PC-Compounds ::= { { id { id cid 9662652 }, 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 { f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 23, 13, 7, 8, 11, 5, 15, 24, 41, 24, 27, 9, 13, 10, 12, 10, 14, 15, 16, 29, 17, 30, 18, 31, 32, 33, 34, 17, 35, 36, 19, 20, 21, 37, 22, 38, 23, 39, 23, 40, 25, 26, 42, 28, 43, 28, 44, 45 }, order { single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 15, rtop 10, rbottom 34, parity same, type planar } }, 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 { { 8903, 10, -3 }, { 43211, 10, -4 }, { 3732, 10, -3 }, { 43211, 10, -4 }, { 46318, 10, -4 }, { 29854, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 59674, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 79244, 10, -4 }, { 39639, 10, -4 }, { 42746, 10, -4 }, { 36067, 10, -4 }, { 23176, 10, -4 }, { 26282, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 55956, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 52384, 10, -4 }, { 48812, 10, -4 }, { 37993, 10, -4 }, { 17109, 10, -4 }, { 22142, 10, -4 } }, y { { -39656, 10, -4 }, { -3885, 10, -3 }, { -18855, 10, -4 }, { 11141, 10, -4 }, { 20646, 10, -4 }, { 26027, 10, -4 }, { -21902, 10, -4 }, { -8855, 10, -4 }, { -13855, 10, -4 }, { -5808, 10, -4 }, { -23855, 10, -4 }, { -3855, 10, -4 }, { -31408, 10, -4 }, { -13855, 10, -4 }, { 3698, 10, -4 }, { -18855, 10, -4 }, { -8855, 10, -4 }, { -3347, 10, -3 }, { -42975, 10, -4 }, { -26027, 10, -4 }, { -45037, 10, -4 }, { -28089, 10, -4 }, { -37594, 10, -4 }, { 28089, 10, -4 }, { 37594, 10, -4 }, { 45037, 10, -4 }, { 3347, 10, -3 }, { 42975, 10, -4 }, { -30055, 10, -4 }, { 2345, 10, -4 }, { -20055, 10, -4 }, { -13855, 10, -4 }, { -7655, 10, -4 }, { 4976, 10, -4 }, { -21955, 10, -4 }, { -5755, 10, -4 }, { -47589, 10, -4 }, { -20133, 10, -4 }, { -5093, 10, -3 }, { -23474, 10, -4 }, { 21924, 10, -4 }, { 38873, 10, -4 }, { 5093, 10, -3 }, { 32191, 10, -4 }, { 47589, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 6, 6, 7, 8, 8, 9, 11, 12, 16, 18, 18, 19, 20, 21, 22, 24, 25, 26, 27 }, aid2 { 7, 8, 11, 24, 27, 9, 10, 12, 10, 16, 17, 17, 19, 20, 21, 22, 23, 23, 25, 26, 28, 28 } } } } } }, 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 { 563, 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 5 }, { 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 5 }, { 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 '00000371E07BA1000000000000000000000000000001600000003C58 8000000000005801FC00001F00180000000C0CC19E0C3FF0B36E1800A803B67764009284293702 201CD821B864D88820F2C095B1842108609802C8C9A71889C09E80000000000000000000000000 000000000000000000'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 "(4-fluorophenyl)-[2-methyl-1-[(E)-(2-pyridylhydrazono)meth yl]indolizin-3-yl]methanone" }, { 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 "(4-fluorophenyl)-[2-methyl-1-[(E)-(2-pyridinylhydrazinylid ene)methyl]-3-indolizinyl]methanone" }, { 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 "(4-fluorophenyl)-[2-methyl-1-[(E)-(pyridin-2-ylhydr azinylidene)methyl]indolizin-3-yl]methanone" }, { 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 "(4-fluorophenyl)-[2-methyl-1-[(E)-(pyridin-2-ylhydrazinyli dene)methyl]indolizin-3-yl]methanone" }, { 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 "(4-fluorophenyl)-[2-methyl-1-[(E)-(pyridin-2-ylhydrazinyli dene)methyl]indolizin-3-yl]methanone" }, { 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 "(4-fluorophenyl)-[2-methyl-1-[(E)-(2-pyridylhydrazono)meth yl]indolizin-3-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H17FN4O/c1-15-18(14-25-26-20-7-2-4-12-24-20)19 -6-3-5-13-27(19)21(15)22(28)16-8-10-17(23)11-9-16/h2-14H,1H3,(H,24,26)/b25-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SHCZBHXYUXEUQJ-AFUMVMLFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 55, 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 "372.13863934" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H17FN4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N2C=CC=CC2=C1C=NNC3=CC=CC=N3)C(=O)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N2C=CC=CC2=C1/C=N/NC3=CC=CC=N3)C(=O)C4=CC=C(C=C4)F" }, { 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 { 588, 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 "372.13863934" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }