PC-Compounds ::= { { id { id cid 53383164 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35 }, aid2 { 11, 12, 20, 31, 8, 9, 12, 11, 19, 40, 13, 14, 34, 10, 11, 36, 13, 15, 16, 17, 14, 18, 20, 21, 37, 22, 38, 23, 39, 24, 41, 25, 42, 43, 27, 24, 44, 26, 45, 26, 46, 47, 28, 29, 34, 30, 48, 32, 49, 33, 50, 31, 51, 52, 35, 53, 35, 54, 55 }, order { double, double, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 11, below 36, 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 }, conformers { { x { { 2934, 10, -3 }, { 63981, 10, -4 }, { 65026, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2934, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2934, 10, -3 }, { 72641, 10, -4 }, { 73116, 10, -4 }, { 2068, 10, -3 }, { 38, 10, -1 }, { 79808, 10, -4 }, { 74808, 10, -4 }, { 2068, 10, -3 }, { 38, 10, -1 }, { 81301, 10, -4 }, { 2934, 10, -3 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 43369, 10, -4 }, { 29132, 10, -4 }, { 27219, 10, -4 }, { 23234, 10, -4 }, { 14643, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 14643, 10, -4 }, { 74405, 10, -4 }, { 1531, 10, -3 }, { 43369, 10, -4 }, { 85974, 10, -4 }, { 77329, 10, -4 }, { 1531, 10, -3 }, { 43369, 10, -4 }, { 2934, 10, -3 } }, y { { 3988, 10, -4 }, { 13988, 10, -4 }, { 43933, 10, -4 }, { 13988, 10, -4 }, { -11012, 10, -4 }, { 33988, 10, -4 }, { -21012, 10, -4 }, { 3988, 10, -4 }, { 18988, 10, -4 }, { -1012, 10, -4 }, { -1012, 10, -4 }, { 18988, 10, -4 }, { 28988, 10, -4 }, { 28988, 10, -4 }, { 13641, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { 34334, 10, -4 }, { -16012, 10, -4 }, { 33988, 10, -4 }, { 1878, 10, -3 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { 29196, 10, -4 }, { -26012, 10, -4 }, { -11012, 10, -4 }, { 2992, 10, -3 }, { -31012, 10, -4 }, { -31012, 10, -4 }, { 37352, 10, -4 }, { 46012, 10, -4 }, { -41012, 10, -4 }, { -41012, 10, -4 }, { -16012, 10, -4 }, { -46012, 10, -4 }, { 7088, 10, -4 }, { 7442, 10, -4 }, { 10188, 10, -4 }, { -14112, 10, -4 }, { -14112, 10, -4 }, { 40534, 10, -4 }, { -10186, 10, -4 }, { -17089, 10, -4 }, { 15659, 10, -4 }, { 2088, 10, -4 }, { -22212, 10, -4 }, { 32317, 10, -4 }, { 23856, 10, -4 }, { -27912, 10, -4 }, { -27912, 10, -4 }, { 36704, 10, -4 }, { 51676, 10, -4 }, { -44112, 10, -4 }, { -44112, 10, -4 }, { -52212, 10, -4 } }, 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 }, aid1 { 3, 3, 4, 4, 6, 6, 8, 9, 9, 10, 10, 12, 13, 15, 16, 17, 18, 20, 21, 22, 23, 25, 25, 27, 28, 29, 30, 32, 33 }, aid2 { 20, 31, 9, 12, 13, 14, 11, 13, 15, 16, 17, 14, 18, 21, 22, 23, 24, 27, 24, 26, 26, 28, 29, 30, 32, 33, 31, 35, 35 } } } } } }, 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 { 85, 10, 1 } }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000001200000003060 C100000000000081D400001E00100000000C2CE1980630C483C00440B807AD72D404A208002522 00088881AE7CD80CE6BECCB5BB963928E6F611C8E98F98C8C08E40000000000000208000000000 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-(4-cyanophenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin -1-yl]acetamide" }, { 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-(4-cyanophenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-N -(phenylmethyl)acetamide" }, { 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-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoq uinoxalin-1-yl]acetamide" }, { 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-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxal in-1-yl]acetamide" }, { 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-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinox alin-1-yl]-N-(phenylmethyl)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-(4-cyanophenyl)-2-[3-(2-furyl)-2-keto-quinoxali n-1-yl]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/C28H20N4O3/c29-17-19-12-14-21(15-13-19)26(27(33)3 0-18-20-7-2-1-3-8-20)32-23-10-5-4-9-22(23)31-25(28(32)34)24-11-6-16-35-24/h1-1 6,26H,18H2,(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 "GVCBOFCCISVZPO-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 { 42, 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 "460.15354051" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H20N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.5" }, { 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=C(C=C2)C#N)N3C4=CC=CC=C4N=C(C3 =O)C5=CC=CO5" }, { 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=C(C=C2)C#N)N3C4=CC=CC=C4N=C(C3 =O)C5=CC=CO5" }, { 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 { 987, 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 "460.15354051" } }, count { heavy-atom 35, 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 } } }