PC-Compounds ::= { { id { id cid 70013093 }, 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 }, element { o, o, o, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 13, 22, 28, 17, 8, 10, 12, 8, 21, 17, 23, 37, 26, 27, 9, 13, 14, 15, 16, 12, 13, 17, 29, 18, 30, 19, 31, 20, 32, 21, 33, 22, 34, 22, 35, 36, 24, 25, 26, 38, 27, 39, 40, 41, 42, 43, 44 }, order { double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 98622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 98622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 57932, 10, -4 }, { 8949, 10, -3 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 103979, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 103979, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 } }, y { { 35, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { 4653, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 25347, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { 20208, 10, -4 }, { -2, 10, 0 }, { -2, 10, 0 }, { 9792, 10, -4 }, { -25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { -4, 10, 0 }, { 69, 10, -2 }, { 31546, 10, -4 }, { -69, 10, -2 }, { -69, 10, -2 }, { 23329, 10, -4 }, { -231, 10, -2 }, { -231, 10, -2 }, { 6671, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { 138, 10, -2 }, { 462, 10, -2 }, { 219, 10, -2 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 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, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 9, 9, 10, 10, 11, 11, 14, 15, 16, 18, 19, 20, 23, 23, 24, 25 }, aid2 { 8, 12, 8, 21, 26, 27, 9, 13, 14, 15, 16, 12, 13, 18, 19, 20, 21, 22, 22, 24, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 609, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000000000000003C58 8100000000000081F000001E00100000000C0CC19A063FF693C81400A802B77774008288293522 2009D8213E6CD88C26FACCFDDB8435A86CD413C8E9E7B8C9008E00400000000000000080000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-methoxyphenyl)-4-oxo-N-(4-pyridyl)-1,8-naphthyridine- 3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-methoxyphenyl)-4-oxo-N-pyridin-4-yl-1,8-naphthyridine -3-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-methoxyphenyl)-4-oxo-N-pyridin-4-yl-1,8-naphth yridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-methoxyphenyl)-4-oxo-N-pyridin-4-yl-1,8-naphthyridine -3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-methoxyphenyl)-4-oxidanylidene-N-pyridin-4-yl-1,8-nap hthyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-keto-1-(4-methoxyphenyl)-N-(4-pyridyl)-1,8-naphthyridine -3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H16N4O3/c1-28-16-6-4-15(5-7-16)25-13-18(19(26) 17-3-2-10-23-20(17)25)21(27)24-14-8-11-22-12-9-14/h2-13H,1H3,(H,22,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GXWXNBCFBRBWJH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.12224039" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H16N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2C=C(C(=O)C3=C2N=CC=C3)C(=O)NC4=CC=NC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2C=C(C(=O)C3=C2N=CC=C3)C(=O)NC4=CC=NC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 844, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.12224039" } }, count { heavy-atom 28, 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 } } }