PC-Compounds ::= { { id { id cid 5310173 }, 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 }, element { s, s, o, o, n, n, 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, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 3, 4, 5, 14, 19, 20, 17, 33, 18, 20, 8, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 12, 13, 15, 14, 30, 16, 16, 31, 32, 18, 34, 35, 19, 36, 21, 37, 38, 39 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 61808, 10, -4 }, { 2, 10, 0 }, { 56808, 10, -4 }, { 66808, 10, -4 }, { 53147, 10, -4 }, { 34782, 10, -4 }, { 105788, 10, -4 }, { 105788, 10, -4 }, { 96728, 10, -4 }, { 96728, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 20933, 10, -4 }, { 107879, 10, -4 }, { 111897, 10, -4 }, { 111897, 10, -4 }, { 107879, 10, -4 }, { 92682, 10, -4 }, { 100664, 10, -4 }, { 100664, 10, -4 }, { 92682, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 65098, 10, -4 }, { 53147, 10, -4 }, { 48472, 10, -4 }, { 40502, 10, -4 }, { 25402, 10, -4 }, { 15269, 10, -4 }, { 18411, 10, -4 }, { 26597, 10, -4 } }, y { { 2907, 10, -4 }, { -5457, 10, -4 }, { 11567, 10, -4 }, { -5754, 10, -4 }, { -2093, 10, -4 }, { -12039, 10, -4 }, { 7698, 10, -4 }, { 18115, 10, -4 }, { 256, 10, -3 }, { 23253, 10, -4 }, { 7907, 10, -4 }, { 17907, 10, -4 }, { 2907, 10, -4 }, { 7907, 10, -4 }, { 22907, 10, -4 }, { 17907, 10, -4 }, { 2907, 10, -4 }, { -2093, 10, -4 }, { 1974, 10, -4 }, { -14118, 10, -4 }, { -23253, 10, -4 }, { 1862, 10, -4 }, { 8759, 10, -4 }, { 17054, 10, -4 }, { 23952, 10, -4 }, { -2138, 10, -4 }, { -223, 10, -3 }, { 28043, 10, -4 }, { 27951, 10, -4 }, { -3293, 10, -4 }, { 29107, 10, -4 }, { 21007, 10, -4 }, { -8293, 10, -4 }, { 7656, 10, -4 }, { 7656, 10, -4 }, { 8038, 10, -4 }, { -20731, 10, -4 }, { -28917, 10, -4 }, { -25775, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 11, 11, 12, 13, 14, 15, 18 }, aid2 { 19, 20, 18, 20, 12, 13, 15, 14, 16, 16, 19 } } } } } }, 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 { 449, 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 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 4 }, { 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 '00000371E07330006000000000000000000000000001600000003060 00000000000000C1C000001C04104000000C08C55E04B2819248100AA40324624470C2F0B0610A 3808889C102488086022A01110902000208000A888070080800E90000080001000002000010000 200000000000000000'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 "N-[(2-methylthiazol-4-yl)methyl]tetralin-6-sulfonamide" }, { 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 "N-[(2-methyl-4-thiazolyl)methyl]-5,6,7,8-tetrahydronaphtha lene-2-sulfonamide" }, { 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 "N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetra hydronaphthalene-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 "N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydrona phthalene-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 "N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydrona phthalene-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 "N-[(2-methylthiazol-4-yl)methyl]tetralin-6-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H18N2O2S2/c1-11-17-14(10-20-11)9-16-21(18,19)1 5-7-6-12-4-2-3-5-13(12)8-15/h6-8,10,16H,2-5,9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PHQRUHIINMVRER-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 { 32, 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 "322.08097017" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H18N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CS1)CNS(=O)(=O)C2=CC3=C(CCCC3)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CS1)CNS(=O)(=O)C2=CC3=C(CCCC3)C=C2" }, { 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 { 957, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.08097017" } }, count { heavy-atom 21, 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 } } }