PC-Compounds ::= { { id { id cid 46367592 }, 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, 58, 59, 60, 61, 62, 63 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35 }, aid2 { 11, 15, 23, 8, 9, 11, 10, 12, 15, 17, 41, 14, 23, 43, 12, 16, 15, 36, 37, 11, 13, 19, 14, 20, 24, 25, 38, 21, 22, 23, 29, 30, 39, 26, 40, 27, 42, 31, 33, 32, 34, 28, 44, 26, 45, 46, 28, 47, 48, 49, 50, 51, 52, 53, 54, 35, 55, 35, 56, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 37041, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 37041, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 27981, 10, -4 }, { 27981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 37113, 10, -4 }, { 54641, 10, -4 }, { 37113, 10, -4 }, { 5135, 10, -3 }, { 80622, 10, -4 }, { 57932, 10, -4 }, { 80622, 10, -4 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 14631, 10, -4 } }, y { { -75, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -7847, 10, -4 }, { -375, 10, -2 }, { 425, 10, -2 }, { 12847, 10, -4 }, { 75, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { 375, 10, -2 }, { 275, 10, -2 }, { -2708, 10, -4 }, { 7708, 10, -4 }, { 125, 10, -2 }, { 225, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { -225, 10, -2 }, { -475, 10, -2 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -14046, 10, -4 }, { 363, 10, -2 }, { 19046, 10, -4 }, { -356, 10, -2 }, { 13, 10, -2 }, { 244, 10, -2 }, { 337, 10, -2 }, { -5829, 10, -4 }, { 10829, 10, -4 }, { 94, 10, -2 }, { 256, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 }, { 42869, 10, -4 }, { 344, 10, -2 }, { 32131, 10, -4 }, { -587, 10, -2 }, { -344, 10, -2 }, { -57869, 10, -4 }, { -556, 10, -2 }, { -47131, 10, -4 }, { -225, 10, -2 }, { -163, 10, -2 }, { -225, 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, 10, 12, 13, 13, 14, 16, 17, 17, 19, 20, 21, 22, 24, 25, 27, 31, 32 }, aid2 { 8, 11, 10, 12, 12, 16, 11, 19, 14, 20, 24, 25, 21, 22, 26, 27, 31, 32, 28, 26, 28, 35, 35 } } } } } }, 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 { 815, 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 00088801A874980860B2C095B1942008609600C8C8071C88C08E00000200000200200000040000 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-(2,6-dimethylanilino)-2-oxo-ethyl]-3-oxo-quinox alin-2-yl]phenyl]-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-(2,6-dimethylanilino)-2-oxoethyl]-3-oxo-2-quino xalinyl]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-(2,6-dimethylanilino)-2-oxoethyl]-3-oxoq uinoxalin-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-(2,6-dimethylanilino)-2-oxoethyl]-3-oxoquinoxal in-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 "N-[2-[4-[2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-eth yl]-3-oxidanylidene-quinoxalin-2-yl]phenyl]-2-methyl-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-(2,6-dimethylanilino)-2-keto-ethyl]-3-keto-quin oxalin-2-yl]phenyl]-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/C28H28N4O3/c1-17(2)27(34)30-21-13-6-5-12-20(21)26 -28(35)32(23-15-8-7-14-22(23)29-26)16-24(33)31-25-18(3)10-9-11-19(25)4/h5-15,1 7H,16H2,1-4H3,(H,30,34)(H,31,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZEKBUMUNSKXMKW-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 { 44, 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 "468.21614077" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H28N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=CC=C1)C)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4N C(=O)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=CC=C1)C)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4N C(=O)C(C)C" }, { 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 "468.21614077" } }, count { heavy-atom 35, 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 } } }