PC-Compounds ::= { { id { id cid 70680658 }, 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 }, element { s, s, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 23, 24, 24, 24 }, aid2 { 4, 5, 7, 14, 12, 13, 21, 22, 23, 10, 11, 20, 22, 22, 23, 38, 12, 25, 26, 13, 27, 28, 29, 30, 31, 32, 15, 16, 18, 33, 19, 34, 18, 19, 20, 35, 36, 21, 37, 24, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 40, 41 }, conformers { { x { { 3, 10, 0 }, { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 26865, 10, -4 }, { 3, 10, 0 }, { 3809, 10, -3 }, { 40878, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2191, 10, -3 }, { 35, 10, -1 }, { 3681, 10, -3 }, { 42688, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 16013, 10, -4 }, { 47044, 10, -4 }, { 37672, 10, -4 }, { 46333, 10, -4 }, { 47704, 10, -4 } }, y { { 25352, 10, -4 }, { 55352, 10, -4 }, { -30036, 10, -4 }, { 25352, 10, -4 }, { 25352, 10, -4 }, { -48307, 10, -4 }, { 35352, 10, -4 }, { -20526, 10, -4 }, { -38126, 10, -4 }, { 40352, 10, -4 }, { 40352, 10, -4 }, { 50352, 10, -4 }, { 50352, 10, -4 }, { 15352, 10, -4 }, { 10352, 10, -4 }, { 10352, 10, -4 }, { -4648, 10, -4 }, { 352, 10, -4 }, { 352, 10, -4 }, { -14648, 10, -4 }, { -20526, 10, -4 }, { -30036, 10, -4 }, { -47262, 10, -4 }, { -55352, 10, -4 }, { 41429, 10, -4 }, { 34526, 10, -4 }, { 34526, 10, -4 }, { 41429, 10, -4 }, { 56178, 10, -4 }, { 49276, 10, -4 }, { 49276, 10, -4 }, { 56178, 10, -4 }, { 13452, 10, -4 }, { 13452, 10, -4 }, { -2748, 10, -4 }, { -2748, 10, -4 }, { -1861, 10, -3 }, { -37478, 10, -4 }, { -58996, 10, -4 }, { -60368, 10, -4 }, { -51708, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 14, 14, 15, 16, 17, 17, 20 }, aid2 { 21, 22, 20, 22, 15, 16, 18, 19, 18, 19, 21 } } } } } }, 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 { 538, 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 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 '00000371E07330006000000000000000000000000001600000003C40 0000000000000001C000001E04104000000C08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883C3824988820A2A09911842008689102A888271080800E10000000000000002000000000 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 "N-[4-(4-thiomorpholinosulfonylphenyl)thiazol-2-yl]acetamide" }, { 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-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-2-thiazolyl]acet amide" }, { 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-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiaz ol-2-yl]acetamide" }, { 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-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl ]acetamide" }, { 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-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl ]ethanamide" }, { 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-[4-(4-thiomorpholinosulfonylphenyl)thiazol-2-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H17N3O3S3/c1-11(19)16-15-17-14(10-23-15)12-2-4 -13(5-3-12)24(20,21)18-6-8-22-9-7-18/h2-5,10H,6-9H2,1H3,(H,16,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HLZOPYLGLSPNKN-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 "383.04320493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H17N3O3S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCSCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCSCC3" }, { 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 { 141, 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 "383.04320493" } }, count { heavy-atom 24, 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 } } }