PC-Compounds ::= { { id { id cid 24979324 }, 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 }, element { s, s, f, f, f, 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, h, h, h, h, h, 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, 6, 7, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 8, 9, 10, 24, 23, 32, 35, 35, 35, 25, 26, 18, 16, 17, 19, 21, 22, 18, 20, 48, 14, 15, 18, 36, 16, 37, 38, 17, 39, 40, 41, 42, 43, 44, 20, 23, 45, 46, 47, 25, 49, 50, 26, 51, 52, 27, 28, 29, 53, 54, 55, 56, 31, 57, 30, 58, 33, 59, 34, 35, 32, 60, 61, 34, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 19, above 11, top 20, bottom 23, below 45, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 45981, 10, -4 }, { 71391, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 55211, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 5135, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 63301, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 6001, 10, -3 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 49315, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 54657, 10, -4 }, { 71946, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 } }, y { { -23364, 10, -4 }, { 52514, 10, -4 }, { -58364, 10, -4 }, { -62024, 10, -4 }, { -44704, 10, -4 }, { 21636, 10, -4 }, { 21636, 10, -4 }, { -23364, 10, -4 }, { -23364, 10, -4 }, { -13364, 10, -4 }, { 31636, 10, -4 }, { 21636, 10, -4 }, { 6636, 10, -4 }, { 1636, 10, -4 }, { 1636, 10, -4 }, { -8364, 10, -4 }, { -8364, 10, -4 }, { 16636, 10, -4 }, { 36636, 10, -4 }, { 31636, 10, -4 }, { 36636, 10, -4 }, { 21636, 10, -4 }, { 46636, 10, -4 }, { -33364, 10, -4 }, { 31636, 10, -4 }, { 16636, 10, -4 }, { 52514, 10, -4 }, { -38364, 10, -4 }, { -38364, 10, -4 }, { -48364, 10, -4 }, { 62024, 10, -4 }, { 62024, 10, -4 }, { -48364, 10, -4 }, { -53364, 10, -4 }, { -53364, 10, -4 }, { 9736, 10, -4 }, { 559, 10, -4 }, { 7462, 10, -4 }, { 7462, 10, -4 }, { 559, 10, -4 }, { -1419, 10, -3 }, { -7287, 10, -4 }, { -7287, 10, -4 }, { -1419, 10, -3 }, { 30436, 10, -4 }, { 37462, 10, -4 }, { 30559, 10, -4 }, { 18536, 10, -4 }, { 41385, 10, -4 }, { 41385, 10, -4 }, { 22713, 10, -4 }, { 1581, 10, -3 }, { 30559, 10, -4 }, { 37462, 10, -4 }, { 11886, 10, -4 }, { 11886, 10, -4 }, { 50598, 10, -4 }, { -35264, 10, -4 }, { -35264, 10, -4 }, { 6704, 10, -3 }, { 6704, 10, -3 }, { -51464, 10, -4 }, { -59564, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 19, 23, 24, 24, 27, 28, 29, 30, 31, 33 }, aid2 { 23, 32, 20, 27, 28, 29, 31, 30, 33, 34, 32, 34 } } } } } }, 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 { 81, 10, 1 } }, { 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 10 }, { 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 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 "2021.05.07" }, value binary '00000371E07B39806000000000000000000000000001200000003C58 8000000000000001C000001F04104000000D28E5D816B00183C0040A8C0221521070C300902008 104888990804880A6032A09111972008609600B888071480000E00000080000000000000010000 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-[2-morpholino-2-(2-thienyl)ethyl]-1-[3-(trifluoromethyl) phenyl]sulfonyl-piperidine-4-carboxamide" }, { 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-(4-morpholinyl)-2-thiophen-2-ylethyl]-1-[3-(trifluoro methyl)phenyl]sulfonyl-4-piperidinecarboxamide" }, { 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-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(tri fluoromethyl)phenyl]sulfonylpiperidine-4-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 "N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-[3-(trifluorom ethyl)phenyl]sulfonylpiperidine-4-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 "N-(2-morpholin-4-yl-2-thiophen-2-yl-ethyl)-1-[3-(trifluoro methyl)phenyl]sulfonyl-piperidine-4-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-[2-morpholino-2-(2-thienyl)ethyl]-1-[3-(trifluoromethyl) phenyl]sulfonyl-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H28F3N3O4S2/c24-23(25,26)18-3-1-4-19(15-18)35( 31,32)29-8-6-17(7-9-29)22(30)27-16-20(21-5-2-14-34-21)28-10-12-33-13-11-28/h1- 5,14-15,17,20H,6-13,16H2,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XDVOTIHQLQQIPJ-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 { 26, 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 "531.14733322" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H28F3N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "531.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)NCC(C2=CC=CS2)N3CCOCC3)S(=O)(=O)C4=CC=CC(=C4 )C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)NCC(C2=CC=CS2)N3CCOCC3)S(=O)(=O)C4=CC=CC(=C4 )C(F)(F)F" }, { 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 "531.14733322" } }, count { heavy-atom 35, 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 } } }