PC-Compounds ::= { { id { id cid 32940893 }, 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 }, element { br, s, s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 19, 5, 6, 8, 12, 12, 19, 24, 13, 10, 11, 13, 15, 34, 13, 25, 26, 14, 27, 28, 16, 29, 30, 31, 17, 32, 33, 18, 35, 20, 21, 19, 36, 22, 37, 23, 38, 24, 39, 24, 40 }, order { single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 78195, 10, -4 }, { 54641, 10, -4 }, { 64347, 10, -4 }, { 2866, 10, -3 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 72437, 10, -4 }, { 2866, 10, -3 }, { 79128, 10, -4 }, { 74128, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4269, 10, -3 }, { 73726, 10, -4 }, { 85294, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { 5058, 10, -3 }, { 2442, 10, -3 }, { 39365, 10, -4 }, { -5058, 10, -3 }, { 3308, 10, -3 }, { 1576, 10, -3 }, { 942, 10, -3 }, { 1942, 10, -3 }, { -558, 10, -3 }, { 942, 10, -3 }, { 2442, 10, -3 }, { 2942, 10, -3 }, { 442, 10, -3 }, { 3442, 10, -3 }, { -1058, 10, -3 }, { 25353, 10, -4 }, { -2058, 10, -3 }, { 32784, 10, -4 }, { 41444, 10, -4 }, { -2558, 10, -3 }, { -2558, 10, -3 }, { -3558, 10, -3 }, { -3558, 10, -3 }, { -4058, 10, -3 }, { 3594, 10, -4 }, { 10497, 10, -4 }, { 25497, 10, -4 }, { 18594, 10, -4 }, { 3442, 10, -3 }, { 4062, 10, -3 }, { 3442, 10, -3 }, { -4754, 10, -4 }, { -11656, 10, -4 }, { -868, 10, -3 }, { 19288, 10, -4 }, { 32136, 10, -4 }, { -2248, 10, -3 }, { -2248, 10, -3 }, { -3868, 10, -3 }, { -3868, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 12, 16, 17, 17, 18, 20, 21, 22, 23 }, aid2 { 12, 19, 16, 18, 20, 21, 19, 22, 23, 24, 24 } } } } } }, 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 { 521, 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 6 }, { 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 7 }, { 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 '00000371E07331006010000000000000000000000001200000003000 0000000000000001C000001F04504000012C00C1D80C320182C0000A8C0221521070C301902008 144888988804A8086022A09131942008609600A88A171080000E00000000000000000000000000 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 "2-[(5-bromo-2-thienyl)sulfonyl-ethyl-amino]-N-[(4-fluoroph enyl)methyl]acetamide" }, { 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 "2-[(5-bromo-2-thiophenyl)sulfonyl-ethylamino]-N-[(4-fluoro phenyl)methyl]acetamide" }, { 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 "2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-[(4 -fluorophenyl)methyl]acetamide" }, { 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 "2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-[(4-fluoro phenyl)methyl]acetamide" }, { 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 "2-[(5-bromanylthiophen-2-yl)sulfonyl-ethyl-amino]-N-[(4-fl uorophenyl)methyl]ethanamide" }, { 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 "2-[(5-bromo-2-thienyl)sulfonyl-ethyl-amino]-N-(4-fluoroben zyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H16BrFN2O3S2/c1-2-19(24(21,22)15-8-7-13(16)23- 15)10-14(20)18-9-11-3-5-12(17)6-4-11/h3-8H,2,9-10H2,1H3,(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OYSKBSKCJKBYSQ-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 { 34, 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 "433.97698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H16BrFN2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC(=O)NCC1=CC=C(C=C1)F)S(=O)(=O)C2=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 "CCN(CC(=O)NCC1=CC=C(C=C1)F)S(=O)(=O)C2=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 { 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 "433.97698" } }, count { heavy-atom 24, 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 } } }