PC-Compounds ::= { { id { id cid 3243290 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 21, 21, 22 }, aid2 { 20, 40, 4, 7, 9, 17, 22, 5, 23, 24, 6, 25, 26, 8, 27, 28, 8, 11, 12, 10, 29, 30, 13, 14, 15, 31, 16, 32, 17, 19, 18, 33, 16, 34, 35, 20, 20, 36, 21, 37, 22, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, 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 { { 45981, 10, -4 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 4642, 10, -3 }, { 285, 10, -2 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 46501, 10, -4 }, { 3748, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 51754, 10, -4 }, { 23095, 10, -4 }, { 31951, 10, -4 }, { 51882, 10, -4 }, { 37456, 10, -4 }, { 31951, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 40611, 10, -4 } }, y { { -36296, 10, -4 }, { 8704, 10, -4 }, { -26643, 10, -4 }, { 3704, 10, -4 }, { 8704, 10, -4 }, { 18704, 10, -4 }, { 18704, 10, -4 }, { 23704, 10, -4 }, { 3704, 10, -4 }, { -6296, 10, -4 }, { 23772, 10, -4 }, { 34119, 10, -4 }, { -11296, 10, -4 }, { -11296, 10, -4 }, { 34188, 10, -4 }, { 39396, 10, -4 }, { -21296, 10, -4 }, { -21296, 10, -4 }, { -595, 10, -3 }, { -26296, 10, -4 }, { -11088, 10, -4 }, { -21505, 10, -4 }, { -1046, 10, -4 }, { -1046, 10, -4 }, { 978, 10, -3 }, { 2878, 10, -4 }, { 2453, 10, -3 }, { 17627, 10, -4 }, { 2627, 10, -4 }, { 953, 10, -3 }, { 2061, 10, -3 }, { 37156, 10, -4 }, { -8196, 10, -4 }, { 37267, 10, -4 }, { 45596, 10, -4 }, { -24396, 10, -4 }, { 25, 10, -3 }, { -7967, 10, -4 }, { -24625, 10, -4 }, { -39396, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 8, 10, 10, 11, 12, 13, 13, 14, 15, 17, 18, 19, 21 }, aid2 { 17, 22, 8, 11, 12, 13, 14, 15, 16, 17, 19, 18, 16, 20, 20, 21, 22 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 374, 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 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 '00000371E07B20000000000000000000000000000000000000003C78 81000000000000B1F400001E00000800000C0CC19E043CC6F3081200A003346744048280203162 2008D8203F6C980A26E2D2919384700864C011D8D80790D0B20EA0000140001210004000028000 242000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(3,4-dihydro-2H-quinolin-1-ylmethyl)quinolin-8-ol" }, { 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 "5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-8-quinolinol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(3,4-dihydro-2H-quinolin-1-ylmethyl)quinolin-8-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(3,4-dihydro-2H-quinolin-1-ylmethyl)quinolin-8-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(3,4-dihydro-2H-quinolin-1-ylmethyl)quinolin-8-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(3,4-dihydro-2H-quinolin-1-ylmethyl)quinolin-8-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H18N2O/c22-18-10-9-15(16-7-3-11-20-19(16)18)13 -21-12-4-6-14-5-1-2-8-17(14)21/h1-3,5,7-11,22H,4,6,12-13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XFWZCGBSXBBLDJ-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 "290.141913202" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H18N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "290.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC2=CC=CC=C2N(C1)CC3=C4C=CC=NC4=C(C=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC2=CC=CC=C2N(C1)CC3=C4C=CC=NC4=C(C=C3)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 { 364, 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 "290.141913202" } }, 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 } } }