PC-Compounds ::= { { id { id cid 46926448 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 5, 6, 7, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 24, 8, 9, 11, 19, 19, 24, 30, 30, 30, 18, 16, 17, 18, 20, 40, 14, 15, 18, 31, 16, 32, 33, 17, 34, 35, 36, 37, 38, 39, 21, 22, 41, 42, 23, 43, 25, 26, 24, 27, 44, 28, 45, 29, 46, 29, 47, 30 }, order { single, 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, 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 { { 41756, 10, -4 }, { 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 }, { 56859, 10, -4 }, { 42829, 10, -4 }, { 70888, 10, -4 }, { 56859, 10, -4 } }, y { { -58569, 10, -4 }, { -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 }, { 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 { 4, 4, 19, 21, 22, 22, 23, 25, 26, 27, 28 }, aid2 { 19, 24, 21, 23, 25, 26, 24, 27, 28, 29, 29 } } } } } }, 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 { 704, 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 '00000371E07B31806018000000000000000000000001200000003C40 0000000000000001C000001F0450400001AD00C1D814300182C0000A8C0221521070C301902008 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-[(4,5-dibromo-2-thienyl)sulfonyl]-N-[[4-(trifluoromethyl )phenyl]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-[(4,5-dibromo-2-thiophenyl)sulfonyl]-N-[[4-(trifluoromet hyl)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-(4,5-dibromothiophen-2-yl)sulfonyl-N-[[4-(trifluo romethyl)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-(4,5-dibromothiophen-2-yl)sulfonyl-N-[[4-(trifluoromethy l)phenyl]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-[4,5-bis(bromanyl)thiophen-2-yl]sulfonyl-N-[[4-(trifluor omethyl)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-[(4,5-dibromo-2-thienyl)sulfonyl]-N-[4-(trifluoromethyl) benzyl]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/C18H17Br2F3N2O3S2/c19-14-9-15(29-16(14)20)30(27,2 8)25-7-5-12(6-8-25)17(26)24-10-11-1-3-13(4-2-11)18(21,22)23/h1-4,9,12H,5-8,10H 2,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IWBQHKWXBIOBQH-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 { 49, 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 "589.89790" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17Br2F3N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "590.3" }, { 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)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)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 "587.89994" } }, count { heavy-atom 30, 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 } } }