PC-Compounds ::= { { id { id cid 46367577 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 11, 19, 20, 8, 11, 13, 9, 12, 14, 19, 40, 20, 28, 52, 12, 15, 10, 11, 14, 18, 17, 20, 34, 35, 21, 22, 36, 19, 26, 27, 37, 23, 38, 24, 39, 25, 41, 23, 42, 43, 25, 44, 51, 45, 46, 47, 48, 49, 50, 29, 30, 31, 53, 32, 54, 33, 55, 33, 56, 57 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 37041, 10, -4 }, { 54641, 10, -4 }, { 37041, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 27981, 10, -4 }, { 27981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 37113, 10, -4 }, { 54641, 10, -4 }, { 37113, 10, -4 }, { 80622, 10, -4 }, { 57932, 10, -4 }, { 80622, 10, -4 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 94651, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -75, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -7847, 10, -4 }, { 425, 10, -2 }, { 12847, 10, -4 }, { 75, 10, -2 }, { 375, 10, -2 }, { -225, 10, -2 }, { 275, 10, -2 }, { -2708, 10, -4 }, { 7708, 10, -4 }, { 125, 10, -2 }, { 225, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -14046, 10, -4 }, { 363, 10, -2 }, { 19046, 10, -4 }, { 13, 10, -2 }, { 244, 10, -2 }, { 337, 10, -2 }, { -5829, 10, -4 }, { 10829, 10, -4 }, { 94, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 }, { 42869, 10, -4 }, { 344, 10, -2 }, { 32131, 10, -4 }, { 256, 10, -2 }, { -356, 10, -2 }, { -506, 10, -2 }, { -263, 10, -2 }, { -587, 10, -2 }, { -344, 10, -2 }, { -506, 10, -2 } }, 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, 8, 8, 9, 10, 10, 12, 14, 15, 17, 18, 21, 22, 24, 28, 28, 29, 30, 31, 32 }, aid2 { 8, 11, 9, 12, 12, 15, 11, 14, 18, 17, 21, 22, 23, 24, 25, 23, 25, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 759, 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 4 }, { 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 2 }, { 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 6 }, { 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 '00000371E07BB0000000000000000000000000000000000000003060 C1000000000000815000001E00100000000D08C1980432C083C00000A803257254008200002102 00088801A874980860B2C095B1942008609600C8C8071C88808E00000000000200200000000000 040040000000000000'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 "N-[2-[4-(2-anilino-2-oxo-ethyl)-3-oxo-quinoxalin-2-yl]phen yl]-2-methyl-propanamide" }, { 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 "N-[2-[4-(2-anilino-2-oxoethyl)-3-oxo-2-quinoxalinyl]phenyl ]-2-methylpropanamide" }, { 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 "N-[2-[4-(2-anilino-2-oxoethyl)-3-oxoquinoxalin-2-yl ]phenyl]-2-methylpropanamide" }, { 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 "N-[2-[4-(2-anilino-2-oxoethyl)-3-oxoquinoxalin-2-yl]phenyl ]-2-methylpropanamide" }, { 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 "2-methyl-N-[2-[3-oxidanylidene-4-(2-oxidanylidene-2-phenyl azanyl-ethyl)quinoxalin-2-yl]phenyl]propanamide" }, { 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 "N-[2-[4-(2-anilino-2-keto-ethyl)-3-keto-quinoxalin-2-yl]ph enyl]-2-methyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H24N4O3/c1-17(2)25(32)29-20-13-7-6-12-19(20)24 -26(33)30(22-15-9-8-14-21(22)28-24)16-23(31)27-18-10-4-3-5-11-18/h3-15,17H,16H 2,1-2H3,(H,27,31)(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XHUOEPKETYOWRT-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 { 37, 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 "440.18484064" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H24N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C C=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 { 909, 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 "440.18484064" } }, count { heavy-atom 33, 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 } } }