PC-Compounds ::= { { id { id cid 2123690 }, 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 }, element { cl, s, s, o, o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 28, 7, 8, 10, 22, 22, 28, 14, 15, 16, 21, 19, 23, 11, 12, 13, 18, 39, 14, 29, 30, 15, 31, 32, 16, 17, 33, 34, 35, 36, 20, 19, 37, 19, 20, 38, 24, 40, 41, 25, 26, 42, 43, 44, 45, 46, 27, 47, 48, 49, 50, 28, 51 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 97734, 10, -4 }, { 63301, 10, -4 }, { 81097, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 73007, 10, -4 }, { 2, 10, 0 }, { 82788, 10, -4 }, { 87788, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 68399, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 8531, 10, -3 } }, y { { 31307, 10, -4 }, { 23988, 10, -4 }, { 2492, 10, -3 }, { -41012, 10, -4 }, { -11012, 10, -4 }, { 8988, 10, -4 }, { 32648, 10, -4 }, { 15328, 10, -4 }, { -21012, 10, -4 }, { 18988, 10, -4 }, { -26012, 10, -4 }, { -26012, 10, -4 }, { -11012, 10, -4 }, { -36012, 10, -4 }, { -36012, 10, -4 }, { -6012, 10, -4 }, { -6012, 10, -4 }, { 8988, 10, -4 }, { 3988, 10, -4 }, { 3988, 10, -4 }, { -6012, 10, -4 }, { 28988, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { 38933, 10, -4 }, { 8988, 10, -4 }, { 41012, 10, -4 }, { 32352, 10, -4 }, { -20186, 10, -4 }, { -27089, 10, -4 }, { -27089, 10, -4 }, { -20186, 10, -4 }, { -34936, 10, -4 }, { -41838, 10, -4 }, { -41838, 10, -4 }, { -34936, 10, -4 }, { -9112, 10, -4 }, { 7088, 10, -4 }, { 22088, 10, -4 }, { -1263, 10, -4 }, { -1263, 10, -4 }, { -762, 10, -4 }, { -762, 10, -4 }, { -16382, 10, -4 }, { -14112, 10, -4 }, { -5643, 10, -4 }, { 43082, 10, -4 }, { 14357, 10, -4 }, { 12088, 10, -4 }, { 3618, 10, -4 }, { 46676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 13, 13, 16, 17, 18, 18, 22, 25, 27 }, aid2 { 22, 28, 16, 17, 20, 19, 19, 20, 25, 27, 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 { 585, 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 1 }, { 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 8 }, { 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 '00000371E07B38006400000000000000000000000001200000003C40 0000000000000001C000001E0610400000080EE1D02632C78340040A840024424070C30990212F 104888180F6E880E2622E5B29B873828E6D019F8E807D050030001008002000010000201000400 002000000000000000'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-(2,5-diethoxy-4-morpholino-phenyl)thiophene-2-s ulfonamide" }, { 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-N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-2-thioph enesulfonamide" }, { 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-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)thi ophene-2-sulfonamide" }, { 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-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)thiophene- 2-sulfonamide" }, { 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-N-(2,5-diethoxy-4-morpholin-4-yl-phenyl)thioph ene-2-sulfonamide" }, { 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-(2,5-diethoxy-4-morpholino-phenyl)thiophene-2-s ulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H23ClN2O5S2/c1-3-25-15-12-14(21-7-9-24-10-8-21 )16(26-4-2)11-13(15)20-28(22,23)18-6-5-17(19)27-18/h5-6,11-12,20H,3-4,7-10H2,1 -2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HSKMWGCLXVVBST-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 { 38, 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 "446.0736919" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23ClN2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC(=C(C=C1NS(=O)(=O)C2=CC=C(S2)Cl)OCC)N3CCOCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC(=C(C=C1NS(=O)(=O)C2=CC=C(S2)Cl)OCC)N3CCOCC3" }, { 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 { 114, 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 "446.0736919" } }, 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 } } }