PC-Compounds ::= { { id { id cid 54732570 }, 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, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 13, 40, 7, 9, 12, 5, 6, 20, 21, 7, 22, 23, 8, 24, 25, 26, 27, 10, 28, 29, 11, 14, 16, 30, 31, 13, 17, 15, 15, 18, 32, 33, 34, 35, 36, 19, 37, 19, 38, 39 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 { { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 5203, 10, -3 } }, y { { 1095, 10, -3 }, { 4095, 10, -3 }, { 1095, 10, -3 }, { -1405, 10, -3 }, { -405, 10, -3 }, { -1905, 10, -3 }, { 95, 10, -3 }, { -2905, 10, -3 }, { 1595, 10, -3 }, { -3405, 10, -3 }, { 2595, 10, -3 }, { 1595, 10, -3 }, { 3095, 10, -3 }, { 10603, 10, -4 }, { 2595, 10, -3 }, { -4405, 10, -3 }, { 31297, 10, -4 }, { 15742, 10, -4 }, { 26158, 10, -4 }, { -12973, 10, -4 }, { -19876, 10, -4 }, { -5127, 10, -4 }, { 1776, 10, -4 }, { -20127, 10, -4 }, { -13224, 10, -4 }, { 2027, 10, -4 }, { -4876, 10, -4 }, { -27973, 10, -4 }, { -34876, 10, -4 }, { -35127, 10, -4 }, { -28224, 10, -4 }, { 4404, 10, -4 }, { 2905, 10, -3 }, { -4405, 10, -3 }, { -5025, 10, -3 }, { -4405, 10, -3 }, { 37496, 10, -4 }, { 12621, 10, -4 }, { 29279, 10, -4 }, { 4405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 9, 9, 11, 11, 12, 13, 14, 17, 18 }, aid2 { 9, 12, 11, 14, 13, 17, 15, 15, 18, 19, 19 } } } } } }, 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 { 338, 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 6 }, { 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 00000000000000810000001E00000800000C0CC1980432C0830002008802255250008200002122 00088800086CC8082622C0919184700866C601C8D90790C0200E00000000000200000000000000 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 "1-heptyl-4-hydroxy-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 "1-heptyl-4-hydroxy-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 "1-heptyl-4-hydroxyquinolin-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 "1-heptyl-4-hydroxyquinolin-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 "1-heptyl-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 "1-heptyl-4-hydroxy-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/c1-2-3-4-5-8-11-17-14-10-7-6-9-13(14)15 (18)12-16(17)19/h6-7,9-10,12,18H,2-5,8,11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XMBSDWBOOKQVDV-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 { 38, 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 "CCCCCCCN1C2=CC=CC=C2C(=CC1=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCN1C2=CC=CC=C2C(=CC1=O)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 } } }