PC-Compounds ::= { { id { id cid 16195648 }, 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 }, element { cl, s, s, o, o, o, o, n, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 19, 19, 19, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 46, 16, 18, 22, 25, 20, 21, 11, 11, 14, 15, 19, 18, 21, 39, 20, 41, 42, 28, 13, 14, 30, 31, 16, 17, 32, 33, 16, 34, 35, 18, 20, 36, 37, 38, 22, 24, 24, 25, 26, 40, 27, 28, 43, 29, 44, 29, 45 }, order { single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 55794, 10, -4 }, { 40812, 10, -4 }, { 77484, 10, -4 }, { 53704, 10, -4 }, { 56648, 10, -4 }, { 121588, 10, -4 }, { 112927, 10, -4 }, { 1403, 10, -3 }, { 56648, 10, -4 }, { 3724, 10, -3 }, { 112927, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 40812, 10, -4 }, { 46648, 10, -4 }, { 5369, 10, -4 }, { 43919, 10, -4 }, { 61648, 10, -4 }, { 71648, 10, -4 }, { 86947, 10, -4 }, { 77484, 10, -4 }, { 86947, 10, -4 }, { 95607, 10, -4 }, { 95607, 10, -4 }, { 104267, 10, -4 }, { 104267, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 59748, 10, -4 }, { 75558, 10, -4 }, { 39167, 10, -4 }, { 31174, 10, -4 }, { 95607, 10, -4 }, { 95607, 10, -4 }, { 109637, 10, -4 }, { 65794, 10, -4 } }, y { { 0, 10, 0 }, { 41775, 10, -4 }, { 33114, 10, -4 }, { 69437, 10, -4 }, { 32502, 10, -4 }, { 46162, 10, -4 }, { 61162, 10, -4 }, { 44822, 10, -4 }, { 49822, 10, -4 }, { 74818, 10, -4 }, { 51162, 10, -4 }, { 59822, 10, -4 }, { 54822, 10, -4 }, { 54822, 10, -4 }, { 39822, 10, -4 }, { 44822, 10, -4 }, { 57869, 10, -4 }, { 49822, 10, -4 }, { 39822, 10, -4 }, { 67375, 10, -4 }, { 41162, 10, -4 }, { 41162, 10, -4 }, { 46162, 10, -4 }, { 49209, 10, -4 }, { 36162, 10, -4 }, { 51162, 10, -4 }, { 31162, 10, -4 }, { 46162, 10, -4 }, { 36162, 10, -4 }, { 64572, 10, -4 }, { 64572, 10, -4 }, { 60648, 10, -4 }, { 53745, 10, -4 }, { 35073, 10, -4 }, { 35073, 10, -4 }, { 45191, 10, -4 }, { 36722, 10, -4 }, { 34453, 10, -4 }, { 55191, 10, -4 }, { 55102, 10, -4 }, { 80711, 10, -4 }, { 73539, 10, -4 }, { 57362, 10, -4 }, { 24962, 10, -4 }, { 33062, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 13, 13, 17, 22, 23, 23, 23, 25, 26, 27, 28 }, aid2 { 16, 18, 22, 25, 16, 17, 18, 24, 24, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 66, 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 "2021.05.07" }, 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 3 }, { 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 '00000371E07BB8006400000000000000000000000001224000003C40 0000000000005801FC00001E04140000000C08C1D80432C1C3D040088D0225525300830080650A 196888190864CA08203AE0D591842188608400E8C9C71889808E80040040000400000008008000 080000000000000000'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 "6-methyl-2-[(5-nitrobenzothiophene-2-carbonyl)amino]-5,7-d ihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-[[(5-nitro-1-benzothiophen-2-yl)-oxomethyl]amin o]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5, 7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5, 7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-[(5-nitro-1-benzothiophen-2-yl)carbonylamino]-5 ,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-[(5-nitrobenzothiophene-2-carbonyl)amino]-5,7-d ihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16N4O4S2.ClH/c1-21-5-4-11-14(8-21)28-18(15(11 )16(19)23)20-17(24)13-7-9-6-10(22(25)26)2-3-12(9)27-13;/h2-3,6-7H,4-5,8H2,1H3, (H2,19,23)(H,20,24);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JQTWZTZSDQPAGP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.0379751" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17ClN4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+]( =O)[O-].Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+]( =O)[O-].Cl" }, { 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 { 178, 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 "452.0379751" } }, 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 2, tautomers -1 } } }