PC-Compounds ::= { { id { id cid 69823555 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 16, 5, 16, 23, 8, 22, 9, 36, 37, 6, 11, 10, 12, 8, 13, 14, 9, 15, 17, 24, 18, 25, 19, 26, 20, 27, 21, 28, 20, 29, 17, 30, 19, 31, 32, 33, 22, 34, 35 }, order { double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 49338, 10, -4 }, { 32018, 10, -4 }, { 33275, 10, -4 }, { 15675, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 24335, 10, -4 }, { 24335, 10, -4 }, { 15675, 10, -4 }, { 32018, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 15675, 10, -4 }, { 33275, 10, -4 }, { 7015, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 7015, 10, -4 }, { 42335, 10, -4 }, { 42335, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 15675, 10, -4 }, { 33203, 10, -4 }, { 1645, 10, -4 }, { 46047, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1645, 10, -4 }, { 47693, 10, -4 }, { 47693, 10, -4 }, { 10306, 10, -4 }, { 21044, 10, -4 } }, y { { 6546, 10, -4 }, { 6546, 10, -4 }, { 66193, 10, -4 }, { 56539, 10, -4 }, { 11546, 10, -4 }, { 21546, 10, -4 }, { 81539, 10, -4 }, { 71539, 10, -4 }, { 66539, 10, -4 }, { 26546, 10, -4 }, { 62, 10, -2 }, { 26893, 10, -4 }, { 86539, 10, -4 }, { 86886, 10, -4 }, { 71539, 10, -4 }, { 11546, 10, -4 }, { 21546, 10, -4 }, { 11338, 10, -4 }, { 21754, 10, -4 }, { 81539, 10, -4 }, { 81748, 10, -4 }, { 71331, 10, -4 }, { 346, 10, -4 }, { 32746, 10, -4 }, { 0, 10, 0 }, { 33092, 10, -4 }, { 92739, 10, -4 }, { 93086, 10, -4 }, { 68439, 10, -4 }, { 24646, 10, -4 }, { 8217, 10, -4 }, { 24875, 10, -4 }, { 84639, 10, -4 }, { 84868, 10, -4 }, { 6821, 10, -3 }, { 53439, 10, -4 }, { 53439, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 21 }, aid2 { 5, 16, 8, 22, 6, 11, 10, 12, 8, 13, 14, 9, 15, 17, 18, 19, 20, 21, 20, 17, 19, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 333, 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 0 }, { 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 '00000371C07B20000000000000000000000000000000000000003C60 81000000000000B1F400001E00100000000C08C19E043CC0F2C81000A803357754008280203112 2008D8203874D80860E2C09191942008609400C8C9871080800E00000040000200200000008000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "quinolin-8-amine;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 "8-quinolinamine;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 "quinolin-8-amine;1H-quinolin-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 "quinolin-8-amine;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 "quinolin-8-amine;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 "carbostyril;8-quinolylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H8N2.C9H7NO/c10-8-5-1-3-7-4-2-6-11-9(7)8;11-9-6 -5-7-3-1-2-4-8(7)10-9/h1-6H,10H2;1-6H,(H,10,11)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WDMLNYIGDMJUJQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.121512110" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H15N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=CC(=O)N2.C1=CC2=C(C(=C1)N)N=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=CC(=O)N2.C1=CC2=C(C(=C1)N)N=CC=C2" }, { 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 { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.121512110" } }, 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 2, tautomers -1 } } }