PC-Compounds ::= { { id { id cid 24982676 }, 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 }, element { cl, s, s, f, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28 }, aid2 { 22, 5, 6, 9, 12, 20, 27, 26, 19, 21, 18, 20, 33, 13, 18, 34, 20, 28, 14, 15, 16, 17, 16, 29, 17, 30, 31, 32, 19, 35, 36, 22, 23, 24, 25, 37, 26, 38, 26, 39, 28, 40, 41 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 72437, 10, -4 }, { 3732, 10, -3 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64347, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 79128, 10, -4 }, { 74128, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 85294, 10, -4 }, { 7665, 10, -3 } }, y { { -33512, 10, -4 }, { 36488, 10, -4 }, { 4742, 10, -3 }, { -63512, 10, -4 }, { 36488, 10, -4 }, { 36488, 10, -4 }, { -23512, 10, -4 }, { -3512, 10, -4 }, { 46488, 10, -4 }, { -3512, 10, -4 }, { 61433, 10, -4 }, { 26488, 10, -4 }, { 6488, 10, -4 }, { 21488, 10, -4 }, { 21488, 10, -4 }, { 11488, 10, -4 }, { 11488, 10, -4 }, { -8512, 10, -4 }, { -18512, 10, -4 }, { 51488, 10, -4 }, { -33512, 10, -4 }, { -38512, 10, -4 }, { -38512, 10, -4 }, { -48512, 10, -4 }, { -48512, 10, -4 }, { -53512, 10, -4 }, { 54852, 10, -4 }, { 63512, 10, -4 }, { 24588, 10, -4 }, { 24588, 10, -4 }, { 8388, 10, -4 }, { 8388, 10, -4 }, { 49588, 10, -4 }, { -6612, 10, -4 }, { -24338, 10, -4 }, { -17436, 10, -4 }, { -35412, 10, -4 }, { -51612, 10, -4 }, { -51612, 10, -4 }, { 54204, 10, -4 }, { 69176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 11, 11, 12, 12, 13, 13, 14, 15, 21, 21, 22, 23, 24, 25, 27 }, aid2 { 20, 27, 20, 28, 14, 15, 16, 17, 16, 17, 22, 23, 24, 25, 26, 26, 28 } } } } } }, 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 { 628, 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 8 }, { 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 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 '00000371C07B39006400000000000000000000000001600000003060 0000000000000001D000001F0610400000080EE5D22EBDD792C8140AAC0035777472C2F8B9712F 7948C81C5E6F888E2623C5B39F873828E4D413D8E8279040000000040000000008000008000000 001000000000000000'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 "2-(2-chloro-4-fluoro-phenoxy)-N-[4-(thiazol-2-ylsulfamoyl) phenyl]acetamide" }, { 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 "2-(2-chloro-4-fluorophenoxy)-N-[4-(2-thiazolylsulfamoyl)ph enyl]acetamide" }, { 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 "2-(2-chloro-4-fluorophenoxy)-N-[4-(1,3-thiazol-2-yl sulfamoyl)phenyl]acetamide" }, { 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 "2-(2-chloro-4-fluorophenoxy)-N-[4-(1,3-thiazol-2-ylsulfamo yl)phenyl]acetamide" }, { 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 "2-(2-chloranyl-4-fluoranyl-phenoxy)-N-[4-(1,3-thiazol-2-yl sulfamoyl)phenyl]ethanamide" }, { 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-(2-chloro-4-fluoro-phenoxy)-N-[4-(thiazol-2-ylsulfamoyl) phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H13ClFN3O4S2/c18-14-9-11(19)1-6-15(14)26-10-16 (23)21-12-2-4-13(5-3-12)28(24,25)22-17-20-7-8-27-17/h1-9H,10H2,(H,20,22)(H,21, 23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OTNBQAHBWJOVLR-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 "441.0020041" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H13ClFN3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.9" }, { 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(=CC=C1NC(=O)COC2=C(C=C(C=C2)F)Cl)S(=O)(=O)NC3=NC=CS3" }, { 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(=CC=C1NC(=O)COC2=C(C=C(C=C2)F)Cl)S(=O)(=O)NC3=NC=CS3" }, { 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 { 134, 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 "441.0020041" } }, count { heavy-atom 28, 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 } } }