PC-Compounds ::= { { id { id cid 54712872 }, 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 }, element { o, o, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 8, 40, 10, 7, 10, 16, 6, 8, 10, 7, 8, 11, 9, 20, 21, 12, 13, 22, 23, 15, 17, 14, 24, 18, 25, 26, 15, 19, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 40 }, conformers { { x { { 55301, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 89942, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 55301, 10, -4 }, { 37817, 10, -4 }, { 98602, 10, -4 }, { 2, 10, 0 }, { 76607, 10, -4 }, { 68636, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 37773, 10, -4 }, { 93928, 10, -4 }, { 85957, 10, -4 }, { 23284, 10, -4 }, { 49101, 10, -4 }, { 55301, 10, -4 }, { 61501, 10, -4 }, { 44017, 10, -4 }, { 37889, 10, -4 }, { 31618, 10, -4 }, { 95502, 10, -4 }, { 103972, 10, -4 }, { 101703, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 60671, 10, -4 } }, y { { 1845, 10, -3 }, { -1155, 10, -3 }, { -1155, 10, -3 }, { 345, 10, -3 }, { 345, 10, -3 }, { 845, 10, -3 }, { -655, 10, -3 }, { 845, 10, -3 }, { 345, 10, -3 }, { -655, 10, -3 }, { 8797, 10, -4 }, { -11897, 10, -4 }, { 845, 10, -3 }, { -6758, 10, -4 }, { 3658, 10, -4 }, { -2155, 10, -3 }, { 18796, 10, -4 }, { 345, 10, -3 }, { -11792, 10, -4 }, { 132, 10, -2 }, { 132, 10, -2 }, { -1299, 10, -4 }, { -1299, 10, -4 }, { -18096, 10, -4 }, { 132, 10, -2 }, { 132, 10, -2 }, { 6779, 10, -4 }, { -2155, 10, -3 }, { -2775, 10, -3 }, { -2155, 10, -3 }, { 18724, 10, -4 }, { 24996, 10, -4 }, { 18868, 10, -4 }, { -1919, 10, -4 }, { 35, 10, -3 }, { 8819, 10, -4 }, { -6434, 10, -4 }, { -14912, 10, -4 }, { -17149, 10, -4 }, { 2155, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 5, 7, 11, 12, 14 }, aid2 { 7, 10, 8, 10, 7, 8, 11, 12, 15, 14, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 388, 10, 0 } }, { 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 2 }, { 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 3 }, { 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 '00000371E07A30000000000000000000000000000000000000003040 00000000000000810000001E00000800000C0C81980432C0830002008802255250008200002122 00008801086CC8082632C0919184700866C601C8D90798C8F00EC0000240001200008000048000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-butyl-4-hydroxy-1,5,7-trimethyl-quinolin-2-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 "3-butyl-4-hydroxy-1,5,7-trimethyl-2-quinolinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-butyl-4-hydroxy-1,5,7-trimethylquinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-butyl-4-hydroxy-1,5,7-trimethylquinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-butyl-1,5,7-trimethyl-4-oxidanyl-quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-butyl-4-hydroxy-1,5,7-trimethyl-carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H21NO2/c1-5-6-7-12-15(18)14-11(3)8-10(2)9-13(1 4)17(4)16(12)19/h8-9,18H,5-7H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BXZQLXCOUKZZGB-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 { 35, 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 "259.157228913" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H21NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "259.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=C(C2=C(C=C(C=C2N(C1=O)C)C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=C(C2=C(C=C(C=C2N(C1=O)C)C)C)O" }, { 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 { 405, 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 "259.157228913" } }, 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 } } }