PC-Compounds ::= { { id { id cid 7947256 }, 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, 50, 51 }, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 25, 12, 21, 28, 31, 6, 7, 10, 9, 11, 8, 12, 9, 13, 14, 15, 32, 16, 33, 17, 34, 35, 36, 18, 37, 16, 38, 39, 19, 20, 21, 40, 23, 41, 24, 42, 22, 26, 27, 25, 43, 25, 44, 28, 45, 29, 46, 30, 30, 47, 48, 49, 50, 51 }, order { single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 9, lbottom 37, right 18, rtop 40, rbottom 21, 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, 50, 51 }, conformers { { x { { 8903, 10, -3 }, { 43211, 10, -4 }, { 56103, 10, -4 }, { 39174, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 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 }, { 43211, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 46318, 10, -4 }, { 39639, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 79244, 10, -4 }, { 42746, 10, -4 }, { 29854, 10, -4 }, { 36067, 10, -4 }, { 23176, 10, -4 }, { 26282, 10, -4 }, { 32496, 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 }, { 37144, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 48812, 10, -4 }, { 27928, 10, -4 }, { 17109, 10, -4 }, { 22142, 10, -4 }, { 3711, 10, -3 }, { 28355, 10, -4 }, { 27881, 10, -4 } }, y { { -4813, 10, -3 }, { -47325, 10, -4 }, { 14234, 10, -4 }, { 46068, 10, -4 }, { -27329, 10, -4 }, { -17329, 10, -4 }, { -30376, 10, -4 }, { -22329, 10, -4 }, { -14282, 10, -4 }, { -32329, 10, -4 }, { -12329, 10, -4 }, { -39882, 10, -4 }, { -22329, 10, -4 }, { -4777, 10, -4 }, { -27329, 10, -4 }, { -17329, 10, -4 }, { -41944, 10, -4 }, { 2666, 10, -4 }, { -51449, 10, -4 }, { -34501, 10, -4 }, { 12172, 10, -4 }, { 19615, 10, -4 }, { -53511, 10, -4 }, { -36563, 10, -4 }, { -46068, 10, -4 }, { 2912, 10, -3 }, { 17552, 10, -4 }, { 36563, 10, -4 }, { 24996, 10, -4 }, { 34501, 10, -4 }, { 53511, 10, -4 }, { -38529, 10, -4 }, { -6129, 10, -4 }, { -28529, 10, -4 }, { -22329, 10, -4 }, { -16129, 10, -4 }, { -3498, 10, -4 }, { -30429, 10, -4 }, { -14229, 10, -4 }, { 1388, 10, -4 }, { -56064, 10, -4 }, { -28608, 10, -4 }, { -59404, 10, -4 }, { -31948, 10, -4 }, { 30398, 10, -4 }, { 11659, 10, -4 }, { 23717, 10, -4 }, { 39115, 10, -4 }, { 57652, 10, -4 }, { 58126, 10, -4 }, { 4937, 10, -3 } }, 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, 10, 11, 15, 17, 17, 19, 20, 22, 22, 23, 24, 26, 27, 28, 29 }, aid2 { 6, 7, 10, 9, 11, 8, 9, 15, 16, 16, 19, 20, 23, 24, 26, 27, 25, 25, 28, 29, 30, 30 } } } } } }, 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 { 672, 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 6 }, { 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 '00000371E07A31000000000000000000000000000001600000003C60 8000000000005801F400001F00000000000C0CC19E0E3EC6B30C1C00A803B47744008288203722 2008D821BE6CD80C26F2C4B5BB84312864C011C8E9879AC9F09E80000100000000000000020000 000000000000000000'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 "(E)-3-[3-(4-fluorobenzoyl)-2-methyl-indolizin-1-yl]-1-(3-m ethoxyphenyl)prop-2-en-1-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 "(E)-3-[3-[(4-fluorophenyl)-oxomethyl]-2-methyl-1-indolizin yl]-1-(3-methoxyphenyl)-2-propen-1-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 "(E)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]- 1-(3-methoxyphenyl)prop-2-en-1-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 "(E)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-1-(3-me thoxyphenyl)prop-2-en-1-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 "(E)-3-[3-(4-fluorophenyl)carbonyl-2-methyl-indolizin-1-yl] -1-(3-methoxyphenyl)prop-2-en-1-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 "(E)-3-[3-(4-fluorobenzoyl)-2-methyl-indolizin-1-yl]-1-(3-m ethoxyphenyl)prop-2-en-1-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/C26H20FNO3/c1-17-22(13-14-24(29)19-6-5-7-21(16-19 )31-2)23-8-3-4-15-28(23)25(17)26(30)18-9-11-20(27)12-10-18/h3-16H,1-2H3/b14-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SBNGVFAENXNZMU-BUHFOSPRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 64, 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 "413.14272166" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H20FNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.4" }, { 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=CC(=O)C3=CC(=CC=C3)OC)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 "2021.05.07" }, value sval "CC1=C(N2C=CC=CC2=C1/C=C/C(=O)C3=CC(=CC=C3)OC)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 "2021.05.07" }, 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 "413.14272166" } }, 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 } } }