PC-Compounds ::= { { id { id cid 54585165 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 20, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 20, 31, 21, 32, 24, 33, 25, 34, 19, 15, 19, 40, 9, 12, 10, 13, 10, 14, 17, 14, 18, 19, 13, 20, 21, 37, 16, 35, 36, 22, 23, 18, 38, 39, 27, 28, 24, 41, 26, 42, 25, 26, 43, 29, 44, 30, 45, 31, 46, 32, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 142436, 10, -4 }, { 134346, 10, -4 }, { 45923, 10, -4 }, { 28641, 10, -4 }, { 80718, 10, -4 }, { 72, 10, -1 }, { 11598, 10, -3 }, { 11598, 10, -3 }, { 10732, 10, -3 }, { 10732, 10, -3 }, { 8932, 10, -3 }, { 124641, 10, -4 }, { 124641, 10, -4 }, { 98381, 10, -4 }, { 63359, 10, -4 }, { 54679, 10, -4 }, { 98381, 10, -4 }, { 8932, 10, -3 }, { 80679, 10, -4 }, { 133301, 10, -4 }, { 133301, 10, -4 }, { 54641, 10, -4 }, { 46038, 10, -4 }, { 45961, 10, -4 }, { 3732, 10, -3 }, { 37359, 10, -4 }, { 134346, 10, -4 }, { 142436, 10, -4 }, { 144128, 10, -4 }, { 149128, 10, -4 }, { 149128, 10, -4 }, { 144128, 10, -4 }, { 37243, 10, -4 }, { 2, 10, 0 }, { 59392, 10, -4 }, { 67362, 10, -4 }, { 98452, 10, -4 }, { 98452, 10, -4 }, { 83963, 10, -4 }, { 71976, 10, -4 }, { 59998, 10, -4 }, { 46062, 10, -4 }, { 32002, 10, -4 }, { 129739, 10, -4 }, { 143725, 10, -4 }, { 146649, 10, -4 }, { 155294, 10, -4 }, { 155294, 10, -4 }, { 146649, 10, -4 }, { 40323, 10, -4 }, { 31862, 10, -4 }, { 34164, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { -7216, 10, -4 }, { 18662, 10, -4 }, { 18341, 10, -4 }, { 8275, 10, -4 }, { -21525, 10, -4 }, { -6558, 10, -4 }, { -11284, 10, -4 }, { 8716, 10, -4 }, { -6284, 10, -4 }, { 3716, 10, -4 }, { -6492, 10, -4 }, { -6284, 10, -4 }, { 3716, 10, -4 }, { -1163, 10, -3 }, { -11592, 10, -4 }, { -6625, 10, -4 }, { 9063, 10, -4 }, { 3925, 10, -4 }, { -11525, 10, -4 }, { -11284, 10, -4 }, { 8716, 10, -4 }, { 3375, 10, -4 }, { -11658, 10, -4 }, { 8341, 10, -4 }, { 3308, 10, -4 }, { -6692, 10, -4 }, { -21229, 10, -4 }, { 4649, 10, -4 }, { -23308, 10, -4 }, { 12081, 10, -4 }, { -14648, 10, -4 }, { 20741, 10, -4 }, { 23308, 10, -4 }, { 3241, 10, -4 }, { -16357, 10, -4 }, { -16326, 10, -4 }, { -1783, 10, -3 }, { 15263, 10, -4 }, { 7045, 10, -4 }, { -358, 10, -4 }, { 6495, 10, -4 }, { -17858, 10, -4 }, { -9813, 10, -4 }, { -25377, 10, -4 }, { -1415, 10, -4 }, { -28972, 10, -4 }, { 11433, 10, -4 }, { -14, 10, -1 }, { 26405, 10, -4 }, { 28689, 10, -4 }, { 26387, 10, -4 }, { 17927, 10, -4 }, { 8599, 10, -4 }, { 121, 10, -4 }, { -2116, 10, -4 } }, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 16, 16, 17, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 20, 31, 21, 32, 9, 12, 10, 13, 10, 14, 17, 14, 18, 13, 22, 23, 18, 27, 28, 24, 26, 25, 26, 29, 30, 31, 32 } } } } } }, 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 { 681, 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 7 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000001224000003C60 80000000000000B1FE00001E00100000000C0CE19E0632C6B2C81440A803AD72D4048288242732 200898A1BEFCD80F66FAC4B5BB9739AAE6C611DAE9C7FFD9B39E28000140000040205000028000 008040000000000000'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-[(3,4-dimethoxyphenyl)methyl]-2,3-bis(2-furyl)quinoxalin e-6-carboxamide" }, { 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-[(3,4-dimethoxyphenyl)methyl]-2,3-bis(2-furanyl)-6-quino xalinecarboxamide" }, { 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-[(3,4-dimethoxyphenyl)methyl]-2,3-bis(furan-2-yl) quinoxaline-6-carboxamide" }, { 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-[(3,4-dimethoxyphenyl)methyl]-2,3-bis(furan-2-yl)quinoxa line-6-carboxamide" }, { 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-[(3,4-dimethoxyphenyl)methyl]-2,3-bis(furan-2-yl)quinoxa line-6-carboxamide" }, { 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 "2,3-bis(2-furyl)-N-veratryl-quinoxaline-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H21N3O5/c1-31-20-10-7-16(13-23(20)32-2)15-27-2 6(30)17-8-9-18-19(14-17)29-25(22-6-4-12-34-22)24(28-18)21-5-3-11-33-21/h3-14H, 15H2,1-2H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OKBYXASXZHTXBZ-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 { 34, 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 "455.14812078" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H21N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C 5=CC=CO5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C 5=CC=CO5)OC" }, { 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 { 996, 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 "455.14812078" } }, count { heavy-atom 34, 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 } } }