PC-Compounds ::= { { id { id cid 71587624 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { s, s, mg, f, f, f, f, o, o, o, o, 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, 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 }, charge { { aid 3, value 2 }, { aid 18, value -1 }, { aid 19, value -1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 43, 44, 44, 45, 45, 46, 47, 48, 48, 48, 49, 49, 49, 50, 51, 52, 52, 52, 53, 53, 53 }, aid2 { 14, 22, 30, 15, 23, 31, 50, 50, 51, 51, 32, 48, 33, 49, 38, 50, 39, 51, 42, 52, 43, 53, 24, 30, 25, 31, 26, 30, 27, 31, 28, 46, 29, 47, 28, 54, 55, 29, 56, 57, 26, 34, 27, 35, 36, 37, 32, 33, 42, 43, 38, 58, 39, 59, 40, 60, 41, 61, 40, 41, 62, 63, 44, 45, 46, 64, 47, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 14, top 22, bottom 30, below -1, parity any, type tetrahedral }, tetrahedral { center 2, above 15, top 23, bottom 31, below -1, parity any, type tetrahedral } }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 886, 10, -2 }, { 93689, 10, -4 }, { 7587, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 109294, 10, -4 }, { 93446, 10, -4 }, { 1036, 10, -2 }, { 72036, 10, -4 }, { 3732, 10, -3 }, { 107424, 10, -4 }, { 1236, 10, -2 }, { 76808, 10, -4 }, { 836, 10, -2 }, { 102661, 10, -4 }, { 72764, 10, -4 }, { 101656, 10, -4 }, { 72764, 10, -4 }, { 85655, 10, -4 }, { 1086, 10, -2 }, { 9846, 10, -3 }, { 936, 10, -2 }, { 86471, 10, -4 }, { 63301, 10, -4 }, { 99648, 10, -4 }, { 63301, 10, -4 }, { 89706, 10, -4 }, { 1036, 10, -2 }, { 88858, 10, -4 }, { 786, 10, -2 }, { 93025, 10, -4 }, { 1086, 10, -2 }, { 8164, 10, -3 }, { 54641, 10, -4 }, { 105554, 10, -4 }, { 54641, 10, -4 }, { 85671, 10, -4 }, { 45981, 10, -4 }, { 101518, 10, -4 }, { 45981, 10, -4 }, { 91576, 10, -4 }, { 1186, 10, -2 }, { 84026, 10, -4 }, { 1236, 10, -2 }, { 93629, 10, -4 }, { 1186, 10, -2 }, { 100846, 10, -4 }, { 1086, 10, -2 }, { 64818, 10, -4 }, { 2866, 10, -3 }, { 103388, 10, -4 }, { 1336, 10, -2 }, { 79194, 10, -4 }, { 87774, 10, -4 }, { 94676, 10, -4 }, { 83022, 10, -4 }, { 80798, 10, -4 }, { 54641, 10, -4 }, { 111717, 10, -4 }, { 54641, 10, -4 }, { 79507, 10, -4 }, { 40611, 10, -4 }, { 89074, 10, -4 }, { 1298, 10, -2 }, { 95109, 10, -4 }, { 1217, 10, -2 }, { 1068, 10, -2 }, { 113969, 10, -4 }, { 1117, 10, -2 }, { 10323, 10, -3 }, { 60527, 10, -4 }, { 60343, 10, -4 }, { 69109, 10, -4 }, { 3403, 10, -3 }, { 99726, 10, -4 }, { 1336, 10, -2 }, { 1398, 10, -2 }, { 1336, 10, -2 }, { 73173, 10, -4 }, { 80673, 10, -4 }, { 85215, 10, -4 } }, y { { -11594, 10, -4 }, { -8628, 10, -4 }, { 5959, 10, -4 }, { -21594, 10, -4 }, { -6594, 10, -4 }, { 58527, 10, -4 }, { 51537, 10, -4 }, { -2934, 10, -4 }, { -29393, 10, -4 }, { -21594, 10, -4 }, { 41308, 10, -4 }, { -2934, 10, -4 }, { -48816, 10, -4 }, { -2934, 10, -4 }, { -13043, 10, -4 }, { -19641, 10, -4 }, { 6283, 10, -4 }, { -3547, 10, -4 }, { 8021, 10, -4 }, { -28914, 10, -4 }, { -28051, 10, -4 }, { -20254, 10, -4 }, { -1555, 10, -3 }, { -16594, 10, -4 }, { 16019, 10, -4 }, { -6594, 10, -4 }, { 17099, 10, -4 }, { -20254, 10, -4 }, { -25261, 10, -4 }, { -11594, 10, -4 }, { 135, 10, -3 }, { -11594, 10, -4 }, { -32183, 10, -4 }, { -21594, 10, -4 }, { 24089, 10, -4 }, { -1594, 10, -4 }, { 26248, 10, -4 }, { -16594, 10, -4 }, { 33238, 10, -4 }, { -6594, 10, -4 }, { 34318, 10, -4 }, { -11594, 10, -4 }, { -41894, 10, -4 }, { -20254, 10, -4 }, { -44684, 10, -4 }, { -28914, 10, -4 }, { -37762, 10, -4 }, { 5727, 10, -4 }, { -36315, 10, -4 }, { -16594, 10, -4 }, { 50457, 10, -4 }, { -2934, 10, -4 }, { -58527, 10, -4 }, { -22375, 10, -4 }, { -2636, 10, -3 }, { -10398, 10, -4 }, { -18052, 10, -4 }, { -27794, 10, -4 }, { 23419, 10, -4 }, { 4606, 10, -4 }, { 26918, 10, -4 }, { -3494, 10, -4 }, { 3999, 10, -3 }, { -20254, 10, -4 }, { -50705, 10, -4 }, { -34284, 10, -4 }, { -39491, 10, -4 }, { 2627, 10, -4 }, { 11096, 10, -4 }, { 8827, 10, -4 }, { -3184, 10, -3 }, { -40606, 10, -4 }, { -4079, 10, -3 }, { -13494, 10, -4 }, { 45454, 10, -4 }, { -9134, 10, -4 }, { -2934, 10, -4 }, { 3266, 10, -4 }, { -60006, 10, -4 }, { -64548, 10, -4 }, { -57048, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 2, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 24, 24, 25, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 37, 38, 39, 42, 43, 44, 45 }, aid2 { 22, 23, 24, 30, 25, 31, 26, 30, 27, 31, 28, 46, 29, 47, 26, 34, 27, 35, 36, 37, 32, 33, 42, 43, 38, 39, 40, 41, 40, 41, 44, 45, 46, 47 } } } } } }, 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 { 49, 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 20 }, { 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 0 }, { 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 14 }, { 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 '00000371E07FBDC0600020000000000000000000000162C000003C78 8100000000005801FE00001F0400000000080CC5D616BFD6B608140AA00134676444CAD82D7172 B009D8203FFC988F6EE2E4B99B95302A6EC01BDAE827B050030000400002000000200080000400 000040000000000000'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 "magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl) methylsulfinyl]benzimidazol-1-ide" }, { 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 "magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridiny l)methylsulfinyl]benzimidazol-1-ide" }, { 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 "magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-y l)methylsulfinyl]benzimidazol-1-ide" }, { 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 "magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-y l)methylsulfinyl]benzimidazol-1-ide" }, { 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 "magnesium;5-[bis(fluoranyl)methoxy]-2-[(3,4-dimethoxypyrid in-2-yl)methylsulfinyl]benzimidazol-1-ide" }, { 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 "magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl) methylsulfinyl]benzimidazol-1-ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C16H14F2N3O4S.Mg/c2*1-23-13-5-6-19-12(14(13)24-2 )8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h2*3-7,15H,8H2,1-2H3;/q2*-1 ;+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RDRUTBCDIVCMMX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "788.1196586" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H28F4MgN6O8S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "789.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.CO C1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Mg+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.CO C1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Mg+2]" }, { 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 { 182, 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 "788.1196586" } }, count { heavy-atom 53, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }