PC-Compounds ::= { { id { id cid 56151596 }, 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 }, element { br, s, s, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 21, 6, 7, 9, 17, 17, 21, 22, 24, 16, 14, 15, 16, 19, 36, 12, 13, 16, 27, 14, 28, 29, 15, 30, 31, 32, 33, 34, 35, 18, 20, 37, 22, 23, 21, 38, 24, 25, 39, 26, 26, 40, 41 }, order { single, double, double, 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, double, single, double, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 56859, 10, -4 }, { 56859, 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 }, { 38968, 10, -4 }, { 39538, 10, -4 }, { 35878, 10, -4 }, { 25878, 10, -4 }, { 48198, 10, -4 }, { 30878, 10, -4 }, { 48198, 10, -4 }, { 30878, 10, -4 }, { 39538, 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 }, { 44865, 10, -4 }, { 39522, 10, -4 }, { 25508, 10, -4 }, { 25508, 10, -4 }, { 39538, 10, -4 } }, y { { -54239, 10, -4 }, { -20761, 10, -4 }, { -36639, 10, -4 }, { 34239, 10, -4 }, { 54239, 10, -4 }, { -20761, 10, -4 }, { -20761, 10, -4 }, { 24239, 10, -4 }, { -10761, 10, -4 }, { 24239, 10, -4 }, { 9239, 10, -4 }, { 4239, 10, -4 }, { 4239, 10, -4 }, { -5761, 10, -4 }, { -5761, 10, -4 }, { 19239, 10, -4 }, { -30761, 10, -4 }, { -36639, 10, -4 }, { 34239, 10, -4 }, { -46149, 10, -4 }, { -46149, 10, -4 }, { 39239, 10, -4 }, { 39239, 10, -4 }, { 49239, 10, -4 }, { 49239, 10, -4 }, { 54239, 10, -4 }, { 12339, 10, -4 }, { 10065, 10, -4 }, { 3163, 10, -4 }, { 3163, 10, -4 }, { 10065, 10, -4 }, { -4684, 10, -4 }, { -11587, 10, -4 }, { -11587, 10, -4 }, { -4684, 10, -4 }, { 21139, 10, -4 }, { -34723, 10, -4 }, { -51165, 10, -4 }, { 36139, 10, -4 }, { 52339, 10, -4 }, { 60439, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 17, 18, 19, 19, 20, 22, 23, 24, 25 }, aid2 { 17, 21, 18, 20, 22, 23, 21, 24, 25, 26, 26 } } } } } }, 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 { 611, 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 7 }, { 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 4 }, { 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 '00000371C07B31806010000000000000000000000001200000003C40 0000000000000001C000001F04504000012D08C1D00C30C182C0000A8C0025525070C30190210A 144888190864A8082032E09191842008609400E8CA171400000A00000000000000000000000000 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-(2,3-difluorophenyl)pipe ridine-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-(2,3-difluorophenyl)- 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-(2,3-difluorophe nyl)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-(2,3-difluorophenyl)pip eridine-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-[2,3-bis(fluoranyl)phenyl]-1-(5-bromanylthiophen-2-yl)su lfonyl-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-(2,3-difluorophenyl)ison ipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H15BrF2N2O3S2/c17-13-4-5-14(25-13)26(23,24)21- 8-6-10(7-9-21)16(22)20-12-3-1-2-11(18)15(12)19/h1-5,10H,6-9H2,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PEABVZNBXZPQNH-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 { 36, 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 "463.96755" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H15BrF2N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.3" }, { 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)NC2=C(C(=CC=C2)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)NC2=C(C(=CC=C2)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 "463.96755" } }, count { heavy-atom 26, 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 } } }