PC-Compounds ::= { { id { id cid 53383113 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 10, 11, 7, 8, 10, 11, 19, 37, 12, 13, 23, 24, 9, 11, 35, 12, 14, 15, 16, 13, 17, 18, 20, 36, 23, 38, 24, 39, 21, 40, 25, 26, 22, 41, 42, 21, 43, 44, 27, 28, 45, 46, 29, 47, 30, 48, 32, 49, 33, 50, 31, 51, 31, 52, 53, 34, 54, 34, 55, 56 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 9, bottom 11, below 35, parity any, type tetrahedral } }, 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 }, conformers { { x { { 63981, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2934, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2934, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 2068, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 2068, 10, -3 }, { 2934, 10, -3 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 43369, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 29132, 10, -4 }, { 27219, 10, -4 }, { 23234, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 43369, 10, -4 }, { 1531, 10, -3 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 43369, 10, -4 }, { 1531, 10, -3 }, { 2934, 10, -3 } }, y { { 125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 12153, 10, -4 }, { 25, 10, -2 }, { -125, 10, -2 }, { 32847, 10, -4 }, { 325, 10, -2 }, { -175, 10, -2 }, { 17292, 10, -4 }, { 27708, 10, -4 }, { -275, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 56, 10, -2 }, { 5954, 10, -4 }, { -156, 10, -2 }, { 87, 10, -2 }, { -156, 10, -2 }, { 39046, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 14171, 10, -4 }, { 30829, 10, -4 }, { 6, 10, -2 }, { -237, 10, -2 }, { 213, 10, -2 }, { 456, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 294, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 12, 14, 15, 16, 17, 18, 18, 20, 22, 22, 25, 26, 27, 28, 29, 30, 32, 33 }, aid2 { 8, 10, 12, 13, 23, 24, 11, 12, 14, 15, 16, 13, 17, 20, 23, 24, 21, 25, 26, 21, 27, 28, 29, 30, 32, 33, 31, 31, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 735, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000000000000003C60 C102000000000081D400001E00100000000C28C19A043CC093C81000A803357754008280203102 2008D8A1B874980860F2C095B1942008609600C8C8071889808E00000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-benzyl-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-2-(4-pyridyl)a cetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-oxo-3-phenyl-1-quinoxalinyl)-N-(phenylmethyl)-2-pyrid in-4-ylacetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-benzyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-pyridi n-4-ylacetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-benzyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-pyridin-4-yla cetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)-N-(phenylmeth yl)-2-pyridin-4-yl-ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-benzyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)-2-(4-pyridyl) acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H22N4O2/c33-27(30-19-20-9-3-1-4-10-20)26(22-15 -17-29-18-16-22)32-24-14-8-7-13-23(24)31-25(28(32)34)21-11-5-2-6-12-21/h1-18,2 6H,19H2,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BALAAJJACVYJSQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.17427596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H22N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CNC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5 =CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CNC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5 =CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 747, 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 "446.17427596" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }