PC-Compounds ::= { { id { id cid 7967041 }, 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, 46, 47, 48, 49 }, element { f, o, o, o, n, c, c, c, c, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30 }, aid2 { 31, 16, 22, 15, 17, 7, 9, 13, 7, 8, 10, 12, 9, 14, 15, 11, 32, 16, 17, 18, 33, 19, 34, 35, 36, 37, 21, 38, 39, 20, 19, 40, 41, 22, 23, 25, 26, 24, 27, 42, 28, 43, 29, 44, 30, 45, 28, 46, 47, 31, 48, 31, 49 }, order { single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { planar { left 10, ltop 6, lbottom 32, right 11, rtop 17, rbottom 16, parity opposite, 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, 46, 47, 48, 49 }, conformers { { x { { 94428, 10, -4 }, { 4666, 10, -3 }, { 98179, 10, -4 }, { 4166, 10, -3 }, { 72373, 10, -4 }, { 68981, 10, -4 }, { 6493, 10, -3 }, { 78868, 10, -4 }, { 8096, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55424, 10, -4 }, { 7031, 10, -3 }, { 85546, 10, -4 }, { 9011, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 53362, 10, -4 }, { 60805, 10, -4 }, { 38, 10, -1 }, { 91189, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 8312, 10, -3 }, { 100339, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 84199, 10, -4 }, { 101418, 10, -4 }, { 93349, 10, -4 }, { 6935, 10, -3 }, { 5081, 10, -3 }, { 74925, 10, -4 }, { 80932, 10, -4 }, { 89687, 10, -4 }, { 90161, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 47469, 10, -4 }, { 59527, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 77447, 10, -4 }, { 105342, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 79196, 10, -4 }, { 107091, 10, -4 } }, y { { 41779, 10, -4 }, { -41432, 10, -4 }, { -3893, 10, -4 }, { -12772, 10, -4 }, { 2984, 10, -4 }, { -12772, 10, -4 }, { -3694, 10, -4 }, { -11741, 10, -4 }, { -2023, 10, -4 }, { -21432, 10, -4 }, { -26432, 10, -4 }, { -587, 10, -4 }, { 1277, 10, -3 }, { -19184, 10, -4 }, { 2013, 10, -4 }, { -36432, 10, -4 }, { -21432, 10, -4 }, { 9198, 10, -4 }, { 15876, 10, -4 }, { -26432, 10, -4 }, { 11954, 10, -4 }, { -36432, 10, -4 }, { -21086, 10, -4 }, { -41779, 10, -4 }, { 1786, 10, -3 }, { 1599, 10, -3 }, { -26224, 10, -4 }, { -3664, 10, -3 }, { 27802, 10, -4 }, { 25931, 10, -4 }, { 31837, 10, -4 }, { -24532, 10, -4 }, { -4728, 10, -4 }, { 1691, 10, -3 }, { -23325, 10, -4 }, { -23799, 10, -4 }, { -15044, 10, -4 }, { -42258, 10, -4 }, { -35356, 10, -4 }, { 11124, 10, -4 }, { 21943, 10, -4 }, { -14886, 10, -4 }, { -47978, 10, -4 }, { 15358, 10, -4 }, { 12328, 10, -4 }, { -23103, 10, -4 }, { -39761, 10, -4 }, { 31463, 10, -4 }, { 28434, 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 { 5, 5, 5, 6, 6, 7, 8, 12, 13, 18, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 29, 30 }, aid2 { 7, 9, 13, 7, 8, 12, 9, 18, 19, 19, 22, 23, 25, 26, 24, 27, 28, 29, 30, 28, 31, 31 } } } } } }, 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 { 728, 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 0 }, { 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 '00000371E07A31000000000000000000000000000001600000003C68 8100000000005891F400001F00000000000C0CE19E0E3EC6B30C1C00A803B47744008288203722 2008D821BE6CD80C26F6C4B5BB863968E4E011C8E98798C9E09E80000000000800000000000000 100000000000000000'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 "(3Z)-3-[[3-(4-fluorobenzoyl)-2-methyl-indolizin-1-yl]methy lene]chroman-4-one" }, { 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 "(3Z)-3-[[3-[(4-fluorophenyl)-oxomethyl]-2-methyl-1-indoliz inyl]methylidene]-3,4-dihydro-2H-1-benzopyran-4-one" }, { 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 "(3Z)-3-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl ]methylidene]chromen-4-one" }, { 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 "(3Z)-3-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methyl idene]chromen-4-one" }, { 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 "(3Z)-3-[[3-(4-fluorophenyl)carbonyl-2-methyl-indolizin-1-y l]methylidene]chromen-4-one" }, { 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 "(3Z)-3-[[3-(4-fluorobenzoyl)-2-methyl-indolizin-1-yl]methy lene]chroman-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H18FNO3/c1-16-21(14-18-15-31-23-8-3-2-6-20(23) 25(18)29)22-7-4-5-13-28(22)24(16)26(30)17-9-11-19(27)12-10-17/h2-14H,15H2,1H3/ b18-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GGORBNPERSZPIL-JXAWBTAJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 61, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.12707160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H18FNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N2C=CC=CC2=C1C=C3COC4=CC=CC=C4C3=O)C(=O)C5=CC=C(C=C5 )F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N2C=CC=CC2=C1/C=C\3/COC4=CC=CC=C4C3=O)C(=O)C5=CC=C(C =C5)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 478, 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 "411.12707160" } }, count { heavy-atom 31, 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 } } }