PC-Compounds ::= { { id { id cid 41272348 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 20, 7, 8, 9, 27, 10, 13, 40, 18, 20, 45, 15, 19, 10, 28, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 38, 39, 14, 16, 15, 17, 20, 21, 41, 22, 42, 19, 23, 24, 22, 43, 44, 25, 46, 26, 47, 26, 48, 49 }, order { double, double, single, 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, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 3666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 3166, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5286, 10, -3 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 52766, 10, -4 }, { 48781, 10, -4 }, { 37737, 10, -4 }, { 30834, 10, -4 }, { 411, 10, -2 }, { 32631, 10, -4 }, { 349, 10, -2 }, { 26291, 10, -4 }, { 2856, 10, -3 }, { 3703, 10, -3 }, { 49951, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 156, 10, -2 }, { -344, 10, -2 }, { 256, 10, -2 }, { 6, 10, -2 }, { -344, 10, -2 }, { -144, 10, -2 }, { 156, 10, -2 }, { 356, 10, -2 }, { 256, 10, -2 }, { 106, 10, -2 }, { 406, 10, -2 }, { 1694, 10, -3 }, { -44, 10, -2 }, { -144, 10, -2 }, { -194, 10, -2 }, { 6, 10, -2 }, { -194, 10, -2 }, { -294, 10, -2 }, { -194, 10, -2 }, { -294, 10, -2 }, { -44, 10, -2 }, { -144, 10, -2 }, { -34747, 10, -4 }, { -14053, 10, -4 }, { -29608, 10, -4 }, { -19192, 10, -4 }, { 256, 10, -2 }, { 16677, 10, -4 }, { 9774, 10, -4 }, { 34523, 10, -4 }, { 41426, 10, -4 }, { 31706, 10, -4 }, { 2772, 10, -3 }, { 45969, 10, -4 }, { 437, 10, -2 }, { 35231, 10, -4 }, { 2004, 10, -3 }, { 1157, 10, -3 }, { 1384, 10, -3 }, { -25, 10, -2 }, { 68, 10, -2 }, { -256, 10, -2 }, { -13, 10, -2 }, { -175, 10, -2 }, { -406, 10, -2 }, { -40946, 10, -4 }, { -7854, 10, -4 }, { -32729, 10, -4 }, { -16071, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 13, 13, 14, 15, 16, 17, 18, 18, 19, 21, 23, 24, 25 }, aid2 { 18, 20, 15, 19, 14, 16, 17, 20, 21, 22, 19, 23, 24, 22, 25, 26, 26 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 544, 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 3 }, { 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 3 }, { 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 6 }, { 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 '00000371E07BB0000000000000000000000000000000000000003060 80000000000000814000001E00100000000C08C1980432C083C00000A803257254008200002102 00088881A874980860B2C095B1942008609400C8C8071C88808E00000000000200200000000000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl-[2-oxo-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]ethy l]ammonium" }, { 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 "diethyl-[2-oxo-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]ethy l]ammonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl-[2-oxo-2-[2-(3-oxo-4H-quinoxalin-2-yl)anili no]ethyl]azanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl-[2-oxo-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]ethy l]azanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl-[2-oxidanylidene-2-[[2-(3-oxidanylidene-4H-quinoxa lin-2-yl)phenyl]amino]ethyl]azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl-[2-keto-2-[2-(3-keto-4H-quinoxalin-2-yl)anilino]et hyl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H22N4O2/c1-3-24(4-2)13-18(25)21-15-10-6-5-9-14 (15)19-20(26)23-17-12-8-7-11-16(17)22-19/h5-12H,3-4,13H2,1-2H3,(H,21,25)(H,23, 26)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZVCKRNZWLYWBAB-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 23, 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 "351.18210099" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H23N4O2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[NH+](CC)CC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[NH+](CC)CC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O" }, { 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 { 75, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.18210099" } }, count { heavy-atom 26, 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 } } }