PC-Compounds ::= { { id { id cid 53383331 }, 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, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 14, 18, 30, 36, 7, 14, 48, 13, 17, 18, 21, 22, 8, 9, 37, 10, 38, 39, 11, 40, 41, 12, 42, 43, 12, 44, 45, 46, 47, 14, 15, 49, 16, 19, 20, 23, 21, 24, 22, 25, 50, 26, 27, 28, 30, 29, 51, 31, 52, 26, 53, 54, 32, 55, 33, 56, 32, 57, 34, 33, 58, 59, 60, 35, 61, 36, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 15, below 49, 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, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 4634, 10, -3 }, { 80981, 10, -4 }, { 82026, 10, -4 }, { 50001, 10, -4 }, { 6366, 10, -3 }, { 6366, 10, -3 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 6366, 10, -3 }, { 55, 10, -1 }, { 7232, 10, -3 }, { 7232, 10, -3 }, { 55, 10, -1 }, { 7232, 10, -3 }, { 80981, 10, -4 }, { 80981, 10, -4 }, { 55, 10, -1 }, { 7232, 10, -3 }, { 6322, 10, -3 }, { 46061, 10, -4 }, { 89641, 10, -4 }, { 89641, 10, -4 }, { 81141, 10, -4 }, { 46061, 10, -4 }, { 6314, 10, -3 }, { 80981, 10, -4 }, { 37, 10, -1 }, { 72161, 10, -4 }, { 37, 10, -1 }, { 90116, 10, -4 }, { 96808, 10, -4 }, { 91808, 10, -4 }, { 431, 10, -2 }, { 33924, 10, -4 }, { 40826, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 531, 10, -2 }, { 58291, 10, -4 }, { 80981, 10, -4 }, { 57887, 10, -4 }, { 46132, 10, -4 }, { 9501, 10, -3 }, { 9501, 10, -3 }, { 86546, 10, -4 }, { 46132, 10, -4 }, { 57759, 10, -4 }, { 31643, 10, -4 }, { 72185, 10, -4 }, { 31643, 10, -4 }, { 91405, 10, -4 }, { 102974, 10, -4 }, { 94329, 10, -4 } }, y { { -3166, 10, -4 }, { 6834, 10, -4 }, { 36779, 10, -4 }, { -16827, 10, -4 }, { 6834, 10, -4 }, { 26834, 10, -4 }, { -16826, 10, -4 }, { -25487, 10, -4 }, { -8166, 10, -4 }, { -25487, 10, -4 }, { -8166, 10, -4 }, { -16826, 10, -4 }, { -3166, 10, -4 }, { -8166, 10, -4 }, { -8166, 10, -4 }, { -18166, 10, -4 }, { 11834, 10, -4 }, { 11834, 10, -4 }, { -3166, 10, -4 }, { -23166, 10, -4 }, { 21834, 10, -4 }, { 21834, 10, -4 }, { -23234, 10, -4 }, { 6488, 10, -4 }, { -8166, 10, -4 }, { -18166, 10, -4 }, { -33581, 10, -4 }, { 27181, 10, -4 }, { -3365, 10, -3 }, { 26834, 10, -4 }, { 11626, 10, -4 }, { -38858, 10, -4 }, { 22042, 10, -4 }, { 22767, 10, -4 }, { 30198, 10, -4 }, { 38858, 10, -4 }, { -11457, 10, -4 }, { -31593, 10, -4 }, { -27607, 10, -4 }, { -6045, 10, -4 }, { -206, 10, -3 }, { -27607, 10, -4 }, { -31592, 10, -4 }, { -206, 10, -3 }, { -6045, 10, -4 }, { -12841, 10, -4 }, { -20811, 10, -4 }, { -22196, 10, -4 }, { -66, 10, -4 }, { 3034, 10, -4 }, { -20072, 10, -4 }, { 288, 10, -4 }, { -5066, 10, -4 }, { -21266, 10, -4 }, { -36619, 10, -4 }, { 3338, 10, -3 }, { -3673, 10, -3 }, { 8505, 10, -4 }, { -45058, 10, -4 }, { 25163, 10, -4 }, { 16702, 10, -4 }, { 2955, 10, -3 }, { 44522, 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 }, aid1 { 3, 3, 5, 5, 6, 6, 13, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 23, 24, 25, 27, 28, 29, 30, 31, 34, 35 }, aid2 { 30, 36, 17, 18, 21, 22, 14, 16, 19, 20, 23, 21, 24, 22, 25, 26, 27, 28, 29, 31, 26, 32, 33, 32, 34, 33, 35, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 837, 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 5 }, { 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 '00000371E07B30000000000000000000000000000001200000003060 C1820000000000C1D400001E00100000000C2CE1980630C4C3C00440A803AD72D4048208002522 00088881AE7CD80C66BECCB5BB963928E6F611C8E98798C8C08E80000200001000200000040000 200040000000000000'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-cyclohexyl-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-2-(1-na phthyl)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 "N-cyclohexyl-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-2-(1-n aphthalenyl)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-cyclohexyl-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl ]-2-naphthalen-1-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-cyclohexyl-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-nap hthalen-1-ylacetamide" }, { 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 "N-cyclohexyl-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin- 1-yl]-2-naphthalen-1-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-cyclohexyl-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-2-(1-n aphthyl)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/C30H27N3O3/c34-29(31-21-12-2-1-3-13-21)28(23-15-8 -11-20-10-4-5-14-22(20)23)33-25-17-7-6-16-24(25)32-27(30(33)35)26-18-9-19-36-2 6/h4-11,14-19,21,28H,1-3,12-13H2,(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BHQOILQQNYFTMM-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 { 6, 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 "477.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)NC(=O)C(C2=CC=CC3=CC=CC=C32)N4C5=CC=CC=C5N=C(C4= O)C6=CC=CO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)NC(=O)C(C2=CC=CC3=CC=CC=C32)N4C5=CC=CC=C5N=C(C4= O)C6=CC=CO6" }, { 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 { 749, 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 "477.20524173" } }, count { heavy-atom 36, 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 } } }