PC-Compounds ::= { { id { id cid 5307805 }, 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 }, element { 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, 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, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 14, 20, 12, 18, 21, 18, 22, 23, 9, 15, 31, 8, 10, 14, 26, 9, 27, 28, 11, 12, 29, 30, 12, 13, 15, 16, 17, 18, 32, 33, 34, 19, 35, 20, 36, 37, 22, 38, 39, 40, 41, 24, 25, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, 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 7, above 8, top 10, bottom 14, below 26, 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 }, conformers { { x { { 34782, 10, -4 }, { 53147, 10, -4 }, { 92106, 10, -4 }, { 92106, 10, -4 }, { 117106, 10, -4 }, { 7127, 10, -3 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 7127, 10, -3 }, { 35827, 10, -4 }, { 77106, 10, -4 }, { 74376, 10, -4 }, { 26691, 10, -4 }, { 87106, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 102106, 10, -4 }, { 107106, 10, -4 }, { 122106, 10, -4 }, { 132106, 10, -4 }, { 117106, 10, -4 }, { 39118, 10, -4 }, { 49162, 10, -4 }, { 57133, 10, -4 }, { 42366, 10, -4 }, { 38381, 10, -4 }, { 73196, 10, -4 }, { 8027, 10, -3 }, { 76302, 10, -4 }, { 68483, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 107932, 10, -4 }, { 101029, 10, -4 }, { 10128, 10, -3 }, { 108182, 10, -4 }, { 115906, 10, -4 }, { 132106, 10, -4 }, { 138306, 10, -4 }, { 132106, 10, -4 }, { 111736, 10, -4 }, { 114006, 10, -4 }, { 122475, 10, -4 } }, y { { -12625, 10, -4 }, { 2732, 10, -3 }, { -134, 10, -3 }, { 15981, 10, -4 }, { -1, 10, 0 }, { -727, 10, -4 }, { 2321, 10, -4 }, { -2679, 10, -4 }, { 2321, 10, -4 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { 1732, 10, -3 }, { 15368, 10, -4 }, { -2679, 10, -4 }, { 7321, 10, -4 }, { 24873, 10, -4 }, { 1388, 10, -4 }, { 7321, 10, -4 }, { -6044, 10, -4 }, { -14704, 10, -4 }, { -134, 10, -3 }, { -1, 10, 0 }, { -1866, 10, -3 }, { -1866, 10, -3 }, { -2732, 10, -3 }, { 5421, 10, -4 }, { -7429, 10, -4 }, { -7429, 10, -4 }, { 18147, 10, -4 }, { 11244, 10, -4 }, { -662, 10, -3 }, { 22947, 10, -4 }, { 30766, 10, -4 }, { 26799, 10, -4 }, { 7452, 10, -4 }, { -5396, 10, -4 }, { -20368, 10, -4 }, { 781, 10, -4 }, { 4766, 10, -4 }, { -1212, 10, -3 }, { -16106, 10, -4 }, { -1866, 10, -3 }, { -2486, 10, -3 }, { -1866, 10, -3 }, { -1246, 10, -3 }, { -2422, 10, -3 }, { -3269, 10, -3 }, { -3042, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 9, 11, 13, 14, 17, 19 }, aid2 { 14, 20, 9, 15, 14, 11, 13, 15, 17, 19, 20 } } } } } }, 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 { 494, 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 '00000371E07A38000000000000000000000000000001624000003000 0000000000005801E000001E00100000000D1CA19E02328C92C99440A803ACF2CC048288202720 20089921B64CD80F267AC4B5BB8719A8E4D011DAE9C7BFDFF1BE80000000000000008000008000 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 "2-isopropoxyethyl 6-(2-furyl)-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-furanyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-ca rboxylic acid 2-propan-2-yloxyethyl 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-propan-2-yloxyethyl 6-(furan-2-yl)-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-propan-2-yloxyethyl 6-(furan-2-yl)-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-propan-2-yloxyethyl 6-(furan-2-yl)-3-methyl-4-oxidanylidene-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 "6-(2-furyl)-4-keto-3-methyl-1,5,6,7-tetrahydroindole-2-car boxylic acid 2-isopropoxyethyl 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/C19H23NO5/c1-11(2)23-7-8-25-19(22)18-12(3)17-14(2 0-18)9-13(10-15(17)21)16-5-4-6-24-16/h4-6,11,13,20H,7-10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JXZJFTNYVURTJE-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 { 25, 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 "345.15762283" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "345.4" }, { 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=CC=CO3)C(=O)OCCOC(C)C" }, { 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=CC=CO3)C(=O)OCCOC(C)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 { 815, 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 "345.15762283" } }, count { heavy-atom 25, 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 } } }