PC-Compounds ::= { { id { id cid 60430077 }, 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 }, 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, c, 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, 2, 2, 2, 2, 3, 3, 4, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25 }, aid2 { 26, 5, 6, 7, 15, 19, 26, 14, 10, 31, 14, 16, 38, 10, 11, 27, 28, 14, 29, 12, 13, 30, 32, 33, 34, 35, 36, 37, 17, 18, 19, 39, 40, 20, 41, 21, 42, 23, 22, 43, 22, 44, 24, 25, 45, 46, 47, 48, 26, 49 }, 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, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 7, top 9, bottom 14, below 29, 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 }, conformers { { x { { 20933, 10, -4 }, { 44487, 10, -4 }, { 34782, 10, -4 }, { 61808, 10, -4 }, { 54487, 10, -4 }, { 34487, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 26691, 10, -4 }, { 44487, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 57822, 10, -4 }, { 65793, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 39118, 10, -4 }, { 76028, 10, -4 }, { 84497, 10, -4 }, { 82228, 10, -4 }, { 76668, 10, -4 }, { 70468, 10, -4 }, { 64268, 10, -4 }, { 39118, 10, -4 }, { 50593, 10, -4 }, { 46608, 10, -4 }, { 30457, 10, -4 }, { 58517, 10, -4 }, { 30457, 10, -4 }, { 58517, 10, -4 }, { 25402, 10, -4 }, { 38287, 10, -4 }, { 44487, 10, -4 }, { 50687, 10, -4 }, { 13834, 10, -4 } }, y { { 5308, 10, -3 }, { -1308, 10, -3 }, { 41865, 10, -4 }, { 1692, 10, -3 }, { -1308, 10, -3 }, { -1308, 10, -3 }, { -308, 10, -3 }, { 1692, 10, -3 }, { -308, 10, -3 }, { 192, 10, -3 }, { 192, 10, -3 }, { -308, 10, -3 }, { 1192, 10, -3 }, { 1192, 10, -3 }, { -2308, 10, -3 }, { 2692, 10, -3 }, { -2808, 10, -3 }, { -2808, 10, -3 }, { 3192, 10, -3 }, { -3808, 10, -3 }, { -3808, 10, -3 }, { -4308, 10, -3 }, { 27853, 10, -4 }, { -5308, 10, -3 }, { 35284, 10, -4 }, { 43944, 10, -4 }, { -7829, 10, -4 }, { -7829, 10, -4 }, { -428, 10, -3 }, { -428, 10, -3 }, { 2, 10, -3 }, { -8449, 10, -4 }, { -618, 10, -3 }, { 2289, 10, -4 }, { 1192, 10, -3 }, { 1812, 10, -3 }, { 1192, 10, -3 }, { 1382, 10, -3 }, { 25844, 10, -4 }, { 32746, 10, -4 }, { -2498, 10, -3 }, { -2498, 10, -3 }, { -4118, 10, -3 }, { -4118, 10, -3 }, { 21788, 10, -4 }, { -5308, 10, -3 }, { -5928, 10, -3 }, { -5308, 10, -3 }, { 34636, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 10, 15, 15, 17, 18, 19, 20, 21, 23, 25 }, aid2 { 19, 26, 9, 17, 18, 20, 21, 23, 22, 22, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 557, 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 2 }, { 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 8 }, { 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 '00000371E07B30006010000000000000000000000001200000003000 0000000000000001C000001E04504000012D28C1D804320182C0000A8C0221521070C300902008 144888998804A8086032A09111942008609600A88A171880000E10000000000000002000000000 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-[(5-bromo-2-thienyl)methyl]-4-methyl-2-(p-tolylsulfonyla mino)pentanamide" }, { 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-thiophenyl)methyl]-4-methyl-2-[(4-methylphen yl)sulfonylamino]pentanamide" }, { 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-bromothiophen-2-yl)methyl]-4-methyl-2-[(4-met hylphenyl)sulfonylamino]pentanamide" }, { 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-bromothiophen-2-yl)methyl]-4-methyl-2-[(4-methylphen yl)sulfonylamino]pentanamide" }, { 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-bromanylthiophen-2-yl)methyl]-4-methyl-2-[(4-methylp henyl)sulfonylamino]pentanamide" }, { 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-thienyl)methyl]-4-methyl-2-(tosylamino)valer amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H23BrN2O3S2/c1-12(2)10-16(18(22)20-11-14-6-9-1 7(19)25-14)21-26(23,24)15-7-4-13(3)5-8-15/h4-9,12,16,21H,10-11H2,1-3H3,(H,20,2 2)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FUUJADVBLPKUKK-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 { 46, 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 "458.03335" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23BrN2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)NCC2=CC=C(S2)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)NCC2=CC=C(S2)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 { 112, 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 "458.03335" } }, count { heavy-atom 26, 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 } } }