PC-Compounds ::= { { id { id cid 7947157 }, 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, 28, 29, 29, 31, 31, 31 }, aid2 { 25, 12, 21, 30, 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, 47, 30, 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 { { 89426, 10, -4 }, { 43607, 10, -4 }, { 56499, 10, -4 }, { 2, 10, 0 }, { 37717, 10, -4 }, { 37717, 10, -4 }, { 47179, 10, -4 }, { 53015, 10, -4 }, { 47179, 10, -4 }, { 29056, 10, -4 }, { 29056, 10, -4 }, { 50286, 10, -4 }, { 63015, 10, -4 }, { 50286, 10, -4 }, { 20396, 10, -4 }, { 20396, 10, -4 }, { 60071, 10, -4 }, { 43607, 10, -4 }, { 63177, 10, -4 }, { 66749, 10, -4 }, { 46714, 10, -4 }, { 40035, 10, -4 }, { 72962, 10, -4 }, { 76534, 10, -4 }, { 79641, 10, -4 }, { 3025, 10, -3 }, { 43142, 10, -4 }, { 23572, 10, -4 }, { 36464, 10, -4 }, { 26678, 10, -4 }, { 23107, 10, -4 }, { 29056, 10, -4 }, { 29056, 10, -4 }, { 63015, 10, -4 }, { 69215, 10, -4 }, { 63015, 10, -4 }, { 56352, 10, -4 }, { 15027, 10, -4 }, { 15027, 10, -4 }, { 3754, 10, -3 }, { 59037, 10, -4 }, { 64823, 10, -4 }, { 74888, 10, -4 }, { 80675, 10, -4 }, { 28324, 10, -4 }, { 49209, 10, -4 }, { 17505, 10, -4 }, { 3839, 10, -3 }, { 29, 10, -1 }, { 25033, 10, -4 }, { 17213, 10, -4 } }, y { { -47099, 10, -4 }, { -46293, 10, -4 }, { 15265, 10, -4 }, { 42975, 10, -4 }, { -26298, 10, -4 }, { -16298, 10, -4 }, { -29345, 10, -4 }, { -21298, 10, -4 }, { -13251, 10, -4 }, { -31298, 10, -4 }, { -11298, 10, -4 }, { -3885, 10, -3 }, { -21298, 10, -4 }, { -3745, 10, -4 }, { -26298, 10, -4 }, { -16298, 10, -4 }, { -40913, 10, -4 }, { 3698, 10, -4 }, { -50418, 10, -4 }, { -3347, 10, -3 }, { 13203, 10, -4 }, { 20646, 10, -4 }, { -5248, 10, -3 }, { -35532, 10, -4 }, { -45037, 10, -4 }, { 18584, 10, -4 }, { 30151, 10, -4 }, { 26027, 10, -4 }, { 37594, 10, -4 }, { 35532, 10, -4 }, { 5248, 10, -3 }, { -37498, 10, -4 }, { -5098, 10, -4 }, { -27498, 10, -4 }, { -21298, 10, -4 }, { -15098, 10, -4 }, { -2467, 10, -4 }, { -29398, 10, -4 }, { -13198, 10, -4 }, { 2419, 10, -4 }, { -55033, 10, -4 }, { -27576, 10, -4 }, { -58373, 10, -4 }, { -30917, 10, -4 }, { 1269, 10, -3 }, { 3143, 10, -3 }, { 24748, 10, -4 }, { 43487, 10, -4 }, { 50554, 10, -4 }, { 58373, 10, -4 }, { 54406, 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, 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 { 664, 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 2008D821BE6CD80C26F2C4B5BB84312864C011C8E98798CDC0DEA0000000000000004000000000 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-(4-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-(4-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-(4-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-(4-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-(4-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-(4-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(14-15-24(29)18-8-12-21(31-2)1 3-9-18)23-5-3-4-16-28(23)25(17)26(30)19-6-10-20(27)11-7-19/h3-16H,1-2H3/b15-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NDVGPFXWNJRODL-CCEZHUSRSA-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=C(C=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=C(C=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 } } }