PC-Compounds ::= { { id { id cid 3239254 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25 }, aid2 { 13, 19, 20, 22, 17, 25, 12, 22, 9, 16, 34, 8, 10, 17, 26, 9, 27, 28, 11, 12, 29, 30, 12, 14, 15, 20, 31, 16, 21, 18, 32, 33, 22, 23, 19, 35, 36, 37, 38, 39, 40, 41, 42, 43, 24, 44, 25, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 17, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 15, bottom 20, 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 }, conformers { { x { { 103038, 10, -4 }, { 92106, 10, -4 }, { 34782, 10, -4 }, { 53147, 10, -4 }, { 92106, 10, -4 }, { 7127, 10, -3 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 107106, 10, -4 }, { 7127, 10, -3 }, { 117051, 10, -4 }, { 77106, 10, -4 }, { 35827, 10, -4 }, { 11913, 10, -3 }, { 11047, 10, -3 }, { 102106, 10, -4 }, { 74376, 10, -4 }, { 87106, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 39118, 10, -4 }, { 49162, 10, -4 }, { 57133, 10, -4 }, { 42366, 10, -4 }, { 38381, 10, -4 }, { 100914, 10, -4 }, { 123217, 10, -4 }, { 117051, 10, -4 }, { 73196, 10, -4 }, { 121652, 10, -4 }, { 125027, 10, -4 }, { 105862, 10, -4 }, { 114114, 10, -4 }, { 107932, 10, -4 }, { 101029, 10, -4 }, { 8027, 10, -3 }, { 76302, 10, -4 }, { 68483, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { -19882, 10, -4 }, { -2087, 10, -4 }, { -13372, 10, -4 }, { 26574, 10, -4 }, { 15234, 10, -4 }, { -1474, 10, -4 }, { 1574, 10, -4 }, { -3426, 10, -4 }, { 1574, 10, -4 }, { 11574, 10, -4 }, { 11574, 10, -4 }, { 16574, 10, -4 }, { -10747, 10, -4 }, { 14621, 10, -4 }, { -11792, 10, -4 }, { 6574, 10, -4 }, { -3426, 10, -4 }, { -21574, 10, -4 }, { -26574, 10, -4 }, { -2087, 10, -4 }, { 24126, 10, -4 }, { 6574, 10, -4 }, { 641, 10, -4 }, { -679, 10, -3 }, { -15451, 10, -4 }, { 4674, 10, -4 }, { -8176, 10, -4 }, { -8176, 10, -4 }, { 174, 10, -2 }, { 10497, 10, -4 }, { -11071, 10, -4 }, { -11144, 10, -4 }, { -5592, 10, -4 }, { -7367, 10, -4 }, { -27238, 10, -4 }, { -19658, 10, -4 }, { -30722, 10, -4 }, { -3159, 10, -3 }, { 34, 10, -4 }, { 4019, 10, -4 }, { 222, 10, -2 }, { 30019, 10, -4 }, { 26052, 10, -4 }, { 6706, 10, -4 }, { -6142, 10, -4 }, { -21115, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 9, 11, 13, 14, 17, 23, 24 }, aid2 { 17, 25, 9, 16, 17, 11, 14, 20, 16, 23, 24, 25 } } } } } }, 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 { 524, 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 5 }, { 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 '00000371E07A38000000000000000000000000000001624480003000 0000000000005801E000001E00100000000D1CA19E02328C92C99440A803ACF2CC048288202720 20089921B64CD80F267AC4B5BB8719A8E4D011DAE9C7BFFFF9BE80000000000000008000008000 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 "tetrahydrofuran-2-ylmethyl 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-oxolanylmethyl 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 "oxolan-2-ylmethyl 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 "oxolan-2-ylmethyl 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 "oxolan-2-ylmethyl 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 tetrahydrofurfuryl 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/C19H21NO5/c1-11-17-14(8-12(9-15(17)21)16-5-3-7-24 -16)20-18(11)19(22)25-10-13-4-2-6-23-13/h3,5,7,12-13,20H,2,4,6,8-10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZHDLUAUXYMUFKZ-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 { 23, 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 "343.14197277" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.4" }, { 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)OCC4CCCO4" }, { 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)OCC4CCCO4" }, { 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 "343.14197277" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }