PC-Compounds ::= { { id { id cid 70789519 }, 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 }, element { cl, s, s, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 21, 21, 23, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 22, 4, 5, 7, 10, 24, 27, 20, 11, 33, 20, 24, 41, 24, 25, 13, 14, 12, 15, 17, 20, 18, 34, 19, 35, 21, 36, 18, 19, 23, 22, 37, 38, 39, 22, 40, 42, 43, 44, 26, 27, 28, 29, 45, 30, 46, 31, 47, 32, 48, 32, 49, 50 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 100303, 10, -4 }, { 108964, 10, -4 }, { 64617, 10, -4 }, { 103964, 10, -4 }, { 113964, 10, -4 }, { 82983, 10, -4 }, { 100303, 10, -4 }, { 74323, 10, -4 }, { 56527, 10, -4 }, { 117624, 10, -4 }, { 100303, 10, -4 }, { 91643, 10, -4 }, { 117624, 10, -4 }, { 126284, 10, -4 }, { 108964, 10, -4 }, { 134944, 10, -4 }, { 91643, 10, -4 }, { 126284, 10, -4 }, { 134944, 10, -4 }, { 82983, 10, -4 }, { 108964, 10, -4 }, { 100303, 10, -4 }, { 143605, 10, -4 }, { 65662, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 54836, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 94934, 10, -4 }, { 112255, 10, -4 }, { 126284, 10, -4 }, { 114333, 10, -4 }, { 86274, 10, -4 }, { 126284, 10, -4 }, { 140314, 10, -4 }, { 114333, 10, -4 }, { 74323, 10, -4 }, { 146705, 10, -4 }, { 148974, 10, -4 }, { 140505, 10, -4 }, { 52314, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { -325, 10, -2 }, { 125, 10, -2 }, { 7445, 10, -4 }, { 2116, 10, -3 }, { 384, 10, -3 }, { 75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -6567, 10, -4 }, { 175, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { 864, 10, -4 }, { -181, 10, -4 }, { 9524, 10, -4 }, { 7909, 10, -4 }, { -9317, 10, -4 }, { 6864, 10, -4 }, { -10362, 10, -4 }, { -2272, 10, -4 }, { 106, 10, -2 }, { 306, 10, -2 }, { 63, 10, -2 }, { -44, 10, -2 }, { -206, 10, -2 }, { 387, 10, -2 }, { 144, 10, -2 }, { -206, 10, -2 }, { -137, 10, -2 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 }, { 15188, 10, -4 }, { 13573, 10, -4 }, { -14333, 10, -4 }, { 1188, 10, -3 }, { -16026, 10, -4 }, { -292, 10, -3 } }, 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 }, aid1 { 3, 3, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 21, 25, 26, 26, 28, 29, 30, 31 }, aid2 { 24, 27, 24, 25, 13, 14, 12, 15, 17, 18, 19, 21, 18, 19, 22, 22, 27, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 733, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 6 }, { 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 '00000371E07B30006400000000000000000000000001600000003060 C000000000000001D400001E06104000000C0A85DE20B3D192C8100AAC0325727470C2F0B9650F 3909883D3066D88820BAA1DF9184218868910208C9E71888808E10004020000200002000804000 040000000000000000'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 "5-chloro-N-(4-phenylthiazol-2-yl)-2-(p-tolylsulfonylamino) benzamide" }, { 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 "5-chloro-2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-2-t hiazolyl)benzamide" }, { 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 "5-chloro-2-[(4-methylphenyl)sulfonylamino]-N-(4-phe nyl-1,3-thiazol-2-yl)benzamide" }, { 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 "5-chloro-2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3 -thiazol-2-yl)benzamide" }, { 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 "5-chloranyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl- 1,3-thiazol-2-yl)benzamide" }, { 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 "5-chloro-N-(4-phenylthiazol-2-yl)-2-(tosylamino)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H18ClN3O3S2/c1-15-7-10-18(11-8-15)32(29,30)27- 20-12-9-17(24)13-19(20)22(28)26-23-25-21(14-31-23)16-5-3-2-4-6-16/h2-14,27H,1H 3,(H,25,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LJHBVZCVLZCGEX-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 { 59, 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 "483.0478115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H18ClN3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)NC3=NC(=CS3) C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)NC3=NC(=CS3) C4=CC=CC=C4" }, { 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 { 125, 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 "483.0478115" } }, count { heavy-atom 32, 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 } } }