PC-Compounds ::= { { id { id cid 5309717 }, 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, 58, 59 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 20, 24, 21, 27, 22, 28, 23, 29, 20, 11, 16, 36, 9, 10, 14, 31, 11, 32, 33, 13, 34, 35, 12, 13, 15, 17, 18, 16, 19, 20, 22, 37, 21, 38, 39, 40, 41, 23, 23, 25, 42, 43, 26, 44, 45, 30, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 31, 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, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 71962, 10, -4 }, { 11092, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 11092, 10, -3 }, { 90084, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 90084, 10, -4 }, { 9592, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 93191, 10, -4 }, { 10592, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 12092, 10, -3 }, { 12592, 10, -3 }, { 13592, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 14092, 10, -3 }, { 57932, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 9201, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 99084, 10, -4 }, { 95117, 10, -4 }, { 87297, 10, -4 }, { 126746, 10, -4 }, { 119843, 10, -4 }, { 120094, 10, -4 }, { 126997, 10, -4 }, { 141746, 10, -4 }, { 134843, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 135551, 10, -4 }, { 14402, 10, -3 }, { 146289, 10, -4 } }, y { { 3, 10, 0 }, { 134, 10, -3 }, { 5, 10, -1 }, { -25, 10, -1 }, { -15, 10, -1 }, { 1866, 10, -3 }, { 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 }, { -1, 10, 0 }, { 5, 10, -1 }, { 27553, 10, -4 }, { 1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { 134, 10, -3 }, { -7321, 10, -4 }, { -7321, 10, -4 }, { 15, 10, -1 }, { -3, 10, 0 }, { -1, 10, 0 }, { -15981, 10, -4 }, { 81, 10, -2 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { -3941, 10, -4 }, { -131, 10, -2 }, { 112, 10, -2 }, { 25626, 10, -4 }, { 33446, 10, -4 }, { 29479, 10, -4 }, { 346, 10, -3 }, { 7446, 10, -4 }, { -9441, 10, -4 }, { -13426, 10, -4 }, { -52, 10, -2 }, { -1215, 10, -4 }, { 15, 10, -1 }, { 212, 10, -2 }, { 15, 10, -1 }, { -35369, 10, -4 }, { -331, 10, -2 }, { -24631, 10, -4 }, { -4631, 10, -4 }, { -69, 10, -2 }, { -15369, 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 "2021.05.07" }, 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 { 584, 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 9 }, { 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 20009921B6CCD80F277AC4B5BB8731AA65D015DAE9479CFFFDBEA000010800004000C000029000 048000000000000000'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 "butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxyl ate" }, { 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 "3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahyd roindole-2-carboxylic acid butyl 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 "butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxyl ate" }, { 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 "butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxyl ate" }, { 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 "butyl 3-methyl-4-oxidanylidene-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole- 2-carboxylate" }, { 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 "4-keto-3-methyl-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahy droindole-2-carboxylic acid butyl 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/C23H29NO6/c1-6-7-8-30-23(26)21-13(2)20-16(24-21)9 -14(10-17(20)25)15-11-18(27-3)22(29-5)19(12-15)28-4/h11-12,14,24H,6-10H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QQMWNFVGUSUQIP-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.19948764" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC(=O)C1=C(C2=C(N1)CC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC(=O)C1=C(C2=C(N1)CC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)C" }, { 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 "415.19948764" } }, count { heavy-atom 30, 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 } } }