PC-Compounds ::= { { id { id cid 8273 }, 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, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 28, 28, 28, 29, 29, 29 }, aid2 { 24, 25, 4, 5, 6, 11, 9, 26, 44, 27, 45, 10, 12, 13, 11, 14, 17, 15, 18, 16, 19, 20, 30, 21, 31, 22, 32, 23, 33, 24, 34, 25, 35, 23, 36, 26, 28, 27, 29, 37, 26, 27, 38, 39, 40, 41, 42, 43 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 78404, 10, -4 }, { 54044, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 54883, 10, -4 }, { 43709, 10, -4 }, { 86571, 10, -4 }, { 34488, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5673, 10, -3 }, { 43709, 10, -4 }, { 2866, 10, -3 }, { 60813, 10, -4 }, { 33931, 10, -4 }, { 2866, 10, -3 }, { 62594, 10, -4 }, { 50413, 10, -4 }, { 2, 10, 0 }, { 7076, 10, -3 }, { 30857, 10, -4 }, { 2, 10, 0 }, { 72541, 10, -4 }, { 47339, 10, -4 }, { 76624, 10, -4 }, { 37562, 10, -4 }, { 74843, 10, -4 }, { 2108, 10, -3 }, { 2866, 10, -3 }, { 57177, 10, -4 }, { 29775, 10, -4 }, { 2866, 10, -3 }, { 60062, 10, -4 }, { 56475, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 80503, 10, -4 }, { 77375, 10, -4 }, { 69184, 10, -4 }, { 22379, 10, -4 }, { 15017, 10, -4 }, { 1978, 10, -3 }, { 90206, 10, -4 }, { 28426, 10, -4 } }, y { { -21021, 10, -4 }, { 26995, 10, -4 }, { -22971, 10, -4 }, { -14924, 10, -4 }, { -28835, 10, -4 }, { -32487, 10, -4 }, { -2764, 10, -4 }, { 31187, 10, -4 }, { -6876, 10, -4 }, { -9924, 10, -4 }, { -19924, 10, -4 }, { -5848, 10, -4 }, { 264, 10, -3 }, { -4924, 10, -4 }, { 328, 10, -3 }, { 4736, 10, -4 }, { -24924, 10, -4 }, { -13949, 10, -4 }, { 10059, 10, -4 }, { -9924, 10, -4 }, { 4308, 10, -4 }, { 14252, 10, -4 }, { -19924, 10, -4 }, { -1292, 10, -3 }, { 19575, 10, -4 }, { -3792, 10, -4 }, { 21671, 10, -4 }, { 13437, 10, -4 }, { 16348, 10, -4 }, { 1276, 10, -4 }, { 8302, 10, -4 }, { 135, 10, -4 }, { -31124, 10, -4 }, { -19608, 10, -4 }, { 876, 10, -3 }, { -6824, 10, -4 }, { -23024, 10, -4 }, { 10905, 10, -4 }, { 19096, 10, -4 }, { 15968, 10, -4 }, { 2241, 10, -3 }, { 17647, 10, -4 }, { 10285, 10, -4 }, { -7786, 10, -4 }, { 32487, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 11, 14, 17, 15, 18, 16, 19, 20, 21, 22, 23, 24, 25, 23, 26, 27, 26, 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 { 68, 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 "2021.10.14" }, 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 2 }, { 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 '00000371E07838004018000000000000000000000001200000003060 C0000000000048015000001A0440080001AC4480D8003207800002028002204200704200402020 040888180408A808262282111280700024C011089A1780E0F40EA0000210000C04004000042000 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-bromo-4-[3-(3-bromo-4-hydroxy-5-methyl-phenyl)-1,1-dioxo -2,1lambda6-benzoxathiol-3-yl]-6-methyl-phenol" }, { 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-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo- 2,1lambda6-benzoxathiol-3-yl]-6-methylphenol" }, { 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-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo- 2,1λ6-benzoxathiol-3-yl]-6-methylphenol" }, { 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-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo- 2,1lambda6-benzoxathiol-3-yl]-6-methylphenol" }, { 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-bromanyl-4-[3-(3-bromanyl-5-methyl-4-oxidanyl-phenyl)-1, 1-bis(oxidanylidene)-2,1lambda6-benzoxathiol-3-yl]-6-methyl-phenol" }, { 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-bromo-4-[3-(3-bromo-4-hydroxy-5-methyl-phenyl)-1,1-diket o-2,1lambda6-benzoxathiol-3-yl]-6-methyl-phenol" }, { 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)19(11)24)21(14-8- 12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ABIUHPWEYMSGSR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 51, 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)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C 4)C)O)Br" }, { 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)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C 4)C)O)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 922, 10, -1 } }, { 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 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }