PC-Compounds ::= { { id { id cid 5286961 }, 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 }, element { br, br, s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 23, 25, 4, 6, 7, 13, 44, 22, 45, 26, 10, 11, 12, 13, 16, 14, 17, 15, 19, 21, 18, 30, 20, 31, 24, 32, 23, 33, 22, 28, 25, 34, 26, 29, 27, 35, 23, 27, 36, 26, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 11, right 12, rtop 19, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 3732, 10, -3 }, { 61481, 10, -4 }, { 69142, 10, -4 }, { 54641, 10, -4 }, { 55054, 10, -4 }, { 56482, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 64489, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 67909, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 70917, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 77757, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80765, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 84185, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 3732, 10, -3 }, { 68796, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 79878, 10, -4 }, { 8475, 10, -3 }, { 90291, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 68065, 10, -4 }, { 49272, 10, -4 } }, y { { -24114, 10, -4 }, { 35886, 10, -4 }, { 2468, 10, -3 }, { 31108, 10, -4 }, { -34114, 10, -4 }, { 3234, 10, -3 }, { 1602, 10, -3 }, { 25886, 10, -4 }, { 5886, 10, -4 }, { 7623, 10, -4 }, { -4114, 10, -4 }, { 10886, 10, -4 }, { 1702, 10, -3 }, { -9114, 10, -4 }, { 5886, 10, -4 }, { -38, 10, -4 }, { -9114, 10, -4 }, { -19114, 10, -4 }, { 20886, 10, -4 }, { 10886, 10, -4 }, { 18756, 10, -4 }, { -24114, 10, -4 }, { -19114, 10, -4 }, { 1699, 10, -4 }, { 25886, 10, -4 }, { 20886, 10, -4 }, { 11096, 10, -4 }, { -24114, 10, -4 }, { 5886, 10, -4 }, { -6014, 10, -4 }, { -314, 10, -4 }, { -5864, 10, -4 }, { -6014, 10, -4 }, { 23986, 10, -4 }, { 24582, 10, -4 }, { -3051, 10, -4 }, { 12172, 10, -4 }, { -29483, 10, -4 }, { -27214, 10, -4 }, { -18744, 10, -4 }, { 11256, 10, -4 }, { 2786, 10, -4 }, { 517, 10, -4 }, { 37214, 10, -4 }, { -37214, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 13, 14, 16, 17, 18, 21, 22, 24 }, aid2 { 13, 16, 14, 17, 21, 18, 24, 23, 22, 27, 23, 27 } } } } } }, 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 { 868, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 '00000371E07838004018000000000000000000000000000000003060 80000000000000014000001A0440080001AC0480D8003207800002828802A05200704200402020 040888190408E828262282111280700024C011089B9780C0E00E20000210000C04004000042000 180800000000000000'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 "2-[(Z)-(3-bromo-4-hydroxy-5-methyl-phenyl)-(3-bromo-5-meth yl-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid" }, { 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 "2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methy l-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]benzenesulfonic acid" }, { 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 "2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo- 5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid" }, { 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 "2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methy l-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid" }, { 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 "2-[(Z)-(3-bromanyl-5-methyl-4-oxidanylidene-cyclohexa-2,5- dien-1-ylidene)-(3-bromanyl-5-methyl-4-oxidanyl-phenyl)methyl]benzenesulfonic acid" }, { 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 "2-[(Z)-(3-bromo-4-hydroxy-5-methyl-phenyl)-(3-bromo-4-keto -5-methyl-cyclohexa-2,5-dien-1-ylidene)methyl]besylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)20(11)24)19(14-8- 12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28/h3-10,24H,1-2H3,(H,26,27,2 8)/b19-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HJZFRHKAXRLQSG-RGEXLXHISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 53, 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 "539.90647" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H16Br2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "540.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC(=C1O)Br)C(=C2C=C(C(=O)C(=C2)Br)C)C3=CC=CC=C3S(= O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC(=C1O)Br)/C(=C/2\C=C(C(=O)C(=C2)Br)C)/C3=CC=CC=C 3S(=O)(=O)O" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "537.90852" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }