PC-Compounds ::= { { id { id cid 53347893 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { s, s, f, f, f, f, f, f, o, o, o, 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, 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, 4, 5, 6, 7, 8, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 40, 40, 40, 41 }, aid2 { 9, 10, 15, 24, 28, 33, 31, 31, 31, 41, 41, 41, 23, 39, 40, 42, 65, 42, 18, 21, 23, 28, 52, 28, 32, 19, 23, 43, 20, 44, 45, 22, 46, 47, 22, 48, 49, 50, 51, 25, 26, 27, 53, 29, 54, 30, 31, 30, 55, 56, 33, 34, 57, 35, 36, 37, 58, 38, 59, 39, 60, 39, 61, 62, 63, 64, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, 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, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 15, top 23, bottom 19, below 43, parity counterclockwise, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 25981, 10, -4 }, { 69757, 10, -4 }, { 0, 10, 0 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 3624, 10, -3 }, { 399, 10, -2 }, { 499, 10, -2 }, { 35981, 10, -4 }, { 15981, 10, -4 }, { 43301, 10, -4 }, { 87718, 10, -4 }, { 6222, 10, -3 }, { 5356, 10, -3 }, { 25981, 10, -4 }, { 51962, 10, -4 }, { 61667, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 43301, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 60622, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 71448, 10, -4 }, { 76448, 10, -4 }, { 75516, 10, -4 }, { 85461, 10, -4 }, { 69638, 10, -4 }, { 89528, 10, -4 }, { 73705, 10, -4 }, { 83651, 10, -4 }, { 97663, 10, -4 }, { 449, 10, -2 }, { 5356, 10, -3 }, { 34641, 10, -4 }, { 40747, 10, -4 }, { 36762, 10, -4 }, { 29966, 10, -4 }, { 21996, 10, -4 }, { 11215, 10, -4 }, { 152, 10, -2 }, { 152, 10, -2 }, { 11215, 10, -4 }, { 51962, 10, -4 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 25981, 10, -4 }, { 82615, 10, -4 }, { 89105, 10, -4 }, { 63472, 10, -4 }, { 95694, 10, -4 }, { 70061, 10, -4 }, { 97015, 10, -4 }, { 103829, 10, -4 }, { 98311, 10, -4 }, { 6759, 10, -3 } }, y { { 45778, 10, -4 }, { 59845, 10, -4 }, { 10778, 10, -4 }, { 7117, 10, -4 }, { 24438, 10, -4 }, { 104187, 10, -4 }, { 117847, 10, -4 }, { 100527, 10, -4 }, { 45778, 10, -4 }, { 45778, 10, -4 }, { 45778, 10, -4 }, { 7211, 10, -4 }, { 109187, 10, -4 }, { 124187, 10, -4 }, { 55778, 10, -4 }, { 60778, 10, -4 }, { 45832, 10, -4 }, { 60778, 10, -4 }, { 70778, 10, -4 }, { 75778, 10, -4 }, { 60778, 10, -4 }, { 70778, 10, -4 }, { 55778, 10, -4 }, { 35778, 10, -4 }, { 30778, 10, -4 }, { 30778, 10, -4 }, { 20778, 10, -4 }, { 55778, 10, -4 }, { 20778, 10, -4 }, { 15778, 10, -4 }, { 15778, 10, -4 }, { 43753, 10, -4 }, { 52413, 10, -4 }, { 34618, 10, -4 }, { 33572, 10, -4 }, { 26528, 10, -4 }, { 24437, 10, -4 }, { 17392, 10, -4 }, { 16347, 10, -4 }, { 6166, 10, -4 }, { 109187, 10, -4 }, { 114187, 10, -4 }, { 54578, 10, -4 }, { 69701, 10, -4 }, { 76604, 10, -4 }, { 80527, 10, -4 }, { 80527, 10, -4 }, { 61854, 10, -4 }, { 54951, 10, -4 }, { 76604, 10, -4 }, { 69701, 10, -4 }, { 66978, 10, -4 }, { 33878, 10, -4 }, { 33878, 10, -4 }, { 17678, 10, -4 }, { 9577, 10, -4 }, { 53062, 10, -4 }, { 38588, 10, -4 }, { 27176, 10, -4 }, { 23789, 10, -4 }, { 12376, 10, -4 }, { 0, 10, 0 }, { 5518, 10, -4 }, { 12332, 10, -4 }, { 112287, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 17, 17, 18, 24, 24, 25, 26, 27, 29, 32, 34, 34, 35, 36, 37, 38 }, aid2 { 28, 33, 28, 32, 23, 25, 26, 27, 29, 30, 30, 33, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 914, 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 15 }, { 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 '00000371E07B39C06000000000000000000000000001600000003C60 8000000000000001D000001F04104800000C2CC5DE16B39F92C8160AAC0325F27C70C2F8B9612A 3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000080000000004000010000 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 "(2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-[3-(trifluorome thyl)phenyl]sulfonyl-piperidine-2-carboxamide;2,2,2-trifluoroacetic acid" }, { 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 "(2R)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-1-[3-(trifluorome thyl)phenyl]sulfonyl-2-piperidinecarboxamide;2,2,2-trifluoroacetic acid" }, { 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 "(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl ]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide;2,2,2-trifluor oacetic acid" }, { 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 "(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(triflu oromethyl)phenyl]sulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid" }, { 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 "(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[3-(triflu oromethyl)phenyl]sulfonyl-piperidine-2-carboxamide;2,2,2-tris(fluoranyl)ethano ic acid" }, { 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 "(2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-[3-(trifluorome thyl)phenyl]sulfonyl-pipecolinamide;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H22F3N3O4S2.C2HF3O2/c1-33-17-10-8-15(9-11-17)1 9-14-34-22(27-19)28-21(30)20-7-2-3-12-29(20)35(31,32)18-6-4-5-16(13-18)23(24,2 5)26;3-2(4,5)1(6)7/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,27,28,30);(H,6,7)/t20 -;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JXKUBXFDWYJMHL-VEIFNGETSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "639.09324678" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H23F6N3O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "639.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC( =C4)C(F)(F)F.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC =CC(=C4)C(F)(F)F.C(=O)(C(F)(F)F)O" }, { 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 { 163, 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 "639.09324678" } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }