PC-Compounds ::= { { id { id cid 659170 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 5, 9, 16, 10, 16, 33, 19, 6, 12, 13, 7, 20, 21, 8, 15, 9, 10, 22, 23, 11, 14, 24, 25, 26, 27, 28, 29, 30, 31, 17, 18, 32, 16, 19, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, triple, single, single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 63981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63981, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 73981, 10, -4 }, { 68947, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 58856, 10, -4 }, { 50874, 10, -4 }, { 50874, 10, -4 }, { 58856, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 74005, 10, -4 }, { 80181, 10, -4 }, { 73957, 10, -4 }, { 74329, 10, -4 }, { 72027, 10, -4 }, { 63566, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -2708, 10, -4 }, { 125, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { 7708, 10, -4 }, { 12847, 10, -4 }, { 75, 10, -2 }, { -25, 10, -2 }, { -7847, 10, -4 }, { -75, 10, -2 }, { -175, 10, -2 }, { 7747, 10, -4 }, { 16388, 10, -4 }, { -225, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { 17637, 10, -4 }, { 17544, 10, -4 }, { -12544, 10, -4 }, { -12637, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { 1547, 10, -4 }, { 7771, 10, -4 }, { 13947, 10, -4 }, { 13308, 10, -4 }, { 21769, 10, -4 }, { 19467, 10, -4 }, { -163, 10, -2 }, { -56, 10, -2 }, { -325, 10, -2 }, { -387, 10, -2 }, { -325, 10, -2 }, { -12131, 10, -4 }, { -144, 10, -2 }, { -22869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 8, 15 }, aid2 { 10, 16, 8, 15, 10, 16 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 53, 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 3 }, { 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 1 }, { 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 2 }, { 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 '00000371E07330000000000000000000000000000000000000002440 00000000000000800000001E00100000000D4CA18002020002C00400980605505000A000002000 0000080100004808840200A00006100004D40088A1038040100C00000000000000000000000000 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 "8-isobutyl-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c] pyridine-5-carbonitrile" }, { 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 "3,3-dimethyl-8-(2-methylpropyl)-6-oxo-4,7-dihydro-1H-pyran o[3,4-c]pyridine-5-carbonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,3-dimethyl-8-(2-methylpropyl)-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,3-dimethyl-8-(2-methylpropyl)-6-oxo-4,7-dihydro-1H-pyran o[3,4-c]pyridine-5-carbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,3-dimethyl-8-(2-methylpropyl)-6-oxidanylidene-4,7-dihydr o-1H-pyrano[3,4-c]pyridine-5-carbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-isobutyl-6-keto-3,3-dimethyl-4,7-dihydro-1H-pyrano[3,4-c ]pyridine-5-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H20N2O2/c1-9(2)5-13-12-8-19-15(3,4)6-10(12)11( 7-16)14(18)17-13/h9H,5-6,8H2,1-4H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AMNKJAAWVGWZAB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 11, 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 "260.152477885" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H20N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "260.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC1=C2COC(CC2=C(C(=O)N1)C#N)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC1=C2COC(CC2=C(C(=O)N1)C#N)(C)C" }, { 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 { 621, 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 "260.152477885" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }