PC-Compounds ::= { { id { id cid 67946261 }, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, n, n, n, n, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 25, 25, 26, 27 }, aid2 { 10, 6, 9, 31, 14, 19, 22, 22, 23, 26, 27, 7, 10, 28, 8, 11, 9, 13, 29, 30, 12, 15, 32, 17, 18, 16, 33, 20, 21, 16, 34, 35, 20, 36, 21, 37, 23, 24, 38, 39, 25, 26, 27, 40, 41, 42, 43, 44, 45 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 10, below 28, parity any, type tetrahedral } }, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 43211, 10, -4 }, { 52619, 10, -4 }, { 8903, 10, -3 }, { 10503, 10, -3 }, { 104892, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 79244, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 93081, 10, -4 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 964, 10, -2 }, { 103022, 10, -4 }, { 89045, 10, -4 }, { 9532, 10, -3 }, { 108928, 10, -4 }, { 94951, 10, -4 }, { 52908, 10, -4 }, { 44272, 10, -4 }, { 52156, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64427, 10, -4 }, { 5864, 10, -3 }, { 80279, 10, -4 }, { 74492, 10, -4 }, { 82881, 10, -4 }, { 89156, 10, -4 }, { 94651, 10, -4 }, { 101484, 10, -4 }, { 115092, 10, -4 }, { 92449, 10, -4 } }, y { { 3946, 10, -4 }, { -21049, 10, -4 }, { 4752, 10, -4 }, { 3014, 10, -4 }, { 2997, 10, -3 }, { -13002, 10, -4 }, { -16049, 10, -4 }, { -26049, 10, -4 }, { -29096, 10, -4 }, { -3497, 10, -4 }, { -11049, 10, -4 }, { -1434, 10, -4 }, { -31049, 10, -4 }, { 269, 10, -3 }, { -16049, 10, -4 }, { -26049, 10, -4 }, { -8878, 10, -4 }, { 8071, 10, -4 }, { 1383, 10, -3 }, { -6815, 10, -4 }, { 10133, 10, -4 }, { -1919, 10, -4 }, { 1275, 10, -3 }, { 22979, 10, -4 }, { -1186, 10, -3 }, { 2082, 10, -3 }, { 31049, 10, -4 }, { -1204, 10, -3 }, { -34766, 10, -4 }, { -32189, 10, -4 }, { -21049, 10, -4 }, { -4849, 10, -4 }, { -37249, 10, -4 }, { -12949, 10, -4 }, { -29149, 10, -4 }, { -14771, 10, -4 }, { 12685, 10, -4 }, { -1143, 10, -3 }, { 16026, 10, -4 }, { 23649, 10, -4 }, { -11191, 10, -4 }, { -18024, 10, -4 }, { -1253, 10, -3 }, { 20151, 10, -4 }, { 36722, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 11, 12, 12, 13, 14, 14, 15, 17, 18, 19, 19, 23, 24 }, aid2 { 19, 22, 22, 23, 26, 27, 10, 8, 11, 13, 15, 17, 18, 16, 20, 21, 16, 20, 21, 23, 24, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 546, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { 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 "2021.05.07" }, value binary '00000371E07BA000000000000000000000000000000162C000003C60 8000000000005801FC00001E00100000000C2CC19F043FD0B7CC1000A803B677640082802D3512 A009D8A1B874D88868F2C0DDF1942508688002C8C9A71889C09E88000000001000001000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "isoindolin-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phe nyl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dihydro-1H-isoindol-1-yl-[4-(2-methyl-1-imidazo[4,5-c] pyridinyl)phenyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dihydro-1H-isoindol-1-yl-[4-(2-methylimidazo[4, 5-c]pyridin-1-yl)phenyl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dihydro-1H-isoindol-1-yl-[4-(2-methylimidazo[4,5-c]pyr idin-1-yl)phenyl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dihydro-1H-isoindol-1-yl-[4-(2-methylimidazo[4,5-c]pyr idin-1-yl)phenyl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "isoindolin-1-yl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phe nyl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H18N4O/c1-14-25-19-13-23-11-10-20(19)26(14)17- 8-6-15(7-9-17)22(27)21-18-5-3-2-4-16(18)12-24-21/h2-11,13,21,24H,12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IWWLSJCIDCTVPK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.14806121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)C4C5=CC=CC=C5CN4)C=CN=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)C4C5=CC=CC=C5CN4)C=CN=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 598, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.14806121" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }