PC-Compounds ::= { { id { id cid 66653332 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 10, 18, 11, 27, 31, 27, 7, 8, 12, 23, 48, 49, 9, 11, 10, 13, 10, 14, 15, 16, 32, 17, 33, 34, 35, 36, 19, 20, 17, 37, 38, 21, 39, 40, 22, 41, 24, 42, 25, 26, 23, 27, 24, 43, 28, 44, 29, 45, 30, 46, 30, 47, 50, 51, 52, 53 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, 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, 53 }, conformers { { x { { 49889, 10, -4 }, { 43211, 10, -4 }, { 68994, 10, -4 }, { 85458, 10, -4 }, { 3732, 10, -3 }, { 8903, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 46318, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 76138, 10, -4 }, { 56103, 10, -4 }, { 39639, 10, -4 }, { 75673, 10, -4 }, { 59209, 10, -4 }, { 42746, 10, -4 }, { 52531, 10, -4 }, { 72101, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 80279, 10, -4 }, { 60243, 10, -4 }, { 33572, 10, -4 }, { 65276, 10, -4 }, { 38605, 10, -4 }, { 9317, 10, -3 }, { 90956, 10, -4 }, { 54457, 10, -4 }, { 66208, 10, -4 }, { 74027, 10, -4 }, { 77994, 10, -4 } }, y { { 19615, 10, -4 }, { -22933, 10, -4 }, { -46068, 10, -4 }, { -40687, 10, -4 }, { -2938, 10, -4 }, { -23739, 10, -4 }, { -5985, 10, -4 }, { 7062, 10, -4 }, { 2062, 10, -4 }, { 1011, 10, -3 }, { -1549, 10, -3 }, { -7938, 10, -4 }, { 12062, 10, -4 }, { 2062, 10, -4 }, { -17552, 10, -4 }, { -2938, 10, -4 }, { 7062, 10, -4 }, { 27058, 10, -4 }, { -27058, 10, -4 }, { -1011, 10, -3 }, { 36563, 10, -4 }, { -2912, 10, -3 }, { -21677, 10, -4 }, { -12172, 10, -4 }, { 38625, 10, -4 }, { 44006, 10, -4 }, { -38625, 10, -4 }, { 4813, 10, -3 }, { 53511, 10, -4 }, { 55573, 10, -4 }, { -55573, 10, -4 }, { -14138, 10, -4 }, { 18262, 10, -4 }, { -4138, 10, -4 }, { 2062, 10, -4 }, { 8262, 10, -4 }, { -6038, 10, -4 }, { 10162, 10, -4 }, { 29978, 10, -4 }, { 22179, 10, -4 }, { -31672, 10, -4 }, { -4216, 10, -4 }, { -7557, 10, -4 }, { 3401, 10, -3 }, { 42727, 10, -4 }, { 49409, 10, -4 }, { 58126, 10, -4 }, { -19124, 10, -4 }, { -29632, 10, -4 }, { 61467, 10, -4 }, { -57499, 10, -4 }, { -61467, 10, -4 }, { -53647, 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, 7, 8, 8, 9, 12, 13, 15, 15, 16, 19, 20, 21, 21, 22, 23, 25, 26, 28, 29 }, aid2 { 7, 8, 12, 9, 10, 13, 10, 16, 17, 19, 20, 17, 22, 24, 25, 26, 23, 24, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 635, 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 5 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000C0CE19E063ECEB34C1C00A803B4F74C048288203762 2008D821BD6CD80E26FAC4B5BB8739A8E6D019D8E9C79ACFF0BE08000200000200001000040000 040000000000000000'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 "methyl 2-amino-5-(1-benzyloxy-2-methyl-indolizine-3-carbonyl)benzoate" }, { 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 "2-amino-5-[(2-methyl-1-phenylmethoxy-3-indolizinyl)-oxomet hyl]benzoic acid methyl ester" }, { 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 "methyl 2-amino-5-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoate" }, { 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 "methyl 2-amino-5-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoate" }, { 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 "methyl 2-azanyl-5-(2-methyl-1-phenylmethoxy-indolizin-3-yl)carbonyl-benzoate" }, { 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 "2-amino-5-(1-benzoxy-2-methyl-indolizine-3-carbonyl)benzoi c acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H22N2O4/c1-16-22(23(28)18-11-12-20(26)19(14-18 )25(29)30-2)27-13-7-6-10-21(27)24(16)31-15-17-8-4-3-5-9-17/h3-14H,15,26H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IZBYNBRZJFRLEF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 57, 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 "414.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.5" }, { 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=C1OCC3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)N)C(=O )OC" }, { 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=C1OCC3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)N)C(=O )OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 83, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.15795719" } }, count { heavy-atom 31, 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 } } }