PC-Compounds ::= { { id { id cid 6450 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, 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, 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, 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, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 24, 25, 4, 5, 6, 13, 9, 26, 62, 27, 63, 10, 11, 12, 13, 18, 14, 16, 15, 17, 21, 24, 29, 25, 30, 19, 36, 20, 37, 28, 38, 22, 26, 23, 27, 31, 39, 32, 33, 40, 34, 35, 41, 26, 27, 31, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 84029, 10, -4 }, { 59668, 10, -4 }, { 52407, 10, -4 }, { 58243, 10, -4 }, { 60508, 10, -4 }, { 49334, 10, -4 }, { 92195, 10, -4 }, { 40113, 10, -4 }, { 52407, 10, -4 }, { 42945, 10, -4 }, { 62354, 10, -4 }, { 49334, 10, -4 }, { 42945, 10, -4 }, { 68218, 10, -4 }, { 56038, 10, -4 }, { 66438, 10, -4 }, { 39556, 10, -4 }, { 34285, 10, -4 }, { 76384, 10, -4 }, { 36482, 10, -4 }, { 34285, 10, -4 }, { 80468, 10, -4 }, { 26704, 10, -4 }, { 78165, 10, -4 }, { 52964, 10, -4 }, { 82248, 10, -4 }, { 43186, 10, -4 }, { 25625, 10, -4 }, { 64135, 10, -4 }, { 65554, 10, -4 }, { 25625, 10, -4 }, { 90415, 10, -4 }, { 74604, 10, -4 }, { 2363, 10, -3 }, { 2, 10, 0 }, { 62802, 10, -4 }, { 35399, 10, -4 }, { 34285, 10, -4 }, { 34285, 10, -4 }, { 84103, 10, -4 }, { 30861, 10, -4 }, { 20255, 10, -4 }, { 58475, 10, -4 }, { 61603, 10, -4 }, { 69795, 10, -4 }, { 67459, 10, -4 }, { 71454, 10, -4 }, { 63648, 10, -4 }, { 20255, 10, -4 }, { 91052, 10, -4 }, { 96582, 10, -4 }, { 89777, 10, -4 }, { 79626, 10, -4 }, { 70968, 10, -4 }, { 69582, 10, -4 }, { 2953, 10, -3 }, { 21725, 10, -4 }, { 17731, 10, -4 }, { 154, 10, -2 }, { 15843, 10, -4 }, { 246, 10, -2 }, { 95831, 10, -4 }, { 44269, 10, -4 } }, y { { -22671, 10, -4 }, { 25345, 10, -4 }, { -24621, 10, -4 }, { -16574, 10, -4 }, { -30485, 10, -4 }, { -34137, 10, -4 }, { -4414, 10, -4 }, { 29537, 10, -4 }, { -8527, 10, -4 }, { -11574, 10, -4 }, { -7499, 10, -4 }, { 989, 10, -4 }, { -21574, 10, -4 }, { -15599, 10, -4 }, { 8409, 10, -4 }, { 163, 10, -3 }, { 3085, 10, -4 }, { -6574, 10, -4 }, { 2658, 10, -4 }, { 12601, 10, -4 }, { -26574, 10, -4 }, { 11786, 10, -4 }, { 14697, 10, -4 }, { -14571, 10, -4 }, { 17925, 10, -4 }, { -5442, 10, -4 }, { 20021, 10, -4 }, { -11574, 10, -4 }, { -24727, 10, -4 }, { 11483, 10, -4 }, { -21574, 10, -4 }, { 12814, 10, -4 }, { 19887, 10, -4 }, { 24213, 10, -4 }, { 7277, 10, -4 }, { 6652, 10, -4 }, { -1515, 10, -4 }, { -374, 10, -4 }, { -32774, 10, -4 }, { 6764, 10, -4 }, { 19298, 10, -4 }, { -8474, 10, -4 }, { -22196, 10, -4 }, { -30387, 10, -4 }, { -27259, 10, -4 }, { 5583, 10, -4 }, { 13389, 10, -4 }, { 17383, 10, -4 }, { -24674, 10, -4 }, { 6647, 10, -4 }, { 13452, 10, -4 }, { 18982, 10, -4 }, { 23522, 10, -4 }, { 24909, 10, -4 }, { 16251, 10, -4 }, { 26119, 10, -4 }, { 30113, 10, -4 }, { 22307, 10, -4 }, { 11434, 10, -4 }, { 2677, 10, -4 }, { 3121, 10, -4 }, { -9437, 10, -4 }, { 34137, 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, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 28 }, aid2 { 13, 18, 14, 16, 15, 17, 21, 24, 25, 19, 20, 28, 26, 27, 31, 26, 27, 31 } } } } } }, 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 { 818, 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 4 }, { 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 C0000000000048015000001A0440080001AD4480D8003207800002028002204200704200402020 040888180408A808262282111280700024C011089A1780E0F40EE0000310001C8400C000062000 390800000000000000'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-isopropyl-2-methyl-pheny l)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-isopropyl-3-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-2-methyl-5-propan-2-ylphen yl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol" }, { 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-2-methyl-5-propan-2-ylphen yl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methyl-6-propan-2-y lphenol" }, { 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-2-methyl-5-propan-2-ylphen yl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol" }, { 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-2-methyl-4-oxidanyl-5-propan-2 -yl-phenyl)-1,1-bis(oxidanylidene)-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-pr opan-2-yl-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-isopropyl-2-methyl-pheny l)-1,1-diketo-2,1lambda6-benzoxathiol-3-yl]-6-isopropyl-3-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/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30 )27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14 ,30-31H,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NUHCTOLBWMJMLX-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 { 76, 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 "624.00037" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H28Br2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "624.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C (=C(C(=C4)C(C)C)O)Br)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C (=C(C(=C4)C(C)C)O)Br)C" }, { 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 "622.00242" } }, count { heavy-atom 35, 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 } } }