PC-Compounds ::= { { id { id cid 51346989 }, 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, 51, 52, 53, 54 }, element { s, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 34, 34, 34 }, aid2 { 2, 4, 5, 11, 29, 32, 34, 7, 12, 13, 23, 24, 9, 23, 24, 33, 53, 54, 14, 35, 36, 16, 17, 21, 22, 16, 18, 19, 37, 20, 38, 27, 28, 20, 33, 39, 25, 40, 26, 41, 42, 43, 29, 44, 29, 45, 30, 46, 31, 47, 32, 48, 32, 49, 50, 51, 52 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, triple, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 115263, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 120263, 10, -4 }, { 110263, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 2, 10, 0 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 55211, 10, -4 }, { 71391, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 49315, 10, -4 }, { 77288, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 129292, 10, -4 }, { 123923, 10, -4 } }, y { { -29806, 10, -4 }, { -34806, 10, -4 }, { 40194, 10, -4 }, { -38466, 10, -4 }, { -21146, 10, -4 }, { -19806, 10, -4 }, { -29806, 10, -4 }, { -45194, 10, -4 }, { -45194, 10, -4 }, { 5194, 10, -4 }, { -24806, 10, -4 }, { -14806, 10, -4 }, { -14806, 10, -4 }, { -19806, 10, -4 }, { 194, 10, -4 }, { -4806, 10, -4 }, { -19806, 10, -4 }, { 10194, 10, -4 }, { -4806, 10, -4 }, { -14806, 10, -4 }, { -14806, 10, -4 }, { -29806, 10, -4 }, { -35684, 10, -4 }, { -35684, 10, -4 }, { -19806, 10, -4 }, { -34806, 10, -4 }, { 15194, 10, -4 }, { 15194, 10, -4 }, { -29806, 10, -4 }, { 25194, 10, -4 }, { 25194, 10, -4 }, { 30194, 10, -4 }, { 194, 10, -4 }, { 45194, 10, -4 }, { -10056, 10, -4 }, { -10056, 10, -4 }, { -1706, 10, -4 }, { -26006, 10, -4 }, { -17906, 10, -4 }, { -8606, 10, -4 }, { -32906, 10, -4 }, { -33768, 10, -4 }, { -33768, 10, -4 }, { -16706, 10, -4 }, { -41006, 10, -4 }, { 12094, 10, -4 }, { 12094, 10, -4 }, { 28294, 10, -4 }, { 28294, 10, -4 }, { 50564, 10, -4 }, { 48294, 10, -4 }, { 39825, 10, -4 }, { -27906, 10, -4 }, { -18606, 10, -4 } }, 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, 15, 17, 18, 18, 19, 21, 22, 25, 26, 27, 28, 30, 31 }, aid2 { 23, 24, 9, 23, 24, 16, 17, 21, 22, 16, 19, 20, 27, 28, 20, 25, 26, 29, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 792, 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 "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB8004000000000000000000000000001600000003060 C000000000000001D400001E00184000000C0CC1980637D686081400B20624436430B20C0B31A2 801DC8000E6C888CAE22C4B19B84302864C011C8E80F90D0F20EA8000040001000005000008000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[[4-cyano-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)ani lino]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 "2021.10.14" }, value sval "sulfamic acid [4-[[4-cyano-3-(4-methoxyphenyl)-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 "2021.10.14" }, value sval "[4-[[4-cyano-3-(4-methoxyphenyl)-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 "2021.10.14" }, value sval "[4-[[4-cyano-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)ani lino]methyl]phenyl] sulfamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[[[4-cyano-3-(4-methoxyphenyl)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 "2021.10.14" }, value sval "sulfamic acid [4-[[4-cyano-3-(4-methoxyphenyl)-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 "2021.10.14" }, value sval "InChI=1S/C23H20N6O4S/c1-32-21-10-5-18(6-11-21)23-12-20(7-4 -19(23)13-24)29(28-15-26-27-16-28)14-17-2-8-22(9-3-17)33-34(25,30)31/h2-12,15- 16H,14H2,1H3,(H2,25,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NGRUXADTVRQEHA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.12667431" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H20N6O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC=C(C=C3)OS(=O)(=O)N)N 4C=NN=C4)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C2=C(C=CC(=C2)N(CC3=CC=C(C=C3)OS(=O)(=O)N)N 4C=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 "2021.10.14" }, value fval { 145, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.12667431" } }, count { heavy-atom 34, 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 } } }