PC-Compounds ::= { { id { id cid 130565 }, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, element { s, s, mg, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 2 }, { aid 17, value -1 }, { aid 18, value -1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 4, 4, 5, 5, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 35, 35, 36, 36, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52 }, aid2 { 6, 23, 33, 7, 24, 34, 25, 49, 26, 50, 45, 51, 46, 52, 89, 90, 91, 92, 93, 94, 19, 31, 20, 32, 33, 35, 34, 36, 33, 37, 34, 38, 21, 23, 22, 24, 25, 29, 26, 30, 53, 54, 55, 56, 27, 28, 31, 39, 32, 40, 57, 58, 59, 60, 61, 62, 63, 64, 37, 41, 38, 42, 43, 44, 65, 66, 67, 68, 69, 70, 45, 71, 46, 72, 47, 73, 48, 74, 47, 48, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 6, top 23, bottom 33, below -1, parity any, type tetrahedral }, tetrahedral { center 2, above 7, top 24, bottom 34, 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, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, conformers { { x { { 68655, 10, -4 }, { 65309, 10, -4 }, { 52579, 10, -4 }, { 73485, 10, -4 }, { 100309, 10, -4 }, { 76724, 10, -4 }, { 60309, 10, -4 }, { 84133, 10, -4 }, { 1403, 10, -3 }, { 14186, 10, -3 }, { 14186, 10, -3 }, { 58254, 10, -4 }, { 49276, 10, -4 }, { 85309, 10, -4 }, { 78365, 10, -4 }, { 49473, 10, -4 }, { 62364, 10, -4 }, { 49473, 10, -4 }, { 58426, 10, -4 }, { 80309, 10, -4 }, { 66495, 10, -4 }, { 85309, 10, -4 }, { 59505, 10, -4 }, { 70309, 10, -4 }, { 65416, 10, -4 }, { 95309, 10, -4 }, { 56266, 10, -4 }, { 100309, 10, -4 }, { 75645, 10, -4 }, { 80309, 10, -4 }, { 48196, 10, -4 }, { 95309, 10, -4 }, { 69734, 10, -4 }, { 55309, 10, -4 }, { 76357, 10, -4 }, { 4001, 10, -3 }, { 66415, 10, -4 }, { 4001, 10, -3 }, { 55186, 10, -4 }, { 110309, 10, -4 }, { 82263, 10, -4 }, { 3135, 10, -3 }, { 6238, 10, -3 }, { 3135, 10, -3 }, { 78227, 10, -4 }, { 2269, 10, -3 }, { 68286, 10, -4 }, { 2269, 10, -3 }, { 72406, 10, -4 }, { 110309, 10, -4 }, { 80097, 10, -4 }, { 5369, 10, -4 }, { 58026, 10, -4 }, { 53319, 10, -4 }, { 64483, 10, -4 }, { 71385, 10, -4 }, { 78147, 10, -4 }, { 81318, 10, -4 }, { 73143, 10, -4 }, { 74939, 10, -4 }, { 77209, 10, -4 }, { 85678, 10, -4 }, { 42524, 10, -4 }, { 98409, 10, -4 }, { 49023, 10, -4 }, { 54517, 10, -4 }, { 6135, 10, -3 }, { 110309, 10, -4 }, { 116509, 10, -4 }, { 110309, 10, -4 }, { 88427, 10, -4 }, { 3135, 10, -3 }, { 56216, 10, -4 }, { 3135, 10, -3 }, { 65783, 10, -4 }, { 1732, 10, -3 }, { 66242, 10, -4 }, { 71736, 10, -4 }, { 7857, 10, -3 }, { 110309, 10, -4 }, { 116509, 10, -4 }, { 110309, 10, -4 }, { 8577, 10, -3 }, { 77595, 10, -4 }, { 74424, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 147229, 10, -4 }, { 13649, 10, -3 }, { 147229, 10, -4 }, { 13649, 10, -3 }, { 63624, 10, -4 }, { 52885, 10, -4 } }, y { { 51836, 10, -4 }, { 48833, 10, -4 }, { 66386, 10, -4 }, { 16105, 10, -4 }, { 22853, 10, -4 }, { 4593, 10, -3 }, { 57494, 10, -4 }, { 101735, 10, -4 }, { 38833, 10, -4 }, { 55781, 10, -4 }, { 80758, 10, -4 }, { 136539, 10, -4 }, { 33823, 10, -4 }, { 48833, 10, -4 }, { 6671, 10, -3 }, { 40786, 10, -4 }, { 68448, 10, -4 }, { 56881, 10, -4 }, { 37858, 10, -4 }, { 40173, 10, -4 }, { 31953, 10, -4 }, { 31513, 10, -4 }, { 478, 10, -2 }, { 40173, 10, -4 }, { 22011, 10, -4 }, { 31513, 10, -4 }, { 17975, 10, -4 }, { 40173, 10, -4 }, { 35988, 10, -4 }, { 22853, 10, -4 }, { 23881, 10, -4 }, { 48833, 10, -4 }, { 61777, 10, -4 }, { 48833, 10, -4 }, { 76446, 10, -4 }, { 43833, 10, -4 }, { 77526, 10, -4 }, { 53833, 10, -4 }, { 8034, 10, -4 }, { 40173, 10, -4 }, { 84516, 10, -4 }, { 38833, 10, -4 }, { 86676, 10, -4 }, { 58833, 10, -4 }, { 93666, 10, -4 }, { 43833, 10, -4 }, { 94745, 10, -4 }, { 53833, 10, -4 }, { 6164, 10, -4 }, { 22853, 10, -4 }, { 110885, 10, -4 }, { 43833, 10, -4 }, { 53821, 10, -4 }, { 47389, 10, -4 }, { 38053, 10, -4 }, { 34067, 10, -4 }, { 30316, 10, -4 }, { 3849, 10, -3 }, { 41661, 10, -4 }, { 25953, 10, -4 }, { 17483, 10, -4 }, { 19753, 10, -4 }, { 21379, 10, -4 }, { 54203, 10, -4 }, { 8703, 10, -4 }, { 187, 10, -3 }, { 7364, 10, -4 }, { 33973, 10, -4 }, { 40173, 10, -4 }, { 46373, 10, -4 }, { 83847, 10, -4 }, { 32633, 10, -4 }, { 87345, 10, -4 }, { 65033, 10, -4 }, { 100418, 10, -4 }, { 56933, 10, -4 }, { 6833, 10, -4 }, { 0, 10, 0 }, { 5494, 10, -4 }, { 16653, 10, -4 }, { 22853, 10, -4 }, { 29053, 10, -4 }, { 113387, 10, -4 }, { 116557, 10, -4 }, { 108383, 10, -4 }, { 49203, 10, -4 }, { 46933, 10, -4 }, { 38464, 10, -4 }, { 58881, 10, -4 }, { 58881, 10, -4 }, { 83858, 10, -4 }, { 83858, 10, -4 }, { 139639, 10, -4 }, { 139639, 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, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 25, 26, 27, 28, 35, 35, 36, 36, 37, 38, 41, 42, 43, 44, 45, 46 }, aid2 { 23, 24, 19, 31, 20, 32, 33, 35, 34, 36, 33, 37, 34, 38, 21, 22, 25, 26, 27, 28, 31, 32, 37, 41, 38, 42, 43, 44, 45, 46, 47, 48, 47, 48 } } } } } }, 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 { 453, 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 17 }, { 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 3 }, { 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 10 }, { 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 '00000371F07FBC00600020000000000000000000000162C000003C78 8100000000005801FE00001E04000800000C0CC5DE06BFD6B608140AA00334676440CAD82D7132 B009D8203E7C988C6EE2E4B99B9430286EC01BC8E827B050030E00400002000000200080000400 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-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)m ethylsulfinyl]benzimidazol-1-ide;trihydrate" }, { 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-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl )methylsulfinyl]benzimidazol-1-ide;trihydrate" }, { 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-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl )methylsulfinyl]benzimidazol-1-ide;trihydrate" }, { 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-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl )methylsulfinyl]benzimidazol-1-ide;trihydrate" }, { 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-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-y l)methylsulfinyl]benzimidazol-1-ide;trihydrate" }, { 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-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)m ethylsulfinyl]benzimidazol-1-ide;trihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)2 3-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/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 "VEVZQDGATGBLIC-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 "766.2305110" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H42MgN6O9S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "767.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN =C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.O.O.O.[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 "CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN =C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.O.O.O.[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 { 166, 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 "766.2305110" } }, count { heavy-atom 52, 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 6, tautomers 1 } } }