ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944483 | CCCc1nc(NCCc2n[nH]c(N)n2)no1 | [C][C][C][C][=N][C][Branch1][=C][N][C][C][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=N][O][Ring1][=C] | c15nc4no1.c16n[nH]c(N)n1.CCC5.C3C6.N34 |
CHEMBL4944484 | CCCn1nnnc1CN1CCCC(C2(C)NC(=O)NC2=O)C1 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][C][C][Branch1][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=C] | C16(C)NC(=O)NC1=O.N13CCCC6C1.n14nnnc15.CCC4.C35 |
CHEMBL4944485 | Cn1c(CNCCn2cccn2)nc2ccccc21 | [C][N][C][Branch1][N][C][N][C][C][N][C][=C][C][=N][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | Cn1c6nc2ccccc21.n15cccn1.C4C5.C36.N34 |
CHEMBL4944486 | CCc1ocnc1C(=O)N1CCC[C@H](c2[nH]ncc2-c2ccc(C)cc2)C1 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C] | N13CCCC6C1.c17ccc(C)cc1.c15ocnc14.c16[nH]ncc17.C34=O.CC5 |
CHEMBL4944487 | CCOCCNC(=O)c1coc(COc2ccc3c(c2)OCO3)n1 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][S] | c18ccc2c(c1)OCO2.c1%10coc%11n1.C6C9.C4%10=O.CC5.O56.N49.C7%11.O78 |
CHEMBL4944488 | CC(C)n1cc(CN(C)C(=O)c2cnc(N3CCCC3)nc2)cn1 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=N][Ring2][Ring1][Branch1] | c17cnc6nc1.n18cc9cn1.N16CCCC1.CC8C.N45C.C47=O.C59 |
CHEMBL4944489 | O=C(N[C@H]1CC(=O)N(CC2CCCCC2)C1)c1ccsc1 | [O][=C][Branch2][Ring1][#Branch1][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][C][C][=C][S][C][=Ring1][Branch1] | C14CC(=O)N6C1.C17CCCCC1.c15ccsc1.O=C35.N34.C67 |
CHEMBL1365059 | Cc1ccc(NC(=O)CC2SC(NC3CCCCC3)=NC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][S][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring1][N][=O][C][=C][Ring2][Ring1][#Branch1] | C17SC(N6)=NC1=O.Cc1ccc5cc1.C16CCCCC1.C4(=O)C7.N45 |
CHEMBL1365060 | CC(C)Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O | [C][C][Branch1][C][C][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][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O] | n16c7nc2ccccc2c1=O.N14CCCc2ccccc21.CC(C)C6.C5C4=O.S57 |
CHEMBL1365061 | CC1C(=O)CC(c2ccco2)N2C(=O)C3C(C(=O)O)C4C=CC3(O4)C12 | [C][C][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][Ring1][=Branch2][Branch1][Ring2][O][Ring1][Branch1][C][Ring2][Ring1][Branch2][Ring1][=C] | CC1C(=O)CC6N2C(=O)C3C5C4C=CC3(O4)C12.c16ccco1.C5(=O)O |
CHEMBL4944504 | Nc1nc(Cc2ccccc2)c(Br)c(=O)[nH]1 | [N][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][Ring1][#C] | Nc1nc3c(Br)c(=O)[nH]1.c14ccccc1.C34 |
CHEMBL4944505 | O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O | [O][=C][Branch1][#C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | c14ccc2nccnc2c1.N13CC2CC1CS2(=O)=O.O=C34 |
CHEMBL1365188 | CCCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccc(OC)cc2)C1=O | [C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][=Branch2][=O] | C179NC(=O)N6C1=O.c18ccc4cc1.c19ccccc1.C6C3=O.CCC7.N35.C58.O4C |
CHEMBL1367024 | Cc1cccc(-c2ccc(-c3cc(=O)oc4cc(C)cc(C)c34)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | c16cc(=O)oc2cc(C)cc(C)c12.Cc1cccc5c1.c15ccc6cc1 |
CHEMBL1367025 | COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccc1 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N15C(=O)C(O)=C(C4=O)C16.c16ccccc1.c14ccco1.C3CC5.CO3 |
CHEMBL4944524 | C[C@H](NC(c1ccccc1)c1ccccc1)c1nnc(-c2cccs2)o1 | [C][C@H1][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2] | c16ccccc1.c17ccccc1.c15nnc8o1.c18cccs1.CC35.C467.N34 |
CHEMBL4944526 | O=C(c1ccncc1F)N1CCCC[C@@H]1CCc1ccccn1 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][F][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccncc1F.N12CCCCC14.c15ccccn1.O=C23.C4C5 |
CHEMBL4944527 | Cc1cc(C)n2ncc(CN(Cc3nccn3C)C3CC3)c2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring1][C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2ncc8c2n1.c17nccn1C.N456.C16CC1.C48.C57 |
CHEMBL4944529 | COc1ccc(Nc2nc(COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][N][C][=N][C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][S][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] | n1%10cnc2c1c(=O)n(C)c(=O)n2C.c17ccc9cc1.c18nc%11cs1.C5(=O)C%10.CO7.N89.C6%11.O56 |
CHEMBL4944530 | COc1ccc(CNc2nc3c(C)cccc3cc2-c2noc(C(C)C)n2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N] | c17nc2c(C)cccc2cc1%10.c14ccc9c5c1.c1%10noc8n1.C8(C)C.CO4.C69.N67.O5C |
CHEMBL4944531 | COc1ccc(NC(=O)C[C@H]2Cn3cccc3C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1] | C17Cn2cccc2C1=O.c15ccc6cc1.C4(=O)C7.CO5.N46 |
CHEMBL1367026 | CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(N3CCOCC3)cc1)n2C | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][N][Ring2][Ring1][#Branch1][C] | S7(=O)(=O)c1ccc2c(c1)nc%10n2C.c18ccc9cc1.N19CCOCC1.C%10CC4=O.N567.CC5.C6C.N48 |
CHEMBL1098098 | Nc1n[nH]c2nc(N3CCOCC3)c3c(c12)CCN(Cc1ccccc1)C3 | [N][C][=N][NH1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][#C][Ring1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | Nc1n[nH]c2nc5c3c(c12)CCN4C3.N15CCOCC1.c16ccccc1.C46 |
CHEMBL1163801 | C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](O)[C@H]12 | [C][=C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Branch1][C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][=C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][Ring1][=C] | C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CC(O)C12 |
CHEMBL4944555 | Cc1ccc(S(=O)(=O)NCC2(c3cccs3)CC2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S5(=O)=O)c(C)c1.c17cccs1.C167CC1.N45.C46 |
CHEMBL4944556 | O=C(NS(=O)(=O)C[C@H]1CCCO1)C1CCCC1 | [O][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | S3(=O)(=O)C5.C15CCCO1.C14CCCC1.O=C24.N23 |
CHEMBL4944557 | O=C(O)C1(CCCc2ccccc2)CCN(C[C@H]2CCOC2)CC1 | [O][=C][Branch1][C][O][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1] | C145CCN3CC1.c17ccccc1.C16CCOC1.C5CC7.O=C4O.C36 |
CHEMBL4944558 | O=C(Cc1ccc2[nH]c(=O)[nH]c2c1)N1CC(C2CCCCC2)C1 | [O][=C][Branch2][Ring1][C][C][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | c14ccc2[nH]c(=O)[nH]c2c1.N13CC(C2CCCCC2)C1.O=C3C4 |
CHEMBL4944559 | O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccccc5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccc(Oc2ccccc2)cc1 | [O][=C][C][=C][C][=C][Branch2][Branch1][P][C][Branch2][Ring2][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O][Branch1][=Branch2][C][Branch1][C][... | O=C1c2ccc%10cc2C(=O)N1%13.c1%11ccc2c(c1)C(=O)N%12C2=O.C%10%11(C(F)(F)F)C(F)(F)F.c1%12ccc6cc1.c1%13ccc8cc1.c17ccccc1.c19ccccc1.O67.O89 |
CHEMBL1368908 | COc1ccc(CCNC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][C][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][=Ring1][#C][C][C][=C][Ring2][Ring1][=C][O][C] | c17ccc5cc1%10.c16ccc8c9c1.c1%14nc6oc1C.C4(=O)C%12.C5C%11.CO7.N4%11.S%12%13.C%13%14.O8C.O9C.O%10C |
CHEMBL1368909 | COC1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)CC1 | [C][O][C][C][C][N][Branch2][Ring2][=Branch2][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][=C][C][=C][C][=C][N][Ring2][Ring1][#Branch1][Ring1][=Branch1][C][C][Ring2][Ring1][=C] | c1%10c9nc2ccccn12.C16CCN7CC1.N15CCN8CC1.C18CCCCC1.C59=O.CO6.C7%10 |
CHEMBL1369033 | CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][O][Ring1][#Branch1] | c15ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3.CC4C.O45 |
CHEMBL4944588 | Cc1ccc(NC(=O)N2CCCCC3CCCCC32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N15CCCCC2CCCCC21.Cc1ccc6cc1.C45=O.N46 |
CHEMBL4944589 | O=C(NC1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCCC2)c1 | [O][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][=C][Ring1][P] | c16cccc(S4(=O)=O)c1.N14CCCCCCC1.C15CCOCC1.O=C36.N35 |
CHEMBL4944590 | C#CCNS(=O)(=O)N1CCN(Cc2ccc3ncccc3c2)CC1 | [C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][P] | N4S(=O)(=O)N1CCN5CC1.c16ccc2ncccc2c1.C#CC4.C56 |
CHEMBL4944591 | CCCC[C@H](CC)C(=O)Nc1cc(C)ccn1 | [C][C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1] | CCCCC(CC)C2=O.c13cc(C)ccn1.N23 |
CHEMBL4944592 | CCN(Cc1nn(-c2ccc(F)cc2)c2c1CN(Cc1ccc(F)cc1)CC2)C(=O)c1cccc(Cl)c1 | [C][C][N][Branch2][Ring2][#Branch2][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c18nn%10c2c1CN6CC2.c1%10ccc(F)cc1.c19ccc(F)cc1.c17cccc(Cl)c1.N345.C37=O.CC4.C58.C69 |
CHEMBL4944593 | NC(=O)[C@H](CNC(=O)NCC(F)(F)F)Cc1ccccc1Cl | [N][C][=Branch1][C][=O][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | NC(=O)C(C4)C6.c16ccccc1Cl.C5C(F)(F)F.C23=O.N24.N35 |
CHEMBL4944595 | CC(=O)N[C@H]1C[C@H](c2nnc(CN3Cc4cnc(C)cc4C3)n2C)C1 | [C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][C][C][N][C][C][=C][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][N][Ring1][S][C][C][Ring2][Ring1][Branch1] | N16Cc2cnc(C)cc2C1.c19nnc8n1C.C17CC9C1.CC5=O.N57.C68 |
CHEMBL4944596 | O=C(Cc1ccsc1)N1CCO[C@H](C(=O)N2CCC(F)(F)CC2)C1 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][O][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Ring1][S] | N14CCC(F)(F)CC1.N13CCOC5C1.c16ccsc1.O=C3C6.C45=O |
CHEMBL4944597 | O=C1CCC2(CCN1Cc1ccccc1)CCN(C(=O)c1cccc(F)c1)CC2 | [O][=C][C][C][C][Branch1][#C][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2] | O=C1CCC2(CCN3CC2)CCN15.c14cccc(F)c1.c16ccccc1.C34=O.C56 |
CHEMBL1369034 | CCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc(-n2cnnn2)c(C)c1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][N] | c19ccc%11c(C)c1.c17ccccc18.N14CCCC1%10.n1%11cnnn1.C34=O.C5%10=O.CC6.O67.N38.N59 |
CHEMBL1369035 | CCOC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1 | [C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | C=6c1ccc4c5c1.C2(=O)C=6C#N.CC3.O23.O4C.O5C |
CHEMBL1369036 | CC(C)[C@](N)(C(=O)O)c1ccccc1 | [C][C][Branch1][C][C][C@][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C2(N)C(=O)O.c12ccccc1 |
CHEMBL1369037 | Cc1ccc(CNC(=O)C2CC(=O)OC23CCCC3)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | C16CC(=O)OC12CCCC2.Cc1ccc7c(C)c1.C46=O.C57.N45 |
CHEMBL1369039 | CCCC(=O)c1ccc(N2CCOCC2)c(F)c1 | [C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] | c14ccc3c(F)c1.N13CCOCC1.CCCC4=O |
CHEMBL1370880 | O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCSCC1 | [O][=C][Branch2][Ring1][#C][C][C][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][N][=Ring1][P][N][C][C][S][C][C][Ring1][=Branch1] | c15cccc8c1.c16cc7on1.N13CCSCC1.C8(F)(F)F.O=C36.C47.O45 |
CHEMBL1370881 | Cc1ccccc1CN1CCN(CCCc2ccccc2)C(CCO)C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][C][O][C][Ring2][Ring1][C] | N13CCN4C5C1.Cc1ccccc16.c17ccccc1.C4CC7.C5CO.C36 |
CHEMBL4944666 | Cc1ccc(CCNC(=O)c2sc3ncnc(N4CCCC4)c3c2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][=Ring1][=C][C][C][=C][Ring2][Ring1][#Branch2] | c18sc2ncnc7c2c1C.Cc1ccc9cc1.N17CCCC1.C9C6.C58=O.N56 |
CHEMBL1370885 | CCC(C)NCCCCOc1cc(C)cc(C(C)C)c1 | [C][C][C][Branch1][C][C][N][C][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2] | c13cc6cc(C)c1.C5CCC2.CCC4C.C6(C)C.N45.O23 |
CHEMBL1371794 | COc1ccc(CNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][Ring1][P][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S] | n19nc(C)c2c(C)n%11nc2c1=O.c16ccc%10c7c1.c1%11ccccc1.C5(=O)C9C.CO6.C8%10.N58.O7C |
CHEMBL1371795 | CNC(=O)c1cc2c(s1)CCCCCC2 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch2] | c14cc2c(s1)CCCCCC2.C34=O.CN3 |
CHEMBL1371796 | Cc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1C | [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O][C] | Cc1ccc9cc1C.N19CC8CC1=O.c16ccc7cc1.N17CCOCC1.C58=O.N56 |
CHEMBL4944701 | COc1ccc(Nc2ssc(=O)c2Cl)cc1OC | [C][O][C][=C][C][=C][Branch1][=N][N][C][S][S][C][=Branch1][C][=O][C][=Ring1][=Branch1][Cl][C][=C][Ring1][=C][O][C] | c13ccc6cc14.c15ssc(=O)c1Cl.CO3.N56.O4C |
CHEMBL4944702 | CCn1nc(COc2ccccc2OC)nc1-c1cccn1C1CC1 | [C][C][N][N][=C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Ring1][#C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | n16nc7nc19.c14ccccc15.c19cccn18.C18CC1.CC6.C37.O34.O5C |
CHEMBL4944703 | Cc1nc(C)c(COc2ccc(OCC(N)=O)cc2)s1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][S][Ring2][Ring1][Ring1] | Cc1nc(C)c7s1.c15ccc6cc1.C4C(N)=O.C37.O35.O46 |
CHEMBL1366245 | O=S(=O)(c1cc(Cl)ccc1Br)N1CCOCC1 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1] | O=S2(=O)c1cc(Cl)ccc1Br.N12CCOCC1 |
CHEMBL1366246 | O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc2c(c1)OCCO2 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.c15ccc6cc1.c17cccs1.O=C38.C47=O.N35.N46 |
CHEMBL1366247 | O=C(COC(=O)/C=C/c1cccc(Cl)c1)NC1CCCC1 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][Branch1] | C=6c1cccc(Cl)c1.C15CCCC1.O=C3C4.C2(=O)C=6.O24.N35 |
CHEMBL1366249 | O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(Cl)nc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1] | O=C1C(Cl)=C(Cl)C(=O)N12.c12ccc(Cl)nc1 |
CHEMBL1366250 | O=C(OCC(=O)c1ccc[nH]1)c1cncc(Br)c1 | [O][=C][Branch1][=C][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cncc(Br)c1.c14ccc[nH]1.C3C4=O.O=C25.O23 |
CHEMBL1366251 | Cc1nn(C)cc1CN1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][C][Ring2][Ring1][Branch1] | c16ccc8c(F)c1.Cc1nn(C)cc17.N14CCCC5C1.c18ccccc1.C56=O.C47 |
CHEMBL1366771 | COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C][Ring2][Ring1][N] | n1%10c(=O)n%12c(=O)c2ccc9cc21.c16ccccc18.c1%12ccc(C)cc1.c1%11ccco1.C4(=O)C%10.C59=O.CO6.N48.N57.C7%11 |
CHEMBL1366898 | CS(=O)(=O)N1CCN(c2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N] | N14CCN5CC1.c15ccccc16.c17ccccc1.c18ccccc1.C3(=O)C78.CS4(=O)=O.N36 |
CHEMBL4944792 | CCc1nnc(CN[C@@H](C)c2cc(C)oc2C)o1 | [C][C][C][=N][N][=C][Branch2][Ring1][C][C][N][C@@H1][Branch1][C][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][O][Ring1][S] | c17cc(C)oc1C.c15nnc6o1.C47C.CC5.C36.N34 |
CHEMBL4944793 | Cc1cc(C)n(-c2ccc(-n3cnnc3)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][N][=Ring1][P] | Cc1cc(C)n4n1.c14ccc5cc1.n15cnnc1 |
CHEMBL4944794 | Cc1nonc1N1CCN(C(=O)CCc2ccc(F)c(F)c2)CC1 | [C][C][=N][O][N][=C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c15ccc(F)c(F)c1.N14CCN3CC1.Cc1nonc14.C3(=O)CC5 |
CHEMBL4944795 | Cc1csc(NC(=O)[C@H](C)S(C)(=O)=O)n1 | [C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][=C] | C2(=O)C(C)S(C)(=O)=O.Cc1csc3n1.N23 |
CHEMBL4944796 | O=C(Nc1ccccc1)c1ccc(N(CCO)CC2CC2)nn1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][N][Branch1][Ring2][C][C][O][C][C][C][C][Ring1][Ring1][N][=N][Ring1][=C] | c18ccc6nn1.c17ccccc1.O=C38.N456.C4CO.C19CC1.N37.C59 |
CHEMBL1366899 | CCCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c16cccc7c1.CCCC3=O.c15nccs1.C47=O.N36.N45 |
CHEMBL1366900 | Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6c(C)c1.N16CCN4CC1.N15CCOCC1.C45=O |
CHEMBL1366901 | Cc1cc(C)c2c(NC(=O)C3CC3)nn(C)c2n1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][N][Branch1][C][C][C][Ring1][N][=N][Ring1][P] | Cc1cc(C)c2c5nn(C)c2n1.C46=O.C16CC1.N45 |
CHEMBL1366902 | CCOc1ccccc1N(C(=O)Cn1nnnc1-c1ccc(C)o1)C(CC)C(=O)NC(C)(C)C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c15ccccc18.n19nnnc1%10.c1%10ccc(C)o1.C6(CC)C3=O.C2(=O)C9.C7(C)(C)C.N268.CC4.O45.N37 |
CHEMBL1367429 | Cc1cccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2][C] | c17cc2ccccc2oc1=O.Cc1cccc6c1C.N16CCN5CC1.C57=O |
CHEMBL1367431 | CC(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C] | c16ccc2c(c1)OCCO2.c17nnc8n1C.C5C4=O.CC7C.S58.N46 |
CHEMBL4945307 | CCCc1cc(C(=O)N(C)[C@@H](C)c2cncs2)[nH]n1 | [C][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][N][=C][S][Ring1][Branch1][NH1][N][=Ring1][S] | c16cc5[nH]n1.c17cncs1.CCC6.C35=O.N34C.C47C |
CHEMBL4945308 | O=C(Cc1ccc2c(c1)OCO2)N1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | N13CC2CCC1CN4C2.c16ccc2c(c1)OCO2.c15ccccn1.O=C3C6.C45 |
CHEMBL4945309 | COc1cccc2c1OC[C@@H](C(=O)Nc1cc(-c3ccc(=O)[nH]n3)ccc1C)C2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][=C][C][=C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] | c15cccc2c1OCC7C2.c16cc8ccc1C.c18ccc(=O)[nH]n1.C47=O.CO5.N46 |
CHEMBL4945310 | CCN(CC)CCN(C)C(=O)CC(=O)Nc1ccc(C)cc1C | [C][C][N][Branch1][Ring1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c18ccc(C)cc1C.C2(=O)CC3=O.N456.C6C7.N27C.CC4.C5C.N38 |
CHEMBL4945312 | COc1cccc(C(=O)N2CCN(C(=O)Nc3ccncc3C)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][=C][Ring2][Ring1][Branch2] | c17cccc9c1.N14CCN5CC1.c18ccncc1C.C49=O.C56=O.CO7.N68 |
CHEMBL4945313 | COc1ccc(C)cc1NC(=O)Cn1c(C)cc(C)c1-c1nc(C2CC2)no1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c14ccc(C)cc15.n16c(C)cc(C)c17.c17nc8no1.C3(=O)C6.C18CC1.CO4.N35 |
CHEMBL4945314 | CC[C@H](O)Cn1nc(Cc2ccccc2OC)nc1-c1ccc(C)n1C | [C][C][C@H1][Branch1][C][O][C][N][N][=C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Ring1][=C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C] | n14nc5nc17.c16ccccc13.c17ccc(C)n1C.CCC(O)C4.C56.O3C |
CHEMBL4945315 | Cn1ncc2c(NC[C@H]3CCS(=O)(=O)C3)nc(-c3cccnc3)nc21 | [C][N][N][=C][C][=C][Branch1][S][N][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1ncc2c5nc7nc21.C16CCS(=O)(=O)C1.c17cccnc1.N45.C46 |
CHEMBL1367432 | COc1ccc(C(=O)O/N=C(\N)c2ccccc2Cl)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][/N][=C][Branch1][C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Ring1][O][C] | O3N=C(N)c1ccccc1Cl.c14ccc6cc15.C36=O.CO4.O5C |
CHEMBL1367433 | COc1ccc(CCNC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][N][O][C] | c1%10nc(C)nc2c1c(=O)n(C)c(=O)n2C.c15ccc9cc16.C4(=O)C8.C9C7.CO5.N47.S8%10.O6C |
CHEMBL1367434 | CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccccn2)s1 | [C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O] | c15cccc(C#N)c1.c14nnc6s1.c16ccccn1.CN34.C35=O |
CHEMBL1367435 | C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(CC)cc2)c1=O | [C][=C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][#Branch1][=O] | n15c(=O)n6c(=O)n7c1=O.c14ccc8cc1.C7C3=O.C=CC5.C6C=C.N34.C8C |
CHEMBL4945346 | Cn1c(C(=O)O)ccc1-c1ccc(F)cc1 | [C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cn1c2ccc13.c13ccc(F)cc1.C2(=O)O |
CHEMBL4945347 | O=c1c(CN[C@H]2CC[C@H](O)CC2)cc2ccc(F)cc2n1Cc1ccncc1 | [O][=C][C][Branch1][=C][C][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=c1c6cc2ccc(F)cc2n15.C14CCC(O)CC1.c17ccncc1.C36.N34.C57 |
CHEMBL4945349 | O=C(CNCc1ccco1)Nc1ncc(Cc2cc(Cl)cc(Cl)c2)s1 | [O][=C][Branch1][O][C][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring1][=C] | c19cc(Cl)cc(Cl)c1.c16ncc8s1.c17ccco1.O=C3C4.N45.C57.N36.C89 |
CHEMBL4945350 | Cc1cnc(C(=O)N2CC[C@H](OCc3ccccc3)C2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | Cc1cnc7cn1.N14CCC6C1.c18ccccc1.C47=O.O56.C58 |
CHEMBL1367436 | CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCC(OC)OC)cc3)c(=O)c2cc1OCC | [C][C][O][C][=C][C][NH1][C][=Branch1][C][=S][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][O][C][C][=C][Ring1][#C][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C] | c1%11cc2[nH]c(=S)n5c(=O)c2cc1%12.c16ccc%14cc1.C%13C89.C4%14=O.CC7.O7%11.C56.N4%13.O8C.O9C.O%10%12.C%10C |
CHEMBL1368239 | CCCCc1nc2ccccc2c(NC(=O)CN2CCN(C)CC2)c1CCC | [C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C][C][C] | c16nc2ccccc2c5c17.N14CCN(C)CC1.CCCC6.C3(=O)C4.C7CC.N35 |
CHEMBL1368240 | O=C(NC(=O)c1cccc(F)c1)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1 | [O][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17cccc(F)c1.c16ccc%10cc1.c1%10cc8nn19.c19ccccc1.C8(F)(F)F.O=C34.C57=O.N35.N46 |
CHEMBL4945371 | CCCCn1nc(C)nc1Cc1c(C)nc(CC)[nH]c1=O | [C][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring1][C][C][NH1][C][Ring1][=Branch2][=O] | c15c(C)nc4[nH]c1=O.n12nc(C)nc13.CCCC2.C35.C4C |
CHEMBL4945372 | CC(C)c1ncc(CN(C)Cc2ncon2)cn1 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][=C][C][N][Branch1][C][C][C][C][N][=C][O][N][=Ring1][Branch1][C][=N][Ring1][#C] | c15ncc7cn1.c16ncon1.CC5C.N34C.C37.C46 |
CHEMBL4945373 | Cc1ccc(NC(=O)c2ccccc2O[C@@H](C)C(=O)c2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][O] | Cc1ccc6cc1.c17ccccc15.c18ccc(C)cc1.C4(C)C8=O.C37=O.N36.O45 |
CHEMBL1368241 | CCc1ccc2oc(C(=O)Nc3cc(C)ccc3C)cc(=O)c2c1 | [C][C][C][=C][C][=C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c17ccc2oc6cc(=O)c2c1.c15cc(C)ccc1C.C46=O.CC7.N45 |
CHEMBL1368371 | O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1COc2ccccc2O1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | c15ccc(S4(=O)=O)cc1.C17COc2ccccc2O1.c16ccccc1.O=C37.N35.N46 |
CHEMBL1368372 | COc1ccc(-n2c(SCC#N)nc3ccccc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][Branch1][S][C][C][#N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | n16c7nc2ccccc2c1=O.c14ccc6cc1.C5C#N.CO4.S57 |
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