PC-Compounds ::= { { id { id cid 68849110 }, 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 }, element { o, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 16, 22, 14, 19, 44, 19, 23, 32, 8, 9, 12, 25, 47, 48, 10, 14, 11, 13, 11, 15, 19, 16, 33, 17, 34, 18, 35, 36, 37, 17, 38, 20, 21, 23, 39, 24, 40, 26, 41, 42, 25, 25, 43, 27, 28, 29, 45, 30, 46, 31, 49, 31, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 86512, 10, -4 }, { 86512, 10, -4 }, { 102976, 10, -4 }, { 118974, 10, -4 }, { 80622, 10, -4 }, { 132331, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 10592, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 102976, 10, -4 }, { 93191, 10, -4 }, { 106082, 10, -4 }, { 109654, 10, -4 }, { 45981, 10, -4 }, { 115867, 10, -4 }, { 119439, 10, -4 }, { 122546, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 112296, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 10592, 10, -3 }, { 11212, 10, -3 }, { 10592, 10, -3 }, { 57932, 10, -4 }, { 101942, 10, -4 }, { 107728, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 12358, 10, -3 }, { 88438, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 136471, 10, -4 }, { 134257, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 107681, 10, -4 }, { 108155, 10, -4 }, { 11691, 10, -3 } }, y { { -1379, 10, -4 }, { -16375, 10, -4 }, { 33616, 10, -4 }, { 28236, 10, -4 }, { -32066, 10, -4 }, { 3621, 10, -4 }, { -1718, 10, -3 }, { 573, 10, -4 }, { 13621, 10, -4 }, { 8621, 10, -4 }, { 16668, 10, -4 }, { -1379, 10, -4 }, { 18621, 10, -4 }, { -8932, 10, -4 }, { 8621, 10, -4 }, { 3621, 10, -4 }, { 13621, 10, -4 }, { -10994, 10, -4 }, { 26173, 10, -4 }, { -20499, 10, -4 }, { -3551, 10, -4 }, { 3621, 10, -4 }, { -22561, 10, -4 }, { -5613, 10, -4 }, { -15118, 10, -4 }, { -1379, 10, -4 }, { 3621, 10, -4 }, { -11379, 10, -4 }, { -1379, 10, -4 }, { -16379, 10, -4 }, { -11379, 10, -4 }, { -3951, 10, -3 }, { -7579, 10, -4 }, { 24821, 10, -4 }, { 2421, 10, -4 }, { 8621, 10, -4 }, { 14821, 10, -4 }, { 16721, 10, -4 }, { -25114, 10, -4 }, { 2342, 10, -4 }, { 837, 10, -3 }, { 837, 10, -3 }, { -998, 10, -4 }, { 3951, 10, -3 }, { 9821, 10, -4 }, { -14479, 10, -4 }, { -12566, 10, -4 }, { -23074, 10, -4 }, { 1721, 10, -4 }, { -22579, 10, -4 }, { -14479, 10, -4 }, { -35369, 10, -4 }, { -44124, 10, -4 }, { -4365, 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 { 6, 6, 6, 8, 9, 9, 10, 12, 13, 16, 18, 18, 20, 21, 23, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 8, 9, 12, 10, 11, 13, 11, 16, 17, 17, 20, 21, 23, 24, 25, 25, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 667, 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 6 }, { 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 2 }, { 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 '00000371E07B38000000000000000000000000000001600000003C60 8000000000005801F400001E00100800000C0CE19E063ECEB34C1E00A803B4F74C048288203762 2008D821BF6CD80E26FAC4B5BB8779A8E6D011D8F9C7BEDFF3BE88000100000010001000020000 002000000000000000'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 "3-(4-amino-3-methoxy-benzoyl)-6-benzyloxy-2-methyl-indoliz ine-1-carboxylic acid" }, { 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-[(4-amino-3-methoxyphenyl)-oxomethyl]-2-methyl-6-phenylm ethoxy-1-indolizinecarboxylic acid" }, { 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 "3-(4-amino-3-methoxybenzoyl)-2-methyl-6-phenylmethoxyindol izine-1-carboxylic acid" }, { 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 "3-(4-amino-3-methoxybenzoyl)-2-methyl-6-phenylmethoxyindol izine-1-carboxylic acid" }, { 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 "3-(4-azanyl-3-methoxy-phenyl)carbonyl-2-methyl-6-phenylmet hoxy-indolizine-1-carboxylic acid" }, { 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-(4-amino-3-methoxy-benzoyl)-6-benzoxy-2-methyl-indolizin e-1-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H22N2O5/c1-15-22(25(29)30)20-11-9-18(32-14-16- 6-4-3-5-7-16)13-27(20)23(15)24(28)17-8-10-19(26)21(12-17)31-2/h3-13H,14,26H2,1 -2H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GUSJUMVUGDFWPM-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 { 48, 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 "430.15287181" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H22N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "430.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N2C=C(C=CC2=C1C(=O)O)OCC3=CC=CC=C3)C(=O)C4=CC(=C(C=C 4)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N2C=C(C=CC2=C1C(=O)O)OCC3=CC=CC=C3)C(=O)C4=CC(=C(C=C 4)N)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 { 103, 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 "430.15287181" } }, 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 } } }