PC-Compounds ::= { { id { id cid 58939763 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 17, 48, 21, 5, 6, 7, 13, 21, 38, 8, 23, 24, 9, 25, 26, 12, 14, 10, 27, 28, 11, 29, 30, 18, 31, 32, 19, 33, 34, 13, 35, 15, 16, 36, 16, 17, 37, 20, 39, 40, 41, 42, 43, 44, 21, 22, 45, 46, 47 }, order { single, single, double, single, single, 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, single, double, double, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 89942, 10, -4 }, { 107263, 10, -4 }, { 54641, 10, -4 }, { 89942, 10, -4 }, { 45961, 10, -4 }, { 54679, 10, -4 }, { 63282, 10, -4 }, { 3732, 10, -3 }, { 46038, 10, -4 }, { 28641, 10, -4 }, { 46077, 10, -4 }, { 72342, 10, -4 }, { 81282, 10, -4 }, { 63282, 10, -4 }, { 81282, 10, -4 }, { 72342, 10, -4 }, { 89942, 10, -4 }, { 2, 10, 0 }, { 37436, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 49928, 10, -4 }, { 41958, 10, -4 }, { 56822, 10, -4 }, { 60781, 10, -4 }, { 33353, 10, -4 }, { 41324, 10, -4 }, { 43895, 10, -4 }, { 39937, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 4822, 10, -3 }, { 52178, 10, -4 }, { 72414, 10, -4 }, { 57924, 10, -4 }, { 72414, 10, -4 }, { 89942, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 34315, 10, -4 }, { 32079, 10, -4 }, { 40557, 10, -4 }, { 110363, 10, -4 }, { 112632, 10, -4 }, { 104163, 10, -4 }, { 95311, 10, -4 } }, y { { 28604, 10, -4 }, { -1396, 10, -4 }, { -1637, 10, -4 }, { -1396, 10, -4 }, { 3329, 10, -4 }, { -11637, 10, -4 }, { 3396, 10, -4 }, { -1704, 10, -4 }, { -16671, 10, -4 }, { 3262, 10, -4 }, { -26671, 10, -4 }, { -1743, 10, -4 }, { 3604, 10, -4 }, { 13812, 10, -4 }, { 13604, 10, -4 }, { 18951, 10, -4 }, { 18604, 10, -4 }, { -1771, 10, -4 }, { -31704, 10, -4 }, { 13604, 10, -4 }, { 3604, 10, -4 }, { 18604, 10, -4 }, { 8094, 10, -4 }, { 8063, 10, -4 }, { -17455, 10, -4 }, { -10537, 10, -4 }, { -6469, 10, -4 }, { -6438, 10, -4 }, { -10853, 10, -4 }, { -17771, 10, -4 }, { 8027, 10, -4 }, { 7996, 10, -4 }, { -32489, 10, -4 }, { -2557, 10, -3 }, { -7942, 10, -4 }, { 16933, 10, -4 }, { 2515, 10, -3 }, { -7596, 10, -4 }, { 3586, 10, -4 }, { -4892, 10, -4 }, { -7128, 10, -4 }, { -26347, 10, -4 }, { -34825, 10, -4 }, { -37061, 10, -4 }, { 13235, 10, -4 }, { 21704, 10, -4 }, { 23973, 10, -4 }, { 31704, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 12, 13, 14, 15, 15, 17, 20 }, aid2 { 13, 21, 12, 14, 13, 15, 16, 16, 17, 20, 21 } } } } } }, 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 { 411, 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 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 2 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000000000000003040 00000000000000810000001E00100800000C0CC1980432C083C002008802255250008200002122 00088801086CC8082622C0D1D184700866D401C8D90790D0230E08000000040200001000000008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(dibutylamino)-4-hydroxy-3-methyl-1H-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 "7-(dibutylamino)-4-hydroxy-3-methyl-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(dibutylamino)-4-hydroxy-3-methyl-1H-quinolin-2-o ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(dibutylamino)-4-hydroxy-3-methyl-1H-quinolin-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 "7-(dibutylamino)-3-methyl-4-oxidanyl-1H-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 "7-(dibutylamino)-4-hydroxy-3-methyl-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/C18H26N2O2/c1-4-6-10-20(11-7-5-2)14-8-9-15-16(12- 14)19-18(22)13(3)17(15)21/h8-9,12H,4-7,10-11H2,1-3H3,(H2,19,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KTKWBKQDBQDZAZ-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 { 37, 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 "302.199428076" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H26N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN(CCCC)C1=CC2=C(C=C1)C(=C(C(=O)N2)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN(CCCC)C1=CC2=C(C=C1)C(=C(C(=O)N2)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 { 526, 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 "302.199428076" } }, count { heavy-atom 22, 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 } } }