PC-Compounds ::= { { id { id cid 46266405 }, 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, 10, 10, 10, 11, 11, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 17, 31, 8, 10, 12, 9, 13, 17, 23, 44, 14, 31, 46, 13, 16, 11, 12, 17, 36, 37, 14, 15, 19, 20, 18, 38, 22, 39, 21, 25, 24, 40, 21, 41, 42, 24, 43, 26, 27, 45, 47, 48, 49, 28, 50, 29, 51, 30, 33, 30, 34, 52, 32, 35, 53, 54, 55, 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, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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 { { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45702, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 45702, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 36641, 10, -4 }, { 45981, 10, -4 }, { 36641, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 89282, 10, -4 }, { 45773, 10, -4 }, { 45773, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 31284, 10, -4 }, { 6001, 10, -3 }, { 31284, 10, -4 }, { 66592, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 } }, y { { -25, 10, -2 }, { -125, 10, -2 }, { 475, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -2847, 10, -4 }, { -175, 10, -2 }, { 175, 10, -2 }, { 17847, 10, -4 }, { 325, 10, -2 }, { 275, 10, -2 }, { 2292, 10, -4 }, { -325, 10, -2 }, { 12708, 10, -4 }, { 125, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -275, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 63, 10, -2 }, { -9046, 10, -4 }, { 24046, 10, -4 }, { 387, 10, -2 }, { 306, 10, -2 }, { -829, 10, -4 }, { -306, 10, -2 }, { 15829, 10, -4 }, { 294, 10, -2 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { -213, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 48577, 10, -4 }, { 41674, 10, -4 }, { -22131, 10, -4 }, { -244, 10, -2 }, { -32869, 10, -4 }, { -575, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { 637, 10, -2 }, { 575, 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, 9, 11, 11, 13, 14, 15, 16, 18, 19, 20, 22, 23, 23, 26, 27, 28, 29 }, aid2 { 8, 12, 9, 13, 13, 16, 12, 14, 15, 19, 20, 18, 22, 21, 24, 21, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 817, 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 C1000000000000815000001E00100000000C08C1980432C083C00000A803257254008200002102 00088801A874980860B2C095B1942008609600C8C8071C88C08E08000240000200201000048000 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-(3,5-dimethylanilino)-2-oxo-ethyl]-3-oxo-quinox alin-2-yl]-4-methyl-phenyl]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-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-2-quino xalinyl]-4-methylphenyl]propanamide" }, { 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-(3,5-dimethylanilino)-2-oxoethyl]-3-oxoq uinoxalin-2-yl]-4-methylphenyl]propanamide" }, { 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-(3,5-dimethylanilino)-2-oxoethyl]-3-oxoquinoxal in-2-yl]-4-methylphenyl]propanamide" }, { 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-[(3,5-dimethylphenyl)amino]-2-oxidanylidene-eth yl]-3-oxidanylidene-quinoxalin-2-yl]-4-methyl-phenyl]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-(3,5-dimethylanilino)-2-keto-ethyl]-3-keto-quin oxalin-2-yl]-4-methyl-phenyl]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/c1-5-25(33)30-22-11-10-17(2)15-21(22)2 7-28(35)32(24-9-7-6-8-23(24)31-27)16-26(34)29-20-13-18(3)12-19(4)14-20/h6-15H, 5,16H2,1-4H3,(H,29,34)(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VMOUDKZBYGEDME-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 { 42, 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 "CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC (=CC(=C4)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 "CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC (=CC(=C4)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 } } }