PC-Compounds ::= { { id { id cid 17460774 }, 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 }, element { 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, 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, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 11, 22, 7, 8, 11, 10, 12, 22, 26, 47, 28, 30, 9, 31, 32, 12, 16, 14, 33, 34, 11, 13, 17, 15, 35, 36, 20, 21, 22, 37, 38, 18, 39, 19, 40, 19, 41, 42, 23, 43, 24, 44, 25, 45, 25, 46, 48, 27, 28, 29, 49, 50, 30, 51, 52 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 67272, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 } }, y { { -1, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { 55, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { 2, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -4, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { -55, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { -369, 10, -2 }, { -369, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { 381, 10, -2 }, { -612, 10, -2 }, { 288, 10, -2 }, { 531, 10, -2 }, { 369, 10, -2 }, { 531, 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, 6, 6, 8, 8, 10, 12, 14, 14, 16, 17, 18, 20, 21, 23, 24, 26, 26, 27, 29 }, aid2 { 8, 11, 10, 12, 28, 30, 12, 16, 11, 17, 20, 21, 18, 19, 19, 23, 24, 25, 25, 27, 28, 29, 30 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 629, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C60 8100000000000081D000001E00100000000C08C19A043CC093C81000A803357754008280203112 2008D8213874980860F2C09191942008609600C8C8071883800E00000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-N-(3-pyridyl)pr opanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-oxo-4-(2-phenylethyl)-2-quinoxalinyl]-N-(3-pyridinyl) propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-N-pyridi n-3-ylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-N-pyridin-3-ylp ropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-oxidanylidene-4-(2-phenylethyl)quinoxalin-2-yl]-N-pyr idin-3-yl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-keto-4-phenethyl-quinoxalin-2-yl)-N-(3-pyridyl)propio namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H22N4O2/c29-23(26-19-9-6-15-25-17-19)13-12-21- 24(30)28(16-14-18-7-2-1-3-8-18)22-11-5-4-10-20(22)27-21/h1-11,15,17H,12-14,16H 2,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VKABYAHLTPUQLN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 25, 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 "398.17427596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H22N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C(C2=O)CCC(=O)NC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C(C2=O)CCC(=O)NC4=CN=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 747, 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 "398.17427596" } }, count { heavy-atom 30, 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 } } }