PC-Compounds ::= { { id { id cid 56692814 }, 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, 56 }, element { s, s, 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, h, h, h, h, 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, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 21, 21, 21, 22, 24, 24, 25, 25, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 3, 4, 7, 12, 23, 26, 20, 27, 30, 10, 11, 20, 23, 46, 22, 23, 13, 32, 33, 14, 34, 35, 15, 16, 36, 37, 38, 39, 40, 41, 18, 42, 19, 43, 18, 19, 20, 44, 45, 22, 24, 25, 26, 28, 47, 29, 48, 49, 28, 29, 50, 51, 31, 52, 53, 54, 55, 56 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, 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, 56 }, conformers { { x { { 3675, 10, -3 }, { 2, 10, 0 }, { 4675, 10, -3 }, { 2675, 10, -3 }, { 45411, 10, -4 }, { 56602, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 3618, 10, -3 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 38968, 10, -4 }, { 3309, 10, -3 }, { 2809, 10, -3 }, { 48913, 10, -4 }, { 34901, 10, -4 }, { 2309, 10, -3 }, { 50724, 10, -4 }, { 54791, 10, -4 }, { 40778, 10, -4 }, { 52534, 10, -4 }, { 58412, 10, -4 }, { 47531, 10, -4 }, { 51516, 10, -4 }, { 21984, 10, -4 }, { 2597, 10, -3 }, { 51611, 10, -4 }, { 45411, 10, -4 }, { 39211, 10, -4 }, { 3429, 10, -3 }, { 2809, 10, -3 }, { 2189, 10, -3 }, { 22721, 10, -4 }, { 5078, 10, -3 }, { 22721, 10, -4 }, { 5078, 10, -3 }, { 22721, 10, -4 }, { 51435, 10, -4 }, { 28735, 10, -4 }, { 19446, 10, -4 }, { 60957, 10, -4 }, { 38257, 10, -4 }, { 47394, 10, -4 }, { 48227, 10, -4 }, { 53396, 10, -4 }, { 62056, 10, -4 }, { 63428, 10, -4 } }, y { { 47487, 10, -4 }, { -1339, 10, -3 }, { 47487, 10, -4 }, { 47487, 10, -4 }, { 2487, 10, -4 }, { -55262, 10, -4 }, { 57487, 10, -4 }, { 2487, 10, -4 }, { -1339, 10, -3 }, { 62487, 10, -4 }, { 62487, 10, -4 }, { 37487, 10, -4 }, { 72487, 10, -4 }, { 72487, 10, -4 }, { 32487, 10, -4 }, { 32487, 10, -4 }, { 17487, 10, -4 }, { 22487, 10, -4 }, { 22487, 10, -4 }, { 7487, 10, -4 }, { -30991, 10, -4 }, { -22901, 10, -4 }, { -7513, 10, -4 }, { -29946, 10, -4 }, { -40127, 10, -4 }, { -22901, 10, -4 }, { -47172, 10, -4 }, { -38036, 10, -4 }, { -48217, 10, -4 }, { -64397, 10, -4 }, { -72487, 10, -4 }, { 56661, 10, -4 }, { 63564, 10, -4 }, { 63564, 10, -4 }, { 56661, 10, -4 }, { 72487, 10, -4 }, { 78687, 10, -4 }, { 72487, 10, -4 }, { 72487, 10, -4 }, { 78687, 10, -4 }, { 72487, 10, -4 }, { 35587, 10, -4 }, { 35587, 10, -4 }, { 19387, 10, -4 }, { 19387, 10, -4 }, { 5587, 10, -4 }, { -24282, 10, -4 }, { -40775, 10, -4 }, { -27917, 10, -4 }, { -37388, 10, -4 }, { -53881, 10, -4 }, { -6093, 10, -3 }, { -68857, 10, -4 }, { -76132, 10, -4 }, { -77503, 10, -4 }, { -68843, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 12, 12, 15, 16, 17, 17, 21, 21, 22, 24, 25, 27, 27 }, aid2 { 23, 26, 22, 23, 15, 16, 18, 19, 18, 19, 24, 25, 26, 28, 29, 28, 29 } } } } } }, 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 { 665, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 9 }, { 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 '00000371E07B38006000000000000000000000000001600000003060 0000000000000001D000001E04104000000C0CE5DE06B39792C8140AAC0325727470C2F8B9652A 3909883D3E2CD88C26B2A4BD1B863928ECC11388A9A798D8838E30000000000000006000000000 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 "4-(diethylsulfamoyl)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]ben zamide" }, { 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 "4-(diethylsulfamoyl)-N-[4-(4-ethoxyphenyl)-2-thiazolyl]ben zamide" }, { 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 "4-(diethylsulfamoyl)-N-[4-(4-ethoxyphenyl)-1,3-thia zol-2-yl]benzamide" }, { 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 "4-(diethylsulfamoyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-y l]benzamide" }, { 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 "4-(diethylsulfamoyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-y l]benzamide" }, { 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 "4-(diethylsulfamoyl)-N-(4-p-phenetylthiazol-2-yl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H25N3O4S2/c1-4-25(5-2)31(27,28)19-13-9-17(10-1 4-19)21(26)24-22-23-20(15-30-22)16-7-11-18(12-8-16)29-6-3/h7-15H,4-6H2,1-3H3,( H,23,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PICWHWRNOQGTQB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.12864863" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H25N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3 )OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3 )OCC" }, { 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 { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.12864863" } }, count { heavy-atom 31, 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 } } }