PC-Compounds ::= { { id { id cid 119194 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { br, f, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 19, 20, 8, 9, 14, 11, 12, 13, 14, 20, 36, 37, 11, 13, 10, 15, 12, 17, 26, 27, 16, 20, 28, 18, 29, 21, 22, 19, 30, 19, 31, 23, 24, 32, 25, 33, 25, 34, 35 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 64641, 10, -4 }, { 2, 10, 0 }, { 87955, 10, -4 }, { 58374, 10, -4 }, { 63374, 10, -4 }, { 69517, 10, -4 }, { 9025, 10, -3 }, { 67384, 10, -4 }, { 49365, 10, -4 }, { 47139, 10, -4 }, { 69609, 10, -4 }, { 53374, 10, -4 }, { 74235, 10, -4 }, { 59734, 10, -4 }, { 41839, 10, -4 }, { 49036, 10, -4 }, { 37234, 10, -4 }, { 31862, 10, -4 }, { 29544, 10, -4 }, { 84147, 10, -4 }, { 54669, 10, -4 }, { 39063, 10, -4 }, { 5033, 10, -3 }, { 34725, 10, -4 }, { 40358, 10, -4 }, { 75195, 10, -4 }, { 73475, 10, -4 }, { 5526, 10, -3 }, { 43288, 10, -4 }, { 35925, 10, -4 }, { 27334, 10, -4 }, { 35571, 10, -4 }, { 53822, 10, -4 }, { 28542, 10, -4 }, { 37668, 10, -4 }, { 96396, 10, -4 }, { 87889, 10, -4 } }, y { { 2156, 10, -3 }, { -3601, 10, -4 }, { -9164, 10, -4 }, { -16871, 10, -4 }, { 5035, 10, -4 }, { -28485, 10, -4 }, { -26332, 10, -4 }, { -12532, 10, -4 }, { -12532, 10, -4 }, { -2783, 10, -4 }, { -2783, 10, -4 }, { 5035, 10, -4 }, { -19735, 10, -4 }, { -26719, 10, -4 }, { -19734, 10, -4 }, { 14045, 10, -4 }, { 44, 10, -3 }, { -16741, 10, -4 }, { -6586, 10, -4 }, { -1841, 10, -3 }, { 22307, 10, -4 }, { 14792, 10, -4 }, { 31317, 10, -4 }, { 23802, 10, -4 }, { 32064, 10, -4 }, { -5473, 10, -4 }, { 2064, 10, -4 }, { -31011, 10, -4 }, { -25762, 10, -4 }, { 65, 10, -2 }, { -20975, 10, -4 }, { 967, 10, -3 }, { 3644, 10, -3 }, { 24265, 10, -4 }, { 3765, 10, -3 }, { -2551, 10, -3 }, { -32064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 8, 9, 9, 10, 15, 16, 16, 17, 18, 21, 22, 23, 24 }, aid2 { 8, 14, 13, 14, 13, 10, 15, 17, 18, 21, 22, 19, 19, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 559, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07BA1000010000000000000000000000001600000003060 0000040000000081D000001F0050000001AC08C19E0C35D0974C1000A8032573740082802D3712 A409D801B874F88868FAC0D9B1942188688002C8CB771480C00E00000000000280000000000000 050000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(2-bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiaz epine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(2-bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiaz epine-3-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(2-bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]be nzodiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(2-bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiaz epine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(2-bromophenyl)-8-fluoranyl-4H-imidazo[1,5-a][1,4]benzod iazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(2-bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiaz epine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5 -6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OCJHYHKWUWSHEN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.01785" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H12BrFN4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=C(N=CN2C3=C(C=C(C=C3)F)C(=N1)C4=CC=CC=C4Br)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=C(N=CN2C3=C(C=C(C=C3)F)C(=N1)C4=CC=CC=C4Br)C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 733, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.01785" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }