PC-Compounds ::= { { id { id cid 76045826 }, 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 }, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 3, 4, 6, 15, 18, 24, 14, 9, 12, 14, 18, 40, 18, 23, 10, 14, 31, 11, 32, 33, 13, 34, 35, 13, 36, 37, 38, 39, 16, 17, 19, 41, 20, 42, 21, 43, 21, 44, 22, 45, 46, 47, 24, 25, 48, 26, 27, 28, 49, 29, 50, 30, 51, 30, 52, 53 }, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 14, below 31, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 83548, 10, -4 }, { 39771, 10, -4 }, { 93548, 10, -4 }, { 73548, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 57567, 10, -4 }, { 47861, 10, -4 }, { 74888, 10, -4 }, { 74888, 10, -4 }, { 83548, 10, -4 }, { 92208, 10, -4 }, { 92208, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 74888, 10, -4 }, { 92208, 10, -4 }, { 48907, 10, -4 }, { 74888, 10, -4 }, { 92208, 10, -4 }, { 83548, 10, -4 }, { 83548, 10, -4 }, { 3808, 10, -3 }, { 3308, 10, -3 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 74888, 10, -4 }, { 72767, 10, -4 }, { 68782, 10, -4 }, { 87533, 10, -4 }, { 79562, 10, -4 }, { 94328, 10, -4 }, { 98314, 10, -4 }, { 98314, 10, -4 }, { 94328, 10, -4 }, { 57567, 10, -4 }, { 69518, 10, -4 }, { 97577, 10, -4 }, { 69518, 10, -4 }, { 97577, 10, -4 }, { 77348, 10, -4 }, { 83548, 10, -4 }, { 89748, 10, -4 }, { 26914, 10, -4 }, { 20423, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 39467, 10, -4 }, { 23356, 10, -4 } }, y { { 5, 10, -1 }, { 19067, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { 5055, 10, -4 }, { 2, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { 2976, 10, -4 }, { 11636, 10, -4 }, { -616, 10, -3 }, { -7205, 10, -4 }, { -1425, 10, -3 }, { -1634, 10, -3 }, { -23385, 10, -4 }, { -24431, 10, -4 }, { 138, 10, -2 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 262, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 12284, 10, -4 }, { -2189, 10, -4 }, { -13602, 10, -4 }, { -16989, 10, -4 }, { -28401, 10, -4 }, { -30095, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 15, 15, 16, 17, 19, 20, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 18, 24, 18, 23, 14, 16, 17, 19, 20, 21, 21, 24, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 682, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371E07B30006000000000000000000000000001600000003C60 8000000000000001D000001E04104000000C28C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883DB824988860B2A099319420086891028888271888800E10000000000000002000000000 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-phenylthiazol-2-yl)-1-(p-tolylsulfonyl)piperidine-2-c arboxamide" }, { 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 "1-(4-methylphenyl)sulfonyl-N-(4-phenyl-2-thiazolyl)-2-pipe ridinecarboxamide" }, { 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 "1-(4-methylphenyl)sulfonyl-N-(4-phenyl-1,3-thiazol- 2-yl)piperidine-2-carboxamide" }, { 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 "1-(4-methylphenyl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)pi peridine-2-carboxamide" }, { 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 "1-(4-methylphenyl)sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)pi peridine-2-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 "N-(4-phenylthiazol-2-yl)-1-tosyl-pipecolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O3S2/c1-16-10-12-18(13-11-16)30(27,28)25- 14-6-5-9-20(25)21(26)24-22-23-19(15-29-22)17-7-3-2-4-8-17/h2-4,7-8,10-13,15,20 H,5-6,9,14H2,1H3,(H,23,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FRSADCNODXSJOA-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 { 42, 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 "441.11808395" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=CC=C4" }, { 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 { 116, 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 "441.11808395" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }