PC-Compounds ::= { { id { id cid 50915159 }, 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, 50 }, element { br, s, o, o, o, n, n, n, n, n, n, c, c, c, c, 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, 2, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 28, 28, 29, 29, 30, 30, 31, 31, 33 }, aid2 { 23, 3, 4, 5, 10, 27, 7, 12, 13, 25, 26, 9, 25, 26, 49, 50, 32, 14, 34, 35, 15, 17, 20, 21, 16, 36, 18, 19, 22, 37, 22, 32, 28, 29, 23, 38, 24, 39, 40, 27, 27, 41, 42, 43, 30, 44, 31, 45, 33, 46, 33, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, triple, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, 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, 48, 49, 50 }, conformers { { x { { 106603, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 116603, 10, -4 }, { 96602, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 55211, 10, -4 }, { 71391, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 31951, 10, -4 }, { 89282, 10, -4 }, { 49315, 10, -4 }, { 77288, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 111972, 10, -4 }, { 101233, 10, -4 } }, y { { -95, 10, -3 }, { -3095, 10, -3 }, { -2095, 10, -3 }, { -3095, 10, -3 }, { -3095, 10, -3 }, { -595, 10, -3 }, { -1595, 10, -3 }, { -31338, 10, -4 }, { -31338, 10, -4 }, { -4095, 10, -3 }, { 1905, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { 1405, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { 2405, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { -21828, 10, -4 }, { -21828, 10, -4 }, { -1595, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { 1405, 10, -3 }, { 4405, 10, -3 }, { 3799, 10, -4 }, { 3799, 10, -4 }, { 1215, 10, -3 }, { -1215, 10, -3 }, { 525, 10, -3 }, { -1905, 10, -3 }, { -405, 10, -3 }, { -2715, 10, -3 }, { -19912, 10, -4 }, { -19912, 10, -4 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 4215, 10, -3 }, { 4215, 10, -3 }, { 5025, 10, -3 }, { -4405, 10, -3 }, { -4405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 21, 23, 24, 28, 29, 30, 31 }, aid2 { 25, 26, 9, 25, 26, 15, 17, 20, 21, 16, 18, 22, 22, 28, 29, 23, 24, 27, 27, 30, 31, 33, 33 } } } } } }, 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 { 79, 10, 1 } }, { 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 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 '00000371E07BB0004010000000000000000000000001600000003060 C000000000000001D400001E0058400001AC0CC1980435D686081000B20624436430B2040B31A2 841DC8000E6CA888AE22C0919384300864C011C8CA1F90D0C20EA800005000100400500000A000 200800000000000000'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-bromo-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilin o]methyl]phenyl] sulfamate" }, { 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 "sulfamic acid [2-bromo-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] ester" }, { 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-bromo-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl )anilino]methyl]phenyl] sulfamate" }, { 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-bromo-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilin o]methyl]phenyl] sulfamate" }, { 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-bromanyl-4-[[(4-cyano-3-phenyl-phenyl)-(1,2,4-triazol-4 -yl)amino]methyl]phenyl] sulfamate" }, { 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 "sulfamic acid [2-bromo-4-[[4-cyano-3-phenyl-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H17BrN6O3S/c23-21-10-16(6-9-22(21)32-33(25,30) 31)13-29(28-14-26-27-15-28)19-8-7-18(12-24)20(11-19)17-4-2-1-3-5-17/h1-11,14-1 5H,13H2,(H2,25,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VZDSTRMMZUQXCF-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 { 39, 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 "524.02662" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17BrN6O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "525.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC(=C(C=C3)OS(=O)(=O)N)Br )N4C=NN=C4)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC(=C(C=C3)OS(=O)(=O)N)Br )N4C=NN=C4)C#N" }, { 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 { 136, 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 "524.02662" } }, count { heavy-atom 33, 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 } } }