PC-Compounds ::= { { id { id cid 654799 }, 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, o, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 10, 16, 11, 17, 14, 19, 9, 18, 28, 19, 20, 36, 23, 25, 9, 12, 14, 13, 11, 12, 13, 26, 27, 15, 18, 19, 17, 29, 30, 31, 32, 33, 21, 34, 35, 22, 23, 24, 37, 38, 25, 39, 40 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 { { 29061, 10, -4 }, { 29061, 10, -4 }, { 64144, 10, -4 }, { 81923, 10, -4 }, { 6426, 10, -3 }, { 90641, 10, -4 }, { 116679, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 73321, 10, -4 }, { 81962, 10, -4 }, { 99282, 10, -4 }, { 107961, 10, -4 }, { 116602, 10, -4 }, { 108, 10, -1 }, { 125282, 10, -4 }, { 12532, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 64188, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 78678, 10, -4 }, { 103249, 10, -4 }, { 95278, 10, -4 }, { 90665, 10, -4 }, { 116578, 10, -4 }, { 102643, 10, -4 }, { 130639, 10, -4 }, { 130702, 10, -4 } }, y { { 8447, 10, -4 }, { -12246, 10, -4 }, { 18446, 10, -4 }, { 18342, 10, -4 }, { -12246, 10, -4 }, { 3375, 10, -4 }, { -11525, 10, -4 }, { 31, 10, -2 }, { -69, 10, -2 }, { 31, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { -119, 10, -2 }, { 8447, 10, -4 }, { 3308, 10, -4 }, { 3308, 10, -4 }, { -7108, 10, -4 }, { -7108, 10, -4 }, { 8342, 10, -4 }, { 8408, 10, -4 }, { 3442, 10, -4 }, { 8475, 10, -4 }, { -6558, 10, -4 }, { 3509, 10, -4 }, { -6491, 10, -4 }, { 143, 10, -2 }, { -181, 10, -2 }, { -18446, 10, -4 }, { 9145, 10, -4 }, { 2247, 10, -4 }, { -6047, 10, -4 }, { -12945, 10, -4 }, { -10229, 10, -4 }, { 13173, 10, -4 }, { 13142, 10, -4 }, { -2825, 10, -4 }, { 14675, 10, -4 }, { -9679, 10, -4 }, { 6629, 10, -4 }, { -9571, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 8, 9, 10, 10, 11, 14, 15, 21, 21, 22, 24 }, aid2 { 9, 18, 23, 25, 9, 12, 14, 13, 11, 12, 13, 15, 18, 22, 23, 24, 25 } } } } } }, 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 { 565, 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 6 }, { 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 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 '00000371C07B38000000000000000000000000000000000000003C48 8100000000000091C000001E00100000000C0CE19A063CC692C81400A802B57754008288203522 2008D8A13EECD80D26FACCF59B8639AAE6D619CAE9C7BADDB3DE20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-oxo-N-(3-pyridylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3- g]quinoline-8-carboxamide" }, { 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 "9-oxo-N-(3-pyridinylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2, 3-g]quinoline-8-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-oxo-N-(pyridin-3-ylmethyl)-3,6-dihydro-2H- [1,4]dioxino[2,3-g]quinoline-8-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-oxo-N-(pyridin-3-ylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2 ,3-g]quinoline-8-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-oxidanylidene-N-(pyridin-3-ylmethyl)-3,6-dihydro-2H-[1,4 ]dioxino[2,3-g]quinoline-8-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9-keto-N-(3-pyridylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3 -g]quinoline-8-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H15N3O4/c22-17-12-6-15-16(25-5-4-24-15)7-14(12 )20-10-13(17)18(23)21-9-11-2-1-3-19-8-11/h1-3,6-8,10H,4-5,9H2,(H,20,22)(H,21,2 3)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BMCGIWXTTHMTSP-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 { 17, 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 "337.10625597" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H15N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1COC2=C(O1)C=C3C(=C2)NC=C(C3=O)C(=O)NCC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1COC2=C(O1)C=C3C(=C2)NC=C(C3=O)C(=O)NCC4=CN=CC=C4" }, { 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 { 896, 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 "337.10625597" } }, count { heavy-atom 25, 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 } } }