PC-Compounds ::= { { id { id cid 70680644 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 4, 5, 7, 17, 16, 26, 15, 15, 16, 40, 18, 19, 16, 20, 10, 11, 15, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 37, 38, 39, 22, 23, 27, 41, 42, 28, 43, 44, 21, 26, 24, 25, 24, 45, 25, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, 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, single, single, double, double, single, single, single, double, single, 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 }, conformers { { x { { 3, 10, 0 }, { 25, 10, -1 }, { 26865, 10, -4 }, { 4, 10, 0 }, { 2, 10, 0 }, { 40878, 10, -4 }, { 3, 10, 0 }, { 3809, 10, -3 }, { 42688, 10, -4 }, { 38621, 10, -4 }, { 52634, 10, -4 }, { 44499, 10, -4 }, { 58511, 10, -4 }, { 54444, 10, -4 }, { 3681, 10, -3 }, { 35, 10, -1 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 2191, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 36522, 10, -4 }, { 33481, 10, -4 }, { 34314, 10, -4 }, { 58206, 10, -4 }, { 50925, 10, -4 }, { 38926, 10, -4 }, { 46208, 10, -4 }, { 63651, 10, -4 }, { 62818, 10, -4 }, { 54012, 10, -4 }, { 6046, 10, -3 }, { 47044, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 16013, 10, -4 }, { 2754, 10, -3 }, { 2134, 10, -3 }, { 1514, 10, -3 }, { 4486, 10, -3 }, { 3866, 10, -3 }, { 3246, 10, -3 } }, y { { 36465, 10, -4 }, { -18924, 10, -4 }, { -37194, 10, -4 }, { 36465, 10, -4 }, { 36465, 10, -4 }, { -27014, 10, -4 }, { 46465, 10, -4 }, { -9413, 10, -4 }, { -44239, 10, -4 }, { -53375, 10, -4 }, { -43194, 10, -4 }, { -61465, 10, -4 }, { -51284, 10, -4 }, { -6042, 10, -3 }, { -36149, 10, -4 }, { -18924, 10, -4 }, { 26465, 10, -4 }, { 51465, 10, -4 }, { 51465, 10, -4 }, { -3535, 10, -4 }, { 6465, 10, -4 }, { 21465, 10, -4 }, { 21465, 10, -4 }, { 11465, 10, -4 }, { 11465, 10, -4 }, { -9413, 10, -4 }, { 61465, 10, -4 }, { 61465, 10, -4 }, { -44887, 10, -4 }, { -49908, 10, -4 }, { -57835, 10, -4 }, { -40476, 10, -4 }, { -37234, 10, -4 }, { -64183, 10, -4 }, { -67425, 10, -4 }, { -54751, 10, -4 }, { -46824, 10, -4 }, { -66604, 10, -4 }, { -6192, 10, -3 }, { -26366, 10, -4 }, { 52542, 10, -4 }, { 45639, 10, -4 }, { 45639, 10, -4 }, { 52542, 10, -4 }, { 24565, 10, -4 }, { 24565, 10, -4 }, { 8365, 10, -4 }, { 8365, 10, -4 }, { -7497, 10, -4 }, { 61465, 10, -4 }, { 67665, 10, -4 }, { 61465, 10, -4 }, { 61465, 10, -4 }, { 67665, 10, -4 }, { 61465, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 17, 17, 20, 21, 21, 22, 23 }, aid2 { 16, 26, 16, 20, 22, 23, 26, 24, 25, 24, 25 } } } } } }, 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 { 605, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07B30006000000000000000000000000001600000003060 0000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271888808E10000000000000002000000000 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 "N-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]cyclohexanec arboxamide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]-2-thiazolyl]cyclohexanec arboxamide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl] cyclohexanecarboxamide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohe xanecarboxamide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohe xanecarboxamide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]cyclohexanec arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H27N3O3S2/c1-3-23(4-2)28(25,26)17-12-10-15(11- 13-17)18-14-27-20(21-18)22-19(24)16-8-6-5-7-9-16/h10-14,16H,3-9H2,1-2H3,(H,21, 22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VJSMSSMDKQDBIM-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 { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "421.14938408" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H27N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "421.6" }, { 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)C2=CSC(=N2)NC(=O)C3CCCCC3" }, { 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)C2=CSC(=N2)NC(=O)C3CCCCC3" }, { 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 { 116, 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 "421.14938408" } }, 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 } } }