PC-Compounds ::= { { id { id cid 53383154 }, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 11, 14, 23, 32, 8, 10, 14, 11, 13, 41, 16, 17, 33, 9, 11, 34, 20, 21, 16, 19, 13, 15, 35, 36, 37, 38, 17, 18, 39, 40, 22, 23, 28, 42, 43, 24, 44, 25, 45, 26, 46, 27, 47, 30, 27, 48, 29, 49, 29, 50, 51, 52, 53, 54, 33, 31, 55, 32, 56, 57 }, order { double, double, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 34, 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, 57 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 73007, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 37041, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 37041, 10, -4 }, { 71962, 10, -4 }, { 27981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 27981, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 81097, 10, -4 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 89282, 10, -4 }, { 49272, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 5135, 10, -3 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 37113, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 37113, 10, -4 }, { 22623, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 22623, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 82386, 10, -4 }, { 93954, 10, -4 }, { 8531, 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 }, { -1012, 10, -4 }, { 18988, 10, -4 }, { -1012, 10, -4 }, { -26012, 10, -4 }, { -16012, 10, -4 }, { 18988, 10, -4 }, { -31012, 10, -4 }, { 28988, 10, -4 }, { 28988, 10, -4 }, { -41012, 10, -4 }, { 13641, 10, -4 }, { -11012, 10, -4 }, { 3988, 10, -4 }, { 34334, 10, -4 }, { 33988, 10, -4 }, { 1878, 10, -3 }, { -16012, 10, -4 }, { -1012, 10, -4 }, { 29196, 10, -4 }, { -46012, 10, -4 }, { -11012, 10, -4 }, { 2992, 10, -3 }, { 37352, 10, -4 }, { 46012, 10, -4 }, { -16012, 10, -4 }, { 7088, 10, -4 }, { -31838, 10, -4 }, { -24936, 10, -4 }, { -10186, 10, -4 }, { -17089, 10, -4 }, { -25186, 10, -4 }, { -32089, 10, -4 }, { -14112, 10, -4 }, { -46838, 10, -4 }, { -39936, 10, -4 }, { 7442, 10, -4 }, { -14112, 10, -4 }, { 10188, 10, -4 }, { 40534, 10, -4 }, { 15659, 10, -4 }, { -22212, 10, -4 }, { 2088, 10, -4 }, { 32317, 10, -4 }, { -40643, 10, -4 }, { -49112, 10, -4 }, { -51382, 10, -4 }, { 23856, 10, -4 }, { 36704, 10, -4 }, { 51676, 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 }, aid1 { 3, 3, 4, 4, 6, 6, 8, 9, 9, 10, 10, 14, 16, 19, 20, 21, 22, 23, 24, 25, 26, 30, 31 }, aid2 { 23, 32, 10, 14, 16, 17, 11, 20, 21, 16, 19, 17, 22, 24, 25, 26, 27, 30, 27, 29, 29, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 78, 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 8 }, { 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 8000000000000081D000001E00100000000C2CE1980632C483C00440B807AD72D404A208002522 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 "2-(4-cyanophenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-N- pentyl-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 -pentylacetamide" }, { 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 "2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]- N-pentylacetamide" }, { 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 "2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]- N-pentylacetamide" }, { 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-pentyl-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-amyl-2-(4-cyanophenyl)-2-[3-(2-furyl)-2-keto-quinoxalin- 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/C26H24N4O3/c1-2-3-6-15-28-25(31)24(19-13-11-18(17 -27)12-14-19)30-21-9-5-4-8-20(21)29-23(26(30)32)22-10-7-16-33-22/h4-5,7-14,16, 24H,2-3,6,15H2,1H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HCPORYVOXJDVSH-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 { 45, 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 "440.18484064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H24N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC= CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC= CO4" }, { 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 "440.18484064" } }, count { heavy-atom 33, 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 } } }