PC-Compounds ::= { { id { id cid 60059966 }, 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, 53, 54, 55, 56, 57 }, element { o, 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, c, h, h, 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, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32 }, aid2 { 15, 19, 14, 18, 26, 18, 7, 8, 12, 7, 9, 10, 14, 10, 13, 11, 33, 34, 35, 18, 36, 37, 16, 38, 15, 39, 17, 16, 40, 20, 21, 22, 41, 42, 23, 43, 24, 44, 27, 28, 25, 45, 25, 46, 47, 31, 48, 49, 29, 50, 30, 51, 32, 52, 32, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, 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, 53, 54, 55, 56, 57 }, conformers { { x { { 54641, 10, -4 }, { 86512, 10, -4 }, { 12592, 10, -3 }, { 12592, 10, -3 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 10592, 10, -3 }, { 90084, 10, -4 }, { 11092, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 102976, 10, -4 }, { 12092, 10, -3 }, { 45981, 10, -4 }, { 106082, 10, -4 }, { 109654, 10, -4 }, { 3732, 10, -3 }, { 115867, 10, -4 }, { 119439, 10, -4 }, { 122546, 10, -4 }, { 13592, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 14092, 10, -3 }, { 2, 10, 0 }, { 104843, 10, -4 }, { 111746, 10, -4 }, { 9201, 10, -3 }, { 111997, 10, -4 }, { 105094, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 101942, 10, -4 }, { 107728, 10, -4 }, { 117793, 10, -4 }, { 12358, 10, -3 }, { 128613, 10, -4 }, { 134843, 10, -4 }, { 141746, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 146289, 10, -4 }, { 14402, 10, -3 }, { 135551, 10, -4 }, { 14631, 10, -4 } }, y { { 12601, 10, -4 }, { -22395, 10, -4 }, { 19921, 10, -4 }, { 2601, 10, -4 }, { -2399, 10, -4 }, { 2601, 10, -4 }, { -5447, 10, -4 }, { 7601, 10, -4 }, { 2601, 10, -4 }, { 10648, 10, -4 }, { 11261, 10, -4 }, { -7399, 10, -4 }, { 12601, 10, -4 }, { -14952, 10, -4 }, { 7601, 10, -4 }, { -2399, 10, -4 }, { -17014, 10, -4 }, { 11261, 10, -4 }, { 7601, 10, -4 }, { -26519, 10, -4 }, { -9571, 10, -4 }, { 12601, 10, -4 }, { -28581, 10, -4 }, { -11633, 10, -4 }, { -21138, 10, -4 }, { 19921, 10, -4 }, { 22601, 10, -4 }, { 7601, 10, -4 }, { 27601, 10, -4 }, { 12601, 10, -4 }, { 28581, 10, -4 }, { 22601, 10, -4 }, { -3505, 10, -4 }, { 48, 10, -3 }, { 16541, 10, -4 }, { 17367, 10, -4 }, { 13382, 10, -4 }, { -13599, 10, -4 }, { 18801, 10, -4 }, { -5499, 10, -4 }, { 2851, 10, -4 }, { 2851, 10, -4 }, { -31134, 10, -4 }, { -3678, 10, -4 }, { -34475, 10, -4 }, { -7019, 10, -4 }, { -22417, 10, -4 }, { 13815, 10, -4 }, { 17801, 10, -4 }, { 25701, 10, -4 }, { 1401, 10, -4 }, { 33801, 10, -4 }, { 9501, 10, -4 }, { 25481, 10, -4 }, { 33951, 10, -4 }, { 31681, 10, -4 }, { 25701, 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, 8, 8, 12, 13, 15, 17, 17, 20, 21, 22, 22, 23, 24, 27, 28, 29, 30 }, aid2 { 7, 8, 12, 7, 10, 10, 13, 16, 15, 16, 20, 21, 23, 24, 27, 28, 25, 25, 29, 30, 32, 32 } } } } } }, 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 { 611, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 10 }, { 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 '00000371E07A38000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C008288203722 2008D821BE6CD80C26F2C4B5BB863928E6C019C8E98798D9F39E00000000000000000000000000 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 "ethyl 3-(3-benzoyl-7-benzyloxy-indolizin-2-yl)propanoate" }, { 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 "3-(3-benzoyl-7-phenylmethoxy-2-indolizinyl)propanoic acid ethyl ester" }, { 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 "ethyl 3-(3-benzoyl-7-phenylmethoxyindolizin-2-yl)propanoate" }, { 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 "ethyl 3-(3-benzoyl-7-phenylmethoxyindolizin-2-yl)propanoate" }, { 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 "ethyl 3-[3-(phenylcarbonyl)-7-phenylmethoxy-indolizin-2-yl]propanoate" }, { 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 "3-(7-benzoxy-3-benzoyl-indolizin-2-yl)propionic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H25NO4/c1-2-31-25(29)14-13-22-17-23-18-24(32-1 9-20-9-5-3-6-10-20)15-16-28(23)26(22)27(30)21-11-7-4-8-12-21/h3-12,15-18H,2,13 -14,19H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KLQCUYKNIYZQCM-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 { 61, 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 "427.17835828" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H25NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)CCC1=C(N2C=CC(=CC2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC= C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)CCC1=C(N2C=CC(=CC2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC= C4" }, { 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 { 57, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.17835828" } }, count { heavy-atom 32, 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 } } }