PC-Compounds ::= { { id { id cid 53383615 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 4, 16, 17, 20, 23, 15, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 16, 40, 41, 42, 17, 43, 18, 19, 44, 20, 45, 21, 22, 46, 23, 47, 48 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 18, ltop 17, lbottom 44, right 19, rtop 45, rbottom 20, parity opposite, type planar } }, 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 { { 110369, 10, -4 }, { 96708, 10, -4 }, { 123735, 10, -4 }, { 113459, 10, -4 }, { 63395, 10, -4 }, { 53884, 10, -4 }, { 70826, 10, -4 }, { 46453, 10, -4 }, { 80337, 10, -4 }, { 36942, 10, -4 }, { 87768, 10, -4 }, { 29511, 10, -4 }, { 97279, 10, -4 }, { 2, 10, 0 }, { 105369, 10, -4 }, { 100369, 10, -4 }, { 105369, 10, -4 }, { 114029, 10, -4 }, { 114029, 10, -4 }, { 122689, 10, -4 }, { 131825, 10, -4 }, { 138516, 10, -4 }, { 133516, 10, -4 }, { 60484, 10, -4 }, { 6828, 10, -3 }, { 56795, 10, -4 }, { 48998, 10, -4 }, { 73737, 10, -4 }, { 6594, 10, -3 }, { 43542, 10, -4 }, { 51338, 10, -4 }, { 77426, 10, -4 }, { 85222, 10, -4 }, { 39853, 10, -4 }, { 32056, 10, -4 }, { 90679, 10, -4 }, { 82882, 10, -4 }, { 266, 10, -2 }, { 34396, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 96724, 10, -4 }, { 119398, 10, -4 }, { 10866, 10, -3 }, { 133114, 10, -4 }, { 144682, 10, -4 }, { 136038, 10, -4 } }, y { { -26259, 10, -4 }, { 4129, 10, -4 }, { 29074, 10, -4 }, { -16749, 10, -4 }, { -23951, 10, -4 }, { -20861, 10, -4 }, { -1726, 10, -3 }, { -27552, 10, -4 }, { -2035, 10, -3 }, { -24462, 10, -4 }, { -13659, 10, -4 }, { -31153, 10, -4 }, { -16749, 10, -4 }, { -28063, 10, -4 }, { -10871, 10, -4 }, { -26259, 10, -4 }, { -871, 10, -4 }, { 4129, 10, -4 }, { 14129, 10, -4 }, { 19129, 10, -4 }, { 15062, 10, -4 }, { 22493, 10, -4 }, { 31153, 10, -4 }, { -29425, 10, -4 }, { -27768, 10, -4 }, { -15387, 10, -4 }, { -17044, 10, -4 }, { -11786, 10, -4 }, { -13443, 10, -4 }, { -33026, 10, -4 }, { -31369, 10, -4 }, { -25824, 10, -4 }, { -24167, 10, -4 }, { -18988, 10, -4 }, { -20645, 10, -4 }, { -8184, 10, -4 }, { -9842, 10, -4 }, { -36628, 10, -4 }, { -3497, 10, -3 }, { -22167, 10, -4 }, { -26147, 10, -4 }, { -3396, 10, -3 }, { -31275, 10, -4 }, { 1029, 10, -4 }, { 17229, 10, -4 }, { 8997, 10, -4 }, { 21845, 10, -4 }, { 36817, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 13, 13, 20, 21, 22 }, aid2 { 4, 16, 20, 23, 15, 15, 16, 21, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 37, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A30000000000000000000000000000001624000000000 0000000000000001E000001E00040000000C0CA19E02328490100440A903AC72C2008208002620 00289821A64CDA0C26BA84B51A8219A0A6C01908E9C79BC8E08E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(2-furyl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(2-furanyl)-1-(4-nonyl-3-isoxazolyl)-2-propen-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(furan-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop- 2-en-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(furan-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1- one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(furan-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1- one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(2-furyl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H25NO3/c1-2-3-4-5-6-7-8-10-16-15-23-20-19(16)1 8(21)13-12-17-11-9-14-22-17/h9,11-15H,2-8,10H2,1H3/b13-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PRSFFAWGKVRCJI-OUKQBFOZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 62, 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 "315.18344366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H25NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC1=CON=C1C(=O)C=CC2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC1=CON=C1C(=O)/C=C/C2=CC=CO2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 562, 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 "315.18344366" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }