PC-Compounds ::= { { id { id cid 10810131 }, 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, 52 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 17, 12, 21, 29, 6, 7, 11, 6, 8, 9, 12, 8, 10, 30, 15, 31, 32, 13, 14, 33, 16, 14, 34, 35, 36, 37, 38, 18, 19, 20, 39, 40, 21, 41, 22, 42, 24, 25, 23, 23, 43, 44, 26, 45, 27, 46, 28, 47, 28, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, 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, 52 }, conformers { { x { { 3732, 10, -3 }, { 51871, 10, -4 }, { 84333, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 76279, 10, -4 }, { 68335, 10, -4 }, { 2866, 10, -3 }, { 71441, 10, -4 }, { 75013, 10, -4 }, { 2866, 10, -3 }, { 81226, 10, -4 }, { 84798, 10, -4 }, { 87905, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 94118, 10, -4 }, { 57369, 10, -4 }, { 70202, 10, -4 }, { 77105, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 81648, 10, -4 }, { 79379, 10, -4 }, { 7091, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 67301, 10, -4 }, { 73087, 10, -4 }, { 88939, 10, -4 }, { 93972, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 9284, 10, -3 }, { 100185, 10, -4 }, { 95397, 10, -4 } }, y { { 13875, 10, -4 }, { -31121, 10, -4 }, { -46813, 10, -4 }, { -11125, 10, -4 }, { -6125, 10, -4 }, { -14173, 10, -4 }, { -1125, 10, -4 }, { 1922, 10, -4 }, { -6125, 10, -4 }, { 3875, 10, -4 }, { -16125, 10, -4 }, { -23678, 10, -4 }, { -1125, 10, -4 }, { -11125, 10, -4 }, { 2535, 10, -4 }, { -2574, 10, -3 }, { 18875, 10, -4 }, { -35245, 10, -4 }, { -18297, 10, -4 }, { 28875, 10, -4 }, { -37307, 10, -4 }, { -20359, 10, -4 }, { -29864, 10, -4 }, { 33875, 10, -4 }, { 33875, 10, -4 }, { 43875, 10, -4 }, { 43875, 10, -4 }, { 48875, 10, -4 }, { -48875, 10, -4 }, { 7815, 10, -4 }, { -12231, 10, -4 }, { -8246, 10, -4 }, { -22325, 10, -4 }, { 1975, 10, -4 }, { -14225, 10, -4 }, { -565, 10, -4 }, { 7904, 10, -4 }, { 5635, 10, -4 }, { 19951, 10, -4 }, { 13049, 10, -4 }, { -3986, 10, -3 }, { -12404, 10, -4 }, { -15744, 10, -4 }, { -31143, 10, -4 }, { 30775, 10, -4 }, { 30775, 10, -4 }, { 46975, 10, -4 }, { 46975, 10, -4 }, { 55075, 10, -4 }, { -54942, 10, -4 }, { -50153, 10, -4 }, { -42808, 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 { 4, 4, 4, 5, 5, 7, 7, 10, 11, 13, 16, 16, 18, 19, 20, 20, 21, 22, 24, 25, 26, 27 }, aid2 { 6, 7, 11, 6, 8, 8, 10, 13, 14, 14, 18, 19, 21, 22, 24, 25, 23, 23, 26, 27, 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 { 532, 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 3 }, { 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 0 }, { 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 7 }, { 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 '00000371E07A30000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000C0CE19E063EC6B30C1C00A803B47744048288203762 2008D821BF6CD80E26F2C4B5BB873928E4C011D8E987BAD9F39E00000100000000000000020000 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 "(8-benzyloxy-2-ethyl-indolizin-3-yl)-(3-methoxyphenyl)meth anone" }, { 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 "(2-ethyl-8-phenylmethoxy-3-indolizinyl)-(3-methoxyphenyl)m ethanone" }, { 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 "(2-ethyl-8-phenylmethoxyindolizin-3-yl)-(3-methoxyphenyl)m ethanone" }, { 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 "(2-ethyl-8-phenylmethoxyindolizin-3-yl)-(3-methoxyphenyl)m ethanone" }, { 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 "(2-ethyl-8-phenylmethoxy-indolizin-3-yl)-(3-methoxyphenyl) 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 "(8-benzoxy-2-ethyl-indolizin-3-yl)-(3-methoxyphenyl)methan one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H23NO3/c1-3-19-16-22-23(29-17-18-9-5-4-6-10-18 )13-8-14-26(22)24(19)25(27)20-11-7-12-21(15-20)28-2/h4-16H,3,17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HJSFFSPSSGRPEA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 64, 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 "385.16779360" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H23NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC(=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC(=CC=C4)OC" }, { 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 { 399, 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 "385.16779360" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }