PC-Compounds ::= { { id { id cid 66890276 }, 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 }, element { 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 2, 3, 5, 8, 14, 19, 33, 14, 37, 38, 24, 26, 9, 10, 11, 12, 14, 27, 13, 28, 29, 15, 30, 16, 31, 17, 18, 16, 32, 34, 20, 35, 21, 36, 23, 24, 22, 39, 22, 40, 41, 25, 42, 43, 26, 44, 45 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 11, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 14, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 5635, 10, -3 }, { 5135, 10, -3 }, { 6135, 10, -3 }, { 34029, 10, -4 }, { 66198, 10, -4 }, { 25369, 10, -4 }, { 75634, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4635, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 41351, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4635, 10, -3 }, { 3135, 10, -3 }, { 72626, 10, -4 }, { 4135, 10, -3 }, { 2635, 10, -3 }, { 31351, 10, -4 }, { 82474, 10, -4 }, { 69206, 10, -4 }, { 88902, 10, -4 }, { 85482, 10, -4 }, { 3959, 10, -3 }, { 4015, 10, -3 }, { 5172, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 68319, 10, -4 }, { 5135, 10, -3 }, { 5255, 10, -3 }, { 2825, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 4445, 10, -3 }, { 2015, 10, -3 }, { 28251, 10, -4 }, { 84595, 10, -4 }, { 631, 10, -2 }, { 95008, 10, -4 }, { 89467, 10, -4 } }, y { { 134, 10, -3 }, { 1, 10, 0 }, { 1, 10, 0 }, { -2732, 10, -3 }, { -397, 10, -4 }, { -12321, 10, -4 }, { 24321, 10, -4 }, { -7321, 10, -4 }, { -12321, 10, -4 }, { 134, 10, -3 }, { -12321, 10, -4 }, { -22321, 10, -4 }, { 1, 10, 0 }, { -17321, 10, -4 }, { -22321, 10, -4 }, { -27321, 10, -4 }, { 1866, 10, -3 }, { 1, 10, 0 }, { 7263, 10, -4 }, { 2732, 10, -3 }, { 1866, 10, -3 }, { 27321, 10, -4 }, { 5527, 10, -4 }, { 1666, 10, -3 }, { 13187, 10, -4 }, { 22584, 10, -4 }, { -6951, 10, -4 }, { 134, 10, -3 }, { 4439, 10, -4 }, { -9221, 10, -4 }, { -25421, 10, -4 }, { -25421, 10, -4 }, { -6223, 10, -4 }, { -33521, 10, -4 }, { 1866, 10, -3 }, { 4631, 10, -4 }, { -15421, 10, -4 }, { -6121, 10, -4 }, { 32689, 10, -4 }, { 18661, 10, -4 }, { 3269, 10, -3 }, { -299, 10, -4 }, { 17737, 10, -4 }, { 12111, 10, -4 }, { 27334, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 13, 13, 17, 18, 19, 19, 20, 21, 23, 25 }, aid2 { 24, 26, 10, 14, 17, 18, 20, 21, 23, 24, 22, 22, 25, 26 } } } } } }, 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 { 662, 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 5 }, { 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 '00000371E07B30004000000000000000000000000000000000003C40 8000000000000001C000001E04104000000D08C1DA043CC092481002A80235775470C280203112 2008D8213874980860F2C09191942008609000C8C8071888C08E80000000000000000000000000 000000000000000000'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 "6-benzyl-6-(3-pyridylsulfamoyl)cyclohexa-2,4-diene-1-carbo xamide" }, { 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 "6-(phenylmethyl)-6-(3-pyridinylsulfamoyl)-1-cyclohexa-2,4- dienecarboxamide" }, { 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 "6-benzyl-6-(pyridin-3-ylsulfamoyl)cyclohexa-2,4-diene-1-ca rboxamide" }, { 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 "6-benzyl-6-(pyridin-3-ylsulfamoyl)cyclohexa-2,4-diene-1-ca rboxamide" }, { 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 "6-(phenylmethyl)-6-(pyridin-3-ylsulfamoyl)cyclohexa-2,4-di ene-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 "6-benzyl-6-(3-pyridylsulfamoyl)cyclohexa-2,4-diene-1-carbo xamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H19N3O3S/c20-18(23)17-10-4-5-11-19(17,13-15-7- 2-1-3-8-15)26(24,25)22-16-9-6-12-21-14-16/h1-12,14,17,22H,13H2,(H2,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LYZXBXUKXZJYER-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 { 17, 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 "369.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC2(C=CC=CC2C(=O)N)S(=O)(=O)NC3=CN=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC2(C=CC=CC2C(=O)N)S(=O)(=O)NC3=CN=CC=C3" }, { 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 { 111, 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 "369.11471265" } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }