PC-Compounds ::= { { id { id cid 4274895 }, 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, o, o, n, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28 }, aid2 { 13, 17, 24, 20, 25, 21, 26, 20, 27, 28, 11, 16, 34, 9, 10, 14, 29, 11, 30, 31, 13, 32, 33, 12, 13, 15, 17, 18, 16, 19, 20, 22, 21, 35, 36, 37, 38, 23, 23, 39, 40, 41, 42, 43, 27, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 29, parity any, type tetrahedral } }, 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 { { 54641, 10, -4 }, { 2866, 10, -3 }, { 936, 10, -2 }, { 2866, 10, -3 }, { 936, 10, -2 }, { 1186, 10, -2 }, { 72764, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 72764, 10, -4 }, { 786, 10, -2 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 7587, 10, -3 }, { 886, 10, -2 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 1036, 10, -2 }, { 2, 10, 0 }, { 1086, 10, -2 }, { 1236, 10, -2 }, { 45981, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 7469, 10, -3 }, { 4269, 10, -3 }, { 81763, 10, -4 }, { 77796, 10, -4 }, { 69977, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 109426, 10, -4 }, { 102523, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 102773, 10, -4 }, { 109676, 10, -4 }, { 11823, 10, -3 }, { 1267, 10, -2 }, { 128969, 10, -4 } }, y { { 3, 10, 0 }, { 15, 10, -1 }, { 134, 10, -3 }, { -25, 10, -1 }, { 1866, 10, -3 }, { -7321, 10, -4 }, { 1953, 10, -4 }, { 5, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { -0, 10, 0 }, { 18047, 10, -4 }, { 1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 27553, 10, -4 }, { 1, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 134, 10, -3 }, { -3, 10, 0 }, { -7321, 10, -4 }, { -15981, 10, -4 }, { -12, 10, -2 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { -3941, 10, -4 }, { -131, 10, -2 }, { 25626, 10, -4 }, { 33446, 10, -4 }, { 29479, 10, -4 }, { 31, 10, -2 }, { -131, 10, -2 }, { 25369, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 346, 10, -3 }, { 7446, 10, -4 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 }, { -9441, 10, -4 }, { -13426, 10, -4 }, { -19081, 10, -4 }, { -2135, 10, -3 }, { -12881, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 11, 12, 14, 14, 15, 17, 18, 21, 22 }, aid2 { 11, 16, 14, 12, 15, 17, 18, 16, 22, 21, 23, 23 } } } } } }, 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 { 555, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 8 }, { 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 '00000371E07A38000000000000000000000000000001600000003060 0000000000005801C000001E00100000000D0CA19E02328E92C99400A803A4F24C048288202720 20089921B64CD80F267AC4B5BB8731A864D011DAE947DCDFF3FE81000100000800008200028000 140000000000000000'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 "2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate" }, { 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 "6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroi ndole-2-carboxylic acid 2-methoxyethyl 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 "2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate" }, { 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 "2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate" }, { 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 "2-methoxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxidanylidene-1,5,6,7-tetrahydroindole-2-c arboxylate" }, { 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 "6-(2,5-dimethoxyphenyl)-4-keto-3-methyl-1,5,6,7-tetrahydro indole-2-carboxylic acid 2-methoxyethyl 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/C21H25NO6/c1-12-19-16(22-20(12)21(24)28-8-7-25-2) 9-13(10-17(19)23)15-11-14(26-3)5-6-18(15)27-4/h5-6,11,13,22H,7-10H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OUAHRKCWNAQVFS-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 { 26, 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 "387.16818752" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.4" }, { 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(NC2=C1C(=O)CC(C2)C3=C(C=CC(=C3)OC)OC)C(=O)OCCOC" }, { 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(NC2=C1C(=O)CC(C2)C3=C(C=CC(=C3)OC)OC)C(=O)OCCOC" }, { 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 { 868, 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 "387.16818752" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }