PC-Compounds ::= { { id { id cid 56111415 }, 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 { 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, c, 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, 2, 2, 2, 2, 3, 4, 4, 5, 5, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 24, 27, 6, 7, 9, 27, 17, 20, 25, 22, 25, 17, 23, 41, 49, 50, 11, 12, 16, 17, 13, 29, 30, 14, 31, 32, 15, 33, 34, 15, 35, 36, 37, 38, 18, 19, 20, 39, 21, 40, 22, 22, 42, 24, 43, 44, 26, 45, 46, 28, 47, 28, 48 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 51945, 10, -4 }, { 34128, 10, -4 }, { 88683, 10, -4 }, { 127134, 10, -4 }, { 127134, 10, -4 }, { 29744, 10, -4 }, { 38512, 10, -4 }, { 75415, 10, -4 }, { 2514, 10, -3 }, { 91691, 10, -4 }, { 96691, 10, -4 }, { 81691, 10, -4 }, { 91691, 10, -4 }, { 76691, 10, -4 }, { 81691, 10, -4 }, { 100351, 10, -4 }, { 85264, 10, -4 }, { 109011, 10, -4 }, { 100351, 10, -4 }, { 117671, 10, -4 }, { 109011, 10, -4 }, { 117671, 10, -4 }, { 68987, 10, -4 }, { 59139, 10, -4 }, { 13297, 10, -3 }, { 54755, 10, -4 }, { 43116, 10, -4 }, { 44852, 10, -4 }, { 10144, 10, -3 }, { 10144, 10, -3 }, { 75864, 10, -4 }, { 82767, 10, -4 }, { 97517, 10, -4 }, { 90614, 10, -4 }, { 71941, 10, -4 }, { 71941, 10, -4 }, { 82767, 10, -4 }, { 75864, 10, -4 }, { 109011, 10, -4 }, { 94982, 10, -4 }, { 73294, 10, -4 }, { 109011, 10, -4 }, { 66867, 10, -4 }, { 74356, 10, -4 }, { 137578, 10, -4 }, { 137578, 10, -4 }, { 57666, 10, -4 }, { 40545, 10, -4 }, { 2, 10, 0 }, { 24708, 10, -4 } }, y { { -12929, 10, -4 }, { -12618, 10, -4 }, { -11191, 10, -4 }, { 3913, 10, -4 }, { -12181, 10, -4 }, { -363, 10, -3 }, { -21606, 10, -4 }, { -58, 10, -4 }, { -17002, 10, -4 }, { 5866, 10, -4 }, { 14526, 10, -4 }, { 5866, 10, -4 }, { 23186, 10, -4 }, { 14526, 10, -4 }, { 23186, 10, -4 }, { 866, 10, -4 }, { -1795, 10, -4 }, { 5866, 10, -4 }, { -9134, 10, -4 }, { 866, 10, -4 }, { -14134, 10, -4 }, { -9134, 10, -4 }, { -7719, 10, -4 }, { -5982, 10, -4 }, { -4134, 10, -4 }, { 3006, 10, -4 }, { -8234, 10, -4 }, { 1614, 10, -4 }, { 10541, 10, -4 }, { 18512, 10, -4 }, { 3745, 10, -4 }, { -24, 10, -3 }, { 25307, 10, -4 }, { 29292, 10, -4 }, { 18512, 10, -4 }, { 10541, 10, -4 }, { 29292, 10, -4 }, { 25307, 10, -4 }, { 12066, 10, -4 }, { -12234, 10, -4 }, { 5768, 10, -4 }, { -20334, 10, -4 }, { -13545, 10, -4 }, { -10819, 10, -4 }, { -8281, 10, -4 }, { 13, 10, -4 }, { 848, 10, -3 }, { 6074, 10, -4 }, { -13534, 10, -4 }, { -23186, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 16, 16, 18, 19, 20, 21, 24, 26, 27 }, aid2 { 24, 27, 18, 19, 20, 21, 22, 22, 26, 28, 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 { 674, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371E07B38006000000000000000000000000001224000003060 0000000000004801C000001E04104000000E04C1D807300F82C0040A8C0221521070C309902028 104888990E8C881D2632A4B51BA4302A64C611AEA80798DCF2CFA0000100000040004000020000 008000000000000000'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 "1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoyl-2-thienyl)methyl] cyclohexanecarboxamide" }, { 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 "1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoyl-2-thiophenyl)meth yl]-1-cyclohexanecarboxamide" }, { 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 "1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoylthiophen-2- yl)methyl]cyclohexane-1-carboxamide" }, { 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 "1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoylthiophen-2-yl)meth yl]cyclohexane-1-carboxamide" }, { 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 "1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoylthiophen-2-yl)meth yl]cyclohexane-1-carboxamide" }, { 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 "1-(1,3-benzodioxol-5-yl)-N-[(5-sulfamoyl-2-thienyl)methyl] cyclohexanecarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N2O5S2/c20-28(23,24)17-7-5-14(27-17)11-21-1 8(22)19(8-2-1-3-9-19)13-4-6-15-16(10-13)26-12-25-15/h4-7,10H,1-3,8-9,11-12H2,( H,21,22)(H2,20,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NBJMGMGZBCOHJR-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.09701415" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)(C2=CC3=C(C=C2)OCO3)C(=O)NCC4=CC=C(S4)S(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)(C2=CC3=C(C=C2)OCO3)C(=O)NCC4=CC=C(S4)S(=O)(=O)N" }, { 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 { 144, 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 "422.09701415" } }, 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 } } }