PC-Compounds ::= { { id { id cid 70680649 }, 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, 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, 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, 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, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 27, 27, 27 }, aid2 { 4, 5, 7, 14, 12, 13, 25, 26, 24, 10, 11, 20, 26, 24, 26, 50, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 15, 16, 18, 36, 19, 37, 18, 19, 20, 38, 39, 25, 22, 23, 40, 41, 24, 42, 43, 27, 44, 45, 46, 47, 48, 49 }, 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, 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 }, 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 }, { 38621, 10, -4 }, { 42688, 10, -4 }, { 44499, 10, -4 }, { 3681, 10, -3 }, { 2191, 10, -3 }, { 35, 10, -1 }, { 40432, 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 }, { 33481, 10, -4 }, { 34314, 10, -4 }, { 47828, 10, -4 }, { 46995, 10, -4 }, { 49639, 10, -4 }, { 48806, 10, -4 }, { 16013, 10, -4 }, { 34768, 10, -4 }, { 3791, 10, -3 }, { 46095, 10, -4 }, { 47044, 10, -4 } }, y { { 38533, 10, -4 }, { 68533, 10, -4 }, { -16856, 10, -4 }, { 38533, 10, -4 }, { 38533, 10, -4 }, { -35127, 10, -4 }, { 48533, 10, -4 }, { -7345, 10, -4 }, { -24946, 10, -4 }, { 53533, 10, -4 }, { 53533, 10, -4 }, { 63533, 10, -4 }, { 63533, 10, -4 }, { 28533, 10, -4 }, { 23533, 10, -4 }, { 23533, 10, -4 }, { 8533, 10, -4 }, { 13533, 10, -4 }, { 13533, 10, -4 }, { -1467, 10, -4 }, { -51307, 10, -4 }, { -42172, 10, -4 }, { -59397, 10, -4 }, { -34081, 10, -4 }, { -7345, 10, -4 }, { -16856, 10, -4 }, { -68533, 10, -4 }, { 54609, 10, -4 }, { 47706, 10, -4 }, { 47706, 10, -4 }, { 54609, 10, -4 }, { 69359, 10, -4 }, { 62456, 10, -4 }, { 62456, 10, -4 }, { 69359, 10, -4 }, { 26633, 10, -4 }, { 26633, 10, -4 }, { 10433, 10, -4 }, { 10433, 10, -4 }, { -4784, 10, -3 }, { -55767, 10, -4 }, { -45639, 10, -4 }, { -37712, 10, -4 }, { -62864, 10, -4 }, { -54937, 10, -4 }, { -5429, 10, -4 }, { -66011, 10, -4 }, { -74197, 10, -4 }, { -71054, 10, -4 }, { -24298, 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 { 25, 26, 20, 26, 15, 16, 18, 19, 18, 19, 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 { 582, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07B30006000000000000000000000000001600000003C40 0000000000000001C000001E04104000000C08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A09911842008689102A888271880800E10000000000000002000000000 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-thiomorpholinosulfonylphenyl)thiazol-2-yl]pentanam ide" }, { 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-thiomorpholin-4-ylsulfonylphenyl)-2-thiazolyl]pent anamide" }, { 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-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiaz ol-2-yl]pentanamide" }, { 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-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl ]pentanamide" }, { 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-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl ]pentanamide" }, { 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-thiomorpholinosulfonylphenyl)thiazol-2-yl]valerami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H23N3O3S3/c1-2-3-4-17(22)20-18-19-16(13-26-18) 14-5-7-15(8-6-14)27(23,24)21-9-11-25-12-10-21/h5-8,13H,2-4,9-12H2,1H3,(H,19,20 ,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NXORADBDPURJNI-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 { 31, 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 "425.09015512" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H23N3O3S3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "425.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(=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 "2021.10.14" }, value sval "CCCCC(=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 "2021.10.14" }, value fval { 141, 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 "425.09015512" } }, count { heavy-atom 27, 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 } } }