PC-Compounds ::= { { id { id cid 46926482 }, 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 }, element { br, s, s, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 6, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 23, 7, 8, 10, 18, 18, 23, 29, 29, 29, 17, 15, 16, 17, 19, 39, 13, 14, 17, 30, 15, 31, 32, 16, 33, 34, 35, 36, 37, 38, 20, 21, 40, 41, 22, 42, 24, 25, 23, 43, 26, 44, 27, 45, 28, 46, 28, 47, 29 }, order { single, double, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 82839, 10, -4 }, { 69179, 10, -4 }, { 79179, 10, -4 }, { 20878, 10, -4 }, { 40878, 10, -4 }, { 22218, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 38968, 10, -4 }, { 48198, 10, -4 }, { 35878, 10, -4 }, { 25878, 10, -4 }, { 56859, 10, -4 }, { 48198, 10, -4 }, { 65519, 10, -4 }, { 56859, 10, -4 }, { 65519, 10, -4 }, { 74179, 10, -4 }, { 36247, 10, -4 }, { 20097, 10, -4 }, { 16112, 10, -4 }, { 45644, 10, -4 }, { 41659, 10, -4 }, { 16112, 10, -4 }, { 20097, 10, -4 }, { 41659, 10, -4 }, { 45644, 10, -4 }, { 44908, 10, -4 }, { 37418, 10, -4 }, { 33432, 10, -4 }, { 44865, 10, -4 }, { 39522, 10, -4 }, { 56859, 10, -4 }, { 42829, 10, -4 }, { 70888, 10, -4 }, { 56859, 10, -4 } }, y { { -58569, 10, -4 }, { -25091, 10, -4 }, { -40969, 10, -4 }, { 54909, 10, -4 }, { 58569, 10, -4 }, { 41249, 10, -4 }, { -25091, 10, -4 }, { -25091, 10, -4 }, { 19909, 10, -4 }, { -15091, 10, -4 }, { 19909, 10, -4 }, { 4909, 10, -4 }, { -91, 10, -4 }, { -91, 10, -4 }, { -10091, 10, -4 }, { -10091, 10, -4 }, { 14909, 10, -4 }, { -35091, 10, -4 }, { 29909, 10, -4 }, { -40969, 10, -4 }, { 34909, 10, -4 }, { -50479, 10, -4 }, { -50479, 10, -4 }, { 29909, 10, -4 }, { 44909, 10, -4 }, { 34909, 10, -4 }, { 49909, 10, -4 }, { 44909, 10, -4 }, { 49909, 10, -4 }, { 8009, 10, -4 }, { 5735, 10, -4 }, { -1167, 10, -4 }, { -1167, 10, -4 }, { 5735, 10, -4 }, { -9014, 10, -4 }, { -15917, 10, -4 }, { -15917, 10, -4 }, { -9014, 10, -4 }, { 16809, 10, -4 }, { 35735, 10, -4 }, { 28832, 10, -4 }, { -39053, 10, -4 }, { -55495, 10, -4 }, { 23709, 10, -4 }, { 48009, 10, -4 }, { 31809, 10, -4 }, { 56109, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 18, 20, 21, 21, 22, 24, 25, 26, 27 }, aid2 { 18, 23, 20, 22, 24, 25, 23, 26, 27, 28, 28 } } } } } }, 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 { 671, 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 8 }, { 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 '00000371E07B31806010000000000000000000000001200000003C40 0000000000000001C000001F04504000012D00C1D814300182C0000A8C0221521070C301902008 144888990804A8082032A09111842008609600A88A171480000E40000000000000008000000000 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 "1-[(5-bromo-2-thienyl)sulfonyl]-N-[[4-(trifluoromethyl)phe nyl]methyl]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 "1-[(5-bromo-2-thiophenyl)sulfonyl]-N-[[4-(trifluoromethyl) phenyl]methyl]-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 "1-(5-bromothiophen-2-yl)sulfonyl-N-[[4-(trifluorome thyl)phenyl]methyl]piperidine-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 "1-(5-bromothiophen-2-yl)sulfonyl-N-[[4-(trifluoromethyl)ph enyl]methyl]piperidine-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 "1-(5-bromanylthiophen-2-yl)sulfonyl-N-[[4-(trifluoromethyl )phenyl]methyl]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 "1-[(5-bromo-2-thienyl)sulfonyl]-N-[4-(trifluoromethyl)benz yl]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/C18H18BrF3N2O3S2/c19-15-5-6-16(28-15)29(26,27)24- 9-7-13(8-10-24)17(25)23-11-12-1-3-14(4-2-12)18(20,21)22/h1-6,13H,7-11H2,(H,23, 25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FFCWDLPDILTYOB-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 { 43, 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 "509.98943" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18BrF3N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "511.4" }, { 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)NCC2=CC=C(C=C2)C(F)(F)F)S(=O)(=O)C3=CC=C(S3) Br" }, { 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)NCC2=CC=C(C=C2)C(F)(F)F)S(=O)(=O)C3=CC=C(S3) Br" }, { 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 { 103, 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 "509.98943" } }, count { heavy-atom 29, 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 } } }