PC-Compounds ::= { { id { id cid 53348007 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 13, 14, 15, 19, 8, 19, 30, 10, 15, 33, 9, 11, 8, 9, 16, 18, 15, 11, 20, 22, 14, 17, 24, 17, 19, 25, 21, 31, 32, 23, 34, 26, 35, 23, 36, 27, 37, 39, 28, 38, 29, 40, 27, 41, 42, 29, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 49718, 10, -4 }, { 68069, 10, -4 }, { 68069, 10, -4 }, { 59409, 10, -4 }, { 50749, 10, -4 }, { 50749, 10, -4 }, { 68069, 10, -4 }, { 68069, 10, -4 }, { 59409, 10, -4 }, { 42088, 10, -4 }, { 42088, 10, -4 }, { 35, 10, -1 }, { 50749, 10, -4 }, { 4, 10, 0 }, { 59409, 10, -4 }, { 7673, 10, -3 }, { 41671, 10, -4 }, { 7673, 10, -3 }, { 59409, 10, -4 }, { 33149, 10, -4 }, { 8539, 10, -3 }, { 33149, 10, -4 }, { 8539, 10, -3 }, { 25, 10, -1 }, { 35, 10, -1 }, { 24088, 10, -4 }, { 24088, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 5404, 10, -3 }, { 7673, 10, -3 }, { 40392, 10, -4 }, { 50749, 10, -4 }, { 7673, 10, -3 }, { 33221, 10, -4 }, { 90759, 10, -4 }, { 33221, 10, -4 }, { 219, 10, -2 }, { 90759, 10, -4 }, { 381, 10, -2 }, { 18731, 10, -4 }, { 18731, 10, -4 }, { 138, 10, -2 }, { 219, 10, -2 } }, y { { 27668, 10, -4 }, { -3222, 10, -3 }, { 1778, 10, -3 }, { 278, 10, -3 }, { -3222, 10, -3 }, { -1222, 10, -3 }, { -1222, 10, -3 }, { -222, 10, -3 }, { -1722, 10, -3 }, { -2722, 10, -3 }, { -1722, 10, -3 }, { 21099, 10, -4 }, { 1778, 10, -3 }, { 2976, 10, -3 }, { -2722, 10, -3 }, { -1722, 10, -3 }, { 13729, 10, -4 }, { 278, 10, -3 }, { 1278, 10, -3 }, { -32566, 10, -4 }, { -1222, 10, -3 }, { -11873, 10, -4 }, { -222, 10, -3 }, { 21099, 10, -4 }, { 3842, 10, -3 }, { -27428, 10, -4 }, { -17012, 10, -4 }, { 2976, 10, -3 }, { 3842, 10, -3 }, { -32, 10, -3 }, { -2342, 10, -3 }, { 7662, 10, -4 }, { -3842, 10, -3 }, { 898, 10, -3 }, { -38766, 10, -4 }, { -1532, 10, -3 }, { -5674, 10, -4 }, { 1573, 10, -3 }, { 88, 10, -3 }, { 43789, 10, -4 }, { -30549, 10, -4 }, { -13891, 10, -4 }, { 2976, 10, -3 }, { 43789, 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, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 16, 18, 20, 21, 22, 24, 25, 26, 28 }, aid2 { 13, 14, 10, 15, 9, 11, 8, 16, 18, 15, 11, 20, 22, 14, 17, 24, 17, 25, 21, 23, 26, 23, 27, 28, 29, 27, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { 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 '00000371C07B30004000000000000000000000000001200000003060 C100000000004881F400001E04100000000C0881D80030C1C2C00008AC0325725400830080250A 104888192074D80860B2E09591942108609400E8C9871C88808E00000000000600200000000000 0C0040000000000000'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-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzothiophene-2-car boxamide" }, { 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-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-1-benzothiophene-2- carboxamide" }, { 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-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-1-ben zothiophene-2-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-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-1-benzothiophene-2- 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-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]-1-benzoth iophene-2-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 "N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]benzothiophene-2-ca rboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H15N3O2S/c27-22(20-13-14-7-1-6-12-19(14)29-20) 25-16-9-3-2-8-15(16)21-23(28)26-18-11-5-4-10-17(18)24-21/h1-13H,(H,25,27)(H,26 ,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YIXGPGKFRKECOS-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 { 45, 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 "397.08849790" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H15N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=CC=CC=C3C4=NC5=CC=CC=C5NC4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=CC=CC=C3C4=NC5=CC=CC=C5NC4=O" }, { 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 { 988, 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 "397.08849790" } }, count { heavy-atom 29, 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 } } }