PC-Compounds ::= { { id { id cid 55804155 }, 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 }, element { br, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25 }, aid2 { 24, 4, 5, 7, 15, 15, 21, 14, 12, 13, 14, 16, 35, 10, 11, 14, 26, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 17, 18, 20, 19, 36, 22, 23, 21, 37, 24, 38, 39, 25, 40, 41, 42, 43, 25, 44 }, order { single, double, double, 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, double, single, single, single, single, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { 55981, 10, -4 }, { 3, 10, 0 }, { 3809, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2191, 10, -3 }, { 3, 10, 0 }, { 25, 10, -1 }, { 4732, 10, -3 }, { 35, 10, -1 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 35369, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 4403, 10, -3 }, { 16013, 10, -4 }, { 21356, 10, -4 }, { 5269, 10, -3 }, { 38644, 10, -4 }, { 24631, 10, -4 }, { 1824, 10, -3 }, { 1597, 10, -3 }, { 2444, 10, -3 }, { 3866, 10, -3 } }, y { { 50194, 10, -4 }, { -24806, 10, -4 }, { -40684, 10, -4 }, { -24806, 10, -4 }, { -24806, 10, -4 }, { 20194, 10, -4 }, { -14806, 10, -4 }, { 20194, 10, -4 }, { 5194, 10, -4 }, { 194, 10, -4 }, { 194, 10, -4 }, { -9806, 10, -4 }, { -9806, 10, -4 }, { 15194, 10, -4 }, { -34806, 10, -4 }, { 30194, 10, -4 }, { -40684, 10, -4 }, { 35194, 10, -4 }, { -50194, 10, -4 }, { 35194, 10, -4 }, { -50194, 10, -4 }, { 45194, 10, -4 }, { 30194, 10, -4 }, { 45194, 10, -4 }, { 50194, 10, -4 }, { 8294, 10, -4 }, { -882, 10, -4 }, { 602, 10, -3 }, { 602, 10, -3 }, { -882, 10, -4 }, { -15632, 10, -4 }, { -8729, 10, -4 }, { -8729, 10, -4 }, { -15632, 10, -4 }, { 17094, 10, -4 }, { -38768, 10, -4 }, { -5521, 10, -3 }, { 32094, 10, -4 }, { -5521, 10, -3 }, { 48294, 10, -4 }, { 35564, 10, -4 }, { 27094, 10, -4 }, { 24825, 10, -4 }, { 56394, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 15, 16, 16, 17, 18, 19, 20, 22, 24 }, aid2 { 15, 21, 17, 18, 20, 19, 22, 21, 24, 25, 25 } } } } } }, 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 { 573, 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 5 }, { 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 '00000371E07B30006010000000000000000000000001200000003C40 0000000000000001C000001E0450400001AD08C5D804B2C182C0000A8C0225525070C30190210A 144888190864A8082032E09191842008609400E8CA171480000E02000000010200000400000002 040000000000000000'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-(5-bromo-2-methyl-phenyl)-1-(2-thienylsulfonyl)piperidin e-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-(5-bromo-2-methylphenyl)-1-thiophen-2-ylsulfonyl-4-piper idinecarboxamide" }, { 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-(5-bromo-2-methylphenyl)-1-thiophen-2-ylsulfonylp iperidine-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-(5-bromo-2-methylphenyl)-1-thiophen-2-ylsulfonylpiperidi ne-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-(5-bromanyl-2-methyl-phenyl)-1-thiophen-2-ylsulfonyl-pip eridine-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-(5-bromo-2-methyl-phenyl)-1-(2-thienylsulfonyl)isonipeco tamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H19BrN2O3S2/c1-12-4-5-14(18)11-15(12)19-17(21) 13-6-8-20(9-7-13)25(22,23)16-3-2-10-24-16/h2-5,10-11,13H,6-9H2,1H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ARYSWUHMSHYUJH-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 { 35, 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 "442.00205" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19BrN2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)Br)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)Br)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3" }, { 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 "442.00205" } }, count { heavy-atom 25, 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 } } }