PC-Compound ::= { id { id cid 224579 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 12, 13, 6, 8, 9, 14, 5, 6, 7, 25, 10, 11, 14, 26, 27, 28, 29, 30, 12, 31, 32, 13, 33, 34, 16, 18, 15, 17, 35, 36, 37, 38, 19, 39, 20, 40, 21, 41, 22, 42, 23, 43, 24, 44, 23, 45, 24, 46, 48, 47 }, order { single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 25, 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 { { 85, 10, -1 }, { 65, 10, -1 }, { 2, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 7, 10, 0 }, { 7, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 8, 10, 0 }, { 8, 10, 0 }, { 3, 10, 0 }, { 4866, 10, -3 }, { 3134, 10, -3 }, { 3134, 10, -3 }, { 4866, 10, -3 }, { 4866, 10, -3 }, { 3134, 10, -3 }, { 3134, 10, -3 }, { 4866, 10, -3 }, { 4, 10, 0 }, { 4, 10, 0 }, { 469, 10, -2 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 60369, 10, -4 }, { 581, 10, -2 }, { 49631, 10, -4 }, { 64174, 10, -4 }, { 71077, 10, -4 }, { 71077, 10, -4 }, { 64174, 10, -4 }, { 78923, 10, -4 }, { 85826, 10, -4 }, { 85826, 10, -4 }, { 78923, 10, -4 }, { 5403, 10, -3 }, { 2597, 10, -3 }, { 2597, 10, -3 }, { 5403, 10, -3 }, { 5403, 10, -3 }, { 2597, 10, -3 }, { 2597, 10, -3 }, { 5403, 10, -3 }, { 4, 10, 0 }, { 4, 10, 0 } }, y { { -866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -866, 10, -3 }, { 866, 10, -3 }, { -1732, 10, -3 }, { 0, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -1732, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 3, 10, 0 }, { -3, 10, 0 }, { 5369, 10, -4 }, { -10781, 10, -4 }, { -14766, 10, -4 }, { 556, 10, -3 }, { 1403, 10, -3 }, { 1176, 10, -3 }, { -19441, 10, -4 }, { -23426, 10, -4 }, { 6106, 10, -4 }, { 2121, 10, -4 }, { -23426, 10, -4 }, { -19441, 10, -4 }, { 2121, 10, -4 }, { 6106, 10, -4 }, { 119, 10, -2 }, { -119, 10, -2 }, { 119, 10, -2 }, { -119, 10, -2 }, { 281, 10, -2 }, { -281, 10, -2 }, { 281, 10, -2 }, { -281, 10, -2 }, { -362, 10, -2 }, { 362, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 10, 10, 11, 11, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 7, 16, 18, 15, 17, 19, 20, 21, 22, 23, 24, 23, 24 } } } } } }, 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 { 404, 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 3 }, { 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 0 }, { 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 5 }, { 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 '00000371E07B20000000000000000000000000000000000000003C6080 000000000000014000001E00000000000F00E19806320083000400900620420000020000200000 0888000800880AA02280911087200020800098880F1080C00F8000000000000000000000000000 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 "3-methyl-4-morpholino-2,2-diphenyl-butanenitrile" }, { 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 "3-methyl-4-(4-morpholinyl)-2,2-diphenylbutanenitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-methyl-4-morpholin-4-yl-2,2-diphenylbutanenitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-methyl-4-morpholin-4-yl-2,2-diphenyl-butanenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-methyl-4-morpholino-2,2-diphenyl-butyronitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H24N2O/c1-18(16-23-12-14-24-15-13-23)21(17-22,19 -8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18H,12-16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LKXCOEFQNUYUQQ-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 { 36, 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 { 320188863, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H24N2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32042806, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(CN1CCOCC1)C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(CN1CCOCC1)C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3" }, { 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 { 363, 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 { 320188863, 10, -6 } } }, count { heavy-atom 24, 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 } }