | [C][C][C][N][Branch1][Ring2][C][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c17ccc3cc1.C67C(=O)O.CCC4.N456.C5CO.C2(C)C.O23 |
CHEMBL4945380 | N#CCN(CC#N)C(=O)c1ccc(Cl)cc1F | [N][#C][C][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c15ccc(Cl)cc1F.N#CC3.N234.C4C#N.C25=O |
CHEMBL4945381 | CC1CC(C)CN(C(=O)Cc2csc(NC(=O)c3ccco3)n2)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N][C][Ring2][Ring1][#Branch1] | CC1CC(C)CN4C1.c18csc6n1.c17ccco1.C4(=O)C8.C57=O.N56 |
CHEMBL1367426 | O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][C][C][Ring2][Ring1][C] | c16ccc(Cl)cc1.N15CCC7CC1.c18ccccc1Cl.c17nc8no1.O=C45.N46 |
CHEMBL1367428 | CCOc1cc(C(N)=O)cc(Br)c1OC | [C][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][Br][=C][Ring1][#Branch2][O][C] | c13cc5cc(Br)c14.C5(N)=O.CC2.O23.O4C |
CHEMBL4945408 | O=C(NCCc1cc(F)cc(F)c1)Nc1cnns1 | [O][=C][Branch2][Ring1][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][N][=N][S][Ring1][Branch1] | c16cc(F)cc(F)c1.c15cnns1.O=C23.C4C6.N24.N35 |
CHEMBL4945409 | O=C(CN1CCN(c2ncnc3sccc23)CC1)NCC1CCCCC1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c17ncnc2sccc12.N15CCN7CC1.C18CCCCC1.O=C4C5.N46.C68 |
CHEMBL4945410 | CN(C)CCNC(=O)C1CCN(C(=O)c2cc3ccsc3n2Cc2ccc(Cl)cc2)CC1 | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][C][=C][S][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2] | c18cc2ccsc2n1%10.C19CCN5CC1.c1%11ccc(Cl)cc1.CN6C.C6C7.C49=O.C58=O.N47.C%10%11 |
CHEMBL4945411 | COc1cn(CC(=O)NC2CCCCCCC2)c(CO)cc1=O | [C][O][C][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][Branch1][Ring1][C][O][=C][C][Ring2][Ring1][Ring2][=O] | c14cn6c7cc1=O.C15CCCCCCC1.C6C3=O.CO4.N35.C7O |
CHEMBL4945412 | O=C(NCc1ccccc1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Branch1] | C19CC(=O)N%11C1.c1%11ccc7cc1.c1%10ccccc1.N15CCCC1.C6C5=O.O=C49.N48.C8%10.O67 |
CHEMBL1371824 | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCO2 | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c16c(Cl)cccc1Cl.Cc1onc6c15.C35=O.N34 |
CHEMBL1371825 | CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccccc2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N13CCN7CC1.c18ccccc1.c17ccccc1.CS6(=O)=O.C5C3=O.N456.C4C8 |
CHEMBL4945932 | CCc1cnc(NC(=O)c2cc(C(F)(F)F)c[nH]c2=O)s1 | [C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][Ring1] | c15cc7c[nH]c1=O.c16cnc4s1.C7(F)(F)F.C35=O.CC6.N34 |
CHEMBL4945934 | O=C(COc1ccccc1O)NC(c1ccc2c(c1)CCO2)[C@H]1C[C@@H](O)C1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1] | c18ccc2c(c1)CCO2.c15ccccc1O.C17CC(O)C1.O=C3C4.C678.O45.N36 |
CHEMBL4945935 | COc1ccc(CN(C(=O)NC[C@H]2CCCO2)C2CCCC2)c(OC)c1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C] | c16ccc4c7c18.C1%12CCCO1.C1%11CCCC1.N39%11.C35=O.CO6.C94.N5%10.C%10%12.O7C.O8C |
CHEMBL4945936 | CC(C)(O)CN1CCN(C(=O)c2c[nH]c3cc(Cl)ccc23)CC1 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c16c[nH]c2cc(Cl)ccc12.N15CCN4CC1.CC(C)(O)C5.C46=O |
CHEMBL4945937 | Cc1ccccc1[C@H]1CN(C(=O)CCc2ccncc2)C[C@@H]1C(=O)O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#C][C][=Branch1][C][=O][O] | Cc1ccccc16.C16CN3CC14.c15ccncc1.C3(=O)CC5.C4(=O)O |
CHEMBL4945938 | O=C1C[C@H](c2ccncc2)c2cn(Cc3ccccc3)c3cccc(c23)N1 | [O][=C][C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][S][Ring1][=Branch1][N][Ring2][Ring1][#Branch2] | O=C1CC(c2ccncc2)c2cn4c3cccc(c23)N1.c15ccccc1.C45 |
CHEMBL4945939 | COCC(O)CN1CCCC1c1nncn1CC(C)C | [C][O][C][C][Branch1][C][O][C][N][C][C][C][C][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C] | N13CCCC15.c15nncn14.C2C(O)C3.C4C(C)C.CO2 |
CHEMBL4945940 | Cc1ccc(Nc2cc(C)nc3nc(-c4cccnc4)nn23)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][C][Branch1][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][S][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | c15cc(C)nc2nc7nn12.Cc1ccc6c(C)c1.c17cccnc1.N56 |
CHEMBL4945941 | CC1CCN(C(=O)c2cnn3ccc(C4CCN(C(=O)Nc5cccc(F)c5)CC4)cc23)CC1 | [C][C][C][C][N][Branch2][Ring2][P][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][=C][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][P] | c1%10cnn2ccc%11cc12.CC1CCN6CC1.C1%11CCN7CC1.c19cccc(F)c1.C6%10=O.C78=O.N89 |
CHEMBL4945942 | COC(=O)c1cc2c(cc1NC(=O)Cc1noc3ccccc13)OCO2 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][C][O][Ring2][Ring1][Ring2] | c17cc2c(cc16)OCO2.c18noc2ccccc12.C5(=O)C8.C47=O.CO4.N56 |
CHEMBL4945943 | O=C(NCCOc1ccccc1)Nc1ccc(N2CCCC2=O)cc1 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c18ccc9cc1.c16ccccc1.N19CCCC1=O.O=C34.C7C5.N37.O56.N48 |
CHEMBL4945944 | CCc1onc(C)c1NC(=O)NC1CN(Cc2ccccc2)CC1C | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C] | c18onc(C)c16.C17CN5CC1C.c19ccccc1.C34=O.CC8.N36.N47.C59 |
CHEMBL1371826 | CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C#N)cc1 | [C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c19ccc(C#N)cc1.c17ccc8cc1.N18CCOCC1.C6C3=O.N456.C49=O.CC5.N37 |
CHEMBL1371827 | COc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(C)on3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][NH1][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c19n[nH]c8n1.c17cc(C)on1.C6C4=O.CO5.S68.N47 |
CHEMBL1371828 | COc1ccc(NC(=O)C(NCC(C)C)c2ccccc2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Cl] | c14ccc7cc1Cl.c18ccccc1.C3(=O)C58.C6C(C)C.CO4.N37.N56 |
CHEMBL1371829 | CCc1nc2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2nc1CC | [C][C][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][#Branch1][C][C] | c18nc2ccc7cc2nc19.c1%10ccc6cc1.C47=O.N6(C)C.CC8.N45.C5%10.C9C |
CHEMBL4945952 | Cc1n[nH]c(CC(=O)N2CCO[C@@H](COCC3CC3)C2)n1 | [C][C][=N][NH1][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][N][=N][Ring2][Ring1][Ring2] | N14CCOC7C1.Cc1n[nH]c8n1.C8C4=O.C19CC1.C57.O56.C69 |
CHEMBL4945953 | C[C@H]1C[C@]1(C)S(=O)(=O)NCCc1cn2c(n1)CCCC2 | [C][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c15cn2c(n1)CCCC2.CC1CC1(C)S4(=O)=O.C3C5.N34 |
CHEMBL4945954 | N#CCNC(=O)c1ccc(C#N)c(Cl)c1 | [N][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c14ccc(C#N)c(Cl)c1.N#CC3.C24=O.N23 |
CHEMBL1371830 | Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCc4ccc(Cl)cc4)c(C)c32)c1C | [C][C][O][C][=C][Branch2][Ring2][=C][C][Branch1][C][C][=C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][Branch1][Ring2][Ring1][#Branch2][C][=Ring2][Ring1][=N][C] | Cc1oc2c(c(C)cc3oc(=O)c7c(C)c32)c1C.c18ccc(Cl)cc1.C7C5=O.C6C8.N56 |
CHEMBL1369751 | CCCN(CC(=O)Nc1ccccc1OC)C(=O)CCC(=O)c1ccc(F)cc1 | [C][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccccc14.C3(=O)CCC8=O.c18ccc(F)cc1.C6C2=O.CCC5.N356.N27.O4C |
CHEMBL1369752 | O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N] | O=S4(=O)c1ccc5nc1.c16ccc(Cl)cc1Cl.N15CCOCC1.N34.C36 |
CHEMBL4945963 | CC(C)NS(=O)(=O)NCCNC(=O)C1CCCCCC1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1] | C16CCCCCC1.N3S(=O)(=O)N4.CC3C.C4C5.C26=O.N25 |
CHEMBL4945964 | CCOC(=O)c1cn([C@H]2COC[C@@H]2OCC)cc(Oc2ccccc2)c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][O][C@H1][C][O][C][C@@H1][Ring1][Branch1][O][C][C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | c19cn%10cc7c1=O.C1%10COCC16.c18ccccc1.C39=O.CC4.O34.O56.C5C.O78 |
CHEMBL4945965 | COC[C@@H]1Nc2ncnc(Nc3cccc(Br)c3)c2NC1=O | [C][O][C][C@@H1][N][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][=C][N][C][Ring2][Ring1][C][=O] | C17Nc2ncnc5c2NC1=O.c16cccc(Br)c1.CO4.C47.N56 |
CHEMBL4945967 | CN1CCN(CCCNc2ncnc3onc(-c4cc(F)cc(F)c4)c23)CC1 | [C][N][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=N][C][=N][C][O][N][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][P][=Ring1][=N][C][C][Ring2][Ring1][O] | c17ncnc2onc8c12.c18cc(F)cc(F)c1.CN1CCN5CC1.C5CC6.N67 |
CHEMBL4945968 | Cc1cccc(OC2(C(=O)O)CCN(c3ncnc4[nH]ccc34)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][P][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | c17ncnc2[nH]ccc12.C158CCN7CC1.Cc1cccc6c1.C8(=O)O.O56 |
CHEMBL1369754 | CCCNC(=O)COC(=O)c1ccccc1C(=O)N(C)C1CCCCC1 | [C][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c18ccccc19.C17CCCCC1.C3(=O)C5.CCC6.C28=O.C49=O.N47C.N36.O25 |
CHEMBL1370173 | COc1cc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][S][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C] | c18cc%14cc9c1%10.c1%13nnc6s1.C15CCCO1.C%12C7=O.C4%14=O.CO8.N4%13.S%126.N7%11.C%115.O9C.O%10C |
CHEMBL1370175 | Nc1nc(-c2ccc3c(c2)CCO3)cs1 | [N][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][S][Ring1][=C] | c14ccc2c(c1)CCO2.Nc1nc4cs1 |
CHEMBL4945969 | CCS(=O)(=O)N1CCC[C@H]1c1cccs1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | N12CCCC13.CCS2(=O)=O.c13cccs1 |
CHEMBL1371648 | COc1ccc2cc(-c3ccon3)ccc2c1 | [C][O][C][=C][C][=C][C][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][Ring1][O][=C][Ring1][#C] | c14ccc2cc5ccc2c1.c15ccon1.CO4 |
CHEMBL1371650 | COc1ccc2nc(SCC(=O)NC3CCCC3)c(C)cc2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2nc8c(C)cc2c1.C17CCCC1.C6C4=O.CO5.S68.N47 |
CHEMBL1371651 | Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2] | Cc1cc7cc(C)c1.n19nnc8c1N.c1%10ccco1.C4(=O)C9.C58=O.N47.N56.C6%10 |
CHEMBL4945975 | C[C@]1(c2ccccc2)CCC(=O)N(CCOCCO)C1 | [C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][O][C][C][O][C][Ring2][Ring1][Ring1] | CC16CCC(=O)N5C1.c16ccccc1.C5C3.C4CO.O34 |
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