PC-Compounds ::= { { id { id cid 16244818 }, 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 }, element { cl, s, s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 19, 19, 21 }, aid2 { 34, 5, 6, 9, 13, 20, 21, 14, 11, 19, 20, 12, 14, 24, 31, 32, 20, 33, 14, 22, 23, 15, 16, 17, 18, 17, 25, 18, 26, 27, 28, 21, 29, 30 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 73343, 10, -4 }, { 39313, 10, -4 }, { 11166, 10, -4 }, { 21993, 10, -4 }, { 49313, 10, -4 }, { 29313, 10, -4 }, { 21993, 10, -4 }, { 39313, 10, -4 }, { 39313, 10, -4 }, { 28379, 10, -4 }, { 30653, 10, -4 }, { 39313, 10, -4 }, { 39313, 10, -4 }, { 30653, 10, -4 }, { 47974, 10, -4 }, { 30653, 10, -4 }, { 47974, 10, -4 }, { 30653, 10, -4 }, { 12857, 10, -4 }, { 20948, 10, -4 }, { 6166, 10, -4 }, { 32774, 10, -4 }, { 36759, 10, -4 }, { 44683, 10, -4 }, { 53343, 10, -4 }, { 25284, 10, -4 }, { 53343, 10, -4 }, { 25284, 10, -4 }, { 11568, 10, -4 }, { 0, 10, 0 }, { 44683, 10, -4 }, { 33944, 10, -4 }, { 2709, 10, -3 }, { 83343, 10, -4 } }, y { { 454, 10, -2 }, { 82701, 10, -4 }, { 10677, 10, -4 }, { 42701, 10, -4 }, { 82701, 10, -4 }, { 82701, 10, -4 }, { 22701, 10, -4 }, { 42701, 10, -4 }, { 92701, 10, -4 }, { 6065, 10, -4 }, { 27701, 10, -4 }, { 52701, 10, -4 }, { 72701, 10, -4 }, { 37701, 10, -4 }, { 57701, 10, -4 }, { 57701, 10, -4 }, { 67701, 10, -4 }, { 67701, 10, -4 }, { 26768, 10, -4 }, { 12756, 10, -4 }, { 19337, 10, -4 }, { 21875, 10, -4 }, { 28778, 10, -4 }, { 39601, 10, -4 }, { 54601, 10, -4 }, { 54601, 10, -4 }, { 70801, 10, -4 }, { 70801, 10, -4 }, { 32833, 10, -4 }, { 19985, 10, -4 }, { 95801, 10, -4 }, { 95801, 10, -4 }, { 0, 10, 0 }, { 454, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 12, 12, 13, 13, 15, 16, 19 }, aid2 { 20, 21, 19, 20, 15, 16, 17, 18, 17, 18, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 518, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371C073B0006400000000000000000000000001000000003000 00000000000000010000001E04104000000808C5D004B1C183C0000AA80025567070C20210E102 00098818886488086022C099B1942008609400C8C8071000000000040000000000000008000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-iminothiazol-3-yl)-N-(4-sulfamoylphenyl)acetamide;hyd rochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-imino-3-thiazolyl)-N-(4-sulfamoylphenyl)acetamide;hyd rochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-imino-1,3-thiazol-3-yl)-N-(4-sulfamoylphenyl)a cetamide;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-imino-1,3-thiazol-3-yl)-N-(4-sulfamoylphenyl)acetamid e;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-azanylidene-1,3-thiazol-3-yl)-N-(4-sulfamoylphenyl)et hanamide;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-imino-4-thiazolin-3-yl)-N-(4-sulfamoylphenyl)acetamid e;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H12N4O3S2.ClH/c12-11-15(5-6-19-11)7-10(16)14-8 -1-3-9(4-2-8)20(13,17)18;/h1-6,12H,7H2,(H,14,16)(H2,13,17,18);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QSGVPHWBMWMTEV-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.0117603" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H13ClN4O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC(=O)CN2C=CSC2=N)S(=O)(=O)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC(=O)CN2C=CSC2=N)S(=O)(=O)N.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 15, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.0117603" } }, count { heavy-atom 21, 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 } } }