PC-Compounds ::= { { id { id cid 46266389 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 10, 28, 6, 7, 10, 9, 11, 14, 28, 45, 8, 32, 33, 11, 15, 13, 34, 35, 10, 12, 17, 14, 16, 23, 24, 20, 19, 36, 18, 37, 21, 38, 22, 25, 21, 40, 22, 39, 41, 42, 26, 43, 27, 44, 46, 47, 48, 29, 49, 29, 50, 30, 51, 31, 52, 53, 54, 55, 56 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 2397, 10, -3 }, { 5203, 10, -3 }, { 49951, 10, -4 }, { 86862, 10, -4 }, { 95331, 10, -4 }, { 93062, 10, -4 }, { 2397, 10, -3 }, { 5203, 10, -3 }, { 38, 10, -1 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 5286, 10, -3 }, { 4666, 10, -3 }, { 4046, 10, -3 } }, y { { -75, 10, -2 }, { 425, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { 225, 10, -2 }, { -7847, 10, -4 }, { 75, 10, -2 }, { 12847, 10, -4 }, { 125, 10, -2 }, { -2708, 10, -4 }, { 275, 10, -2 }, { 7708, 10, -4 }, { 225, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 375, 10, -2 }, { -525, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -14046, 10, -4 }, { 13, 10, -2 }, { 19046, 10, -4 }, { 337, 10, -2 }, { -5829, 10, -4 }, { 10829, 10, -4 }, { 256, 10, -2 }, { -344, 10, -2 }, { -344, 10, -2 }, { 244, 10, -2 }, { 2131, 10, -4 }, { 44, 10, -2 }, { 12869, 10, -4 }, { -506, 10, -2 }, { -506, 10, -2 }, { -587, 10, -2 }, { 43577, 10, -4 }, { 36674, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 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 { 3, 3, 4, 4, 7, 7, 9, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 23, 24, 26, 27 }, aid2 { 7, 10, 9, 11, 11, 15, 10, 17, 14, 16, 23, 24, 20, 19, 18, 21, 22, 21, 22, 26, 27, 29, 29 } } } } } }, 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 { 67, 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 "2021.10.14" }, value ival 3 }, { 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 1 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C08C1980432C083C00000A803257254008200002102 000888012874980860B2C09591942008609600C8C8071C88C08E08000200000200201000040000 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-[4-methyl-2-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]phen yl]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-[4-methyl-2-[3-oxo-4-(2-phenylethyl)-2-quinoxalinyl]phen yl]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-[4-methyl-2-[3-oxo-4-(2-phenylethyl)quinoxalin-2- yl]phenyl]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-[4-methyl-2-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]phen yl]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-[4-methyl-2-[3-oxidanylidene-4-(2-phenylethyl)quinoxalin -2-yl]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-(3-keto-4-phenethyl-quinoxalin-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/C26H25N3O2/c1-3-24(30)27-21-14-13-18(2)17-20(21)2 5-26(31)29(16-15-19-9-5-4-6-10-19)23-12-8-7-11-22(23)28-25/h4-14,17H,3,15-16H2 ,1-2H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FMWUYKCWTQZCKY-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 { 45, 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 "411.19467705" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H25N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.5" }, { 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)CCC4=CC=CC=C4" }, { 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)CCC4=CC=CC=C4" }, { 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 { 618, 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 "411.19467705" } }, count { heavy-atom 31, 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 } } }