PC-Compound ::= { id { id cid 4118365 }, 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, 60, 61, 62, 63, 64, 65, 66 }, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37 }, aid2 { 12, 13, 15, 49, 18, 28, 20, 29, 27, 32, 8, 10, 12, 9, 11, 38, 13, 15, 14, 39, 40, 16, 17, 13, 18, 41, 42, 19, 20, 43, 21, 44, 45, 46, 23, 24, 22, 22, 47, 48, 25, 50, 26, 51, 27, 52, 27, 53, 54, 55, 56, 30, 31, 33, 57, 34, 58, 36, 59, 60, 35, 61, 35, 62, 63, 37, 64, 65, 66 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 38, parity any, type tetrahedral }, planar { left 9, ltop 8, lbottom 13, right 15, rtop 3, rbottom 19, parity any, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 60607, 10, -4 }, { 82363, 10, -4 }, { 91165, 10, -4 }, { 29511, 10, -4 }, { 54164, 10, -4 }, { 118811, 10, -4 }, { 63395, 10, -4 }, { 71485, 10, -4 }, { 79575, 10, -4 }, { 53884, 10, -4 }, { 71485, 10, -4 }, { 66485, 10, -4 }, { 76485, 10, -4 }, { 46453, 10, -4 }, { 89086, 10, -4 }, { 62824, 10, -4 }, { 80145, 10, -4 }, { 36942, 10, -4 }, { 96517, 10, -4 }, { 62824, 10, -4 }, { 80145, 10, -4 }, { 71485, 10, -4 }, { 106028, 10, -4 }, { 94438, 10, -4 }, { 113459, 10, -4 }, { 101869, 10, -4 }, { 11138, 10, -3 }, { 2, 10, 0 }, { 54164, 10, -4 }, { 45504, 10, -4 }, { 62824, 10, -4 }, { 128322, 10, -4 }, { 45504, 10, -4 }, { 62824, 10, -4 }, { 54164, 10, -4 }, { 135753, 10, -4 }, { 145264, 10, -4 }, { 63911, 10, -4 }, { 48998, 10, -4 }, { 56795, 10, -4 }, { 51338, 10, -4 }, { 43542, 10, -4 }, { 57455, 10, -4 }, { 85514, 10, -4 }, { 32056, 10, -4 }, { 39853, 10, -4 }, { 85514, 10, -4 }, { 71485, 10, -4 }, { 97061, 10, -4 }, { 107317, 10, -4 }, { 88541, 10, -4 }, { 119356, 10, -4 }, { 10058, 10, -3 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 40135, 10, -4 }, { 68194, 10, -4 }, { 125411, 10, -4 }, { 133208, 10, -4 }, { 40135, 10, -4 }, { 68194, 10, -4 }, { 54164, 10, -4 }, { 134464, 10, -4 }, { 146553, 10, -4 }, { 149871, 10, -4 } }, y { { 36902, 10, -4 }, { 36902, 10, -4 }, { 6429, 10, -4 }, { 26503, 10, -4 }, { -16577, 10, -4 }, { 42976, 10, -4 }, { 19301, 10, -4 }, { 13423, 10, -4 }, { 19301, 10, -4 }, { 16211, 10, -4 }, { 3423, 10, -4 }, { 28811, 10, -4 }, { 28811, 10, -4 }, { 22902, 10, -4 }, { 16211, 10, -4 }, { -1577, 10, -4 }, { -1577, 10, -4 }, { 19812, 10, -4 }, { 22902, 10, -4 }, { -11577, 10, -4 }, { -11577, 10, -4 }, { -16577, 10, -4 }, { 19812, 10, -4 }, { 32683, 10, -4 }, { 26503, 10, -4 }, { 39375, 10, -4 }, { 36285, 10, -4 }, { 23413, 10, -4 }, { -26577, 10, -4 }, { -31577, 10, -4 }, { -31577, 10, -4 }, { 39886, 10, -4 }, { -41577, 10, -4 }, { -41577, 10, -4 }, { -46577, 10, -4 }, { 46577, 10, -4 }, { 43487, 10, -4 }, { 9564, 10, -4 }, { 12394, 10, -4 }, { 10736, 10, -4 }, { 26719, 10, -4 }, { 28376, 10, -4 }, { 1523, 10, -4 }, { 1523, 10, -4 }, { 15995, 10, -4 }, { 14338, 10, -4 }, { -14677, 10, -4 }, { -22777, 10, -4 }, { 4513, 10, -4 }, { 13747, 10, -4 }, { 34599, 10, -4 }, { 24587, 10, -4 }, { 45439, 10, -4 }, { 2931, 10, -3 }, { 21497, 10, -4 }, { 17516, 10, -4 }, { -28477, 10, -4 }, { -28477, 10, -4 }, { 34411, 10, -4 }, { 36069, 10, -4 }, { -44677, 10, -4 }, { -44677, 10, -4 }, { -52777, 10, -4 }, { 52642, 10, -4 }, { 37422, 10, -4 }, { 47636, 10, -4 } }, style { annotation { wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 11, 11, 16, 17, 19, 19, 20, 21, 23, 24, 25, 26, 29, 29, 30, 31, 33, 34 }, aid2 { 38, 15, 16, 17, 20, 21, 23, 24, 22, 22, 25, 26, 27, 27, 30, 31, 33, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 811, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A38000000000000000000000000000001600000003060C0 000000000000015000001E00000800000C2CE198063206830006008802A1521000820800202000 0888018E0CC80C263A84B13B867828E6C61188B907BCE8BC8E2000010000000000400002000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(4-allyloxyphenyl)-hydroxy-methylene]-1-(3-methoxypropyl) -5-(3-phenoxyphenyl)pyrrolidine-2,3-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypr opyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypr opyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(3-methoxypropyl)-4-[oxidanyl-(4-prop-2-enoxyphenyl)methyl idene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(4-allyloxyphenyl)-hydroxy-methylene]-1-(3-methoxypropyl) -5-(3-phenoxyphenyl)pyrrolidine-2,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C30H29NO6/c1-3-18-36-23-15-13-21(14-16-23)28(32)26- 27(31(17-8-19-35-2)30(34)29(26)33)22-9-7-12-25(20-22)37-24-10-5-4-6-11-24/h3-7 ,9-16,20,27,32H,1,8,17-19H2,2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YNUSFBBHKBJCKX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 53, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 499199488, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C30H29NO6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 49955436, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COCCCN1C(C(=C(C2=CC=C(C=C2)OCC=C)O)C(=O)C1=O)C3=CC(=CC=C3)OC 4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COCCCN1C(C(=C(C2=CC=C(C=C2)OCC=C)O)C(=O)C1=O)C3=CC(=CC=C3)OC 4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 853, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 499199488, 10, -6 } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }