PC-Compounds ::= { { id { id cid 70629307 }, 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, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, element { ca, s, s, 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, 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, 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 1, value 2 }, { aid 4, value -1 }, { aid 5, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51 }, aid2 { 18, 20, 19, 21, 46, 47, 46, 47, 12, 26, 27, 28, 13, 29, 30, 31, 14, 32, 33, 34, 15, 35, 36, 37, 16, 22, 17, 23, 16, 24, 17, 25, 52, 53, 38, 42, 46, 39, 43, 47, 22, 24, 23, 25, 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, 40, 94, 95, 41, 96, 97, 44, 98, 99, 45, 100, 101, 102, 103, 104, 105, 106, 107, 48, 108, 109, 49, 110, 111, 50, 112, 113, 51, 114, 115, 116, 117, 118, 119, 120, 121 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 2, top 38, bottom 42, below 46, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 39, bottom 43, below 47, 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, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, conformers { { x { { 71962, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 85622, 10, -4 }, { 75622, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 123923, 10, -4 }, { 110263, 10, -4 }, { 120263, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 84282, 10, -4 }, { 73301, 10, -4 }, { 74282, 10, -4 }, { 78301, 10, -4 }, { 94282, 10, -4 }, { 53301, 10, -4 }, { 69282, 10, -4 }, { 88301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 59282, 10, -4 }, { 93301, 10, -4 }, { 54282, 10, -4 }, { 103301, 10, -4 }, { 97942, 10, -4 }, { 31951, 10, -4 }, { 83913, 10, -4 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 45981, 10, -4 }, { 68862, 10, -4 }, { 66592, 10, -4 }, { 75062, 10, -4 }, { 80252, 10, -4 }, { 88722, 10, -4 }, { 90991, 10, -4 }, { 80991, 10, -4 }, { 72522, 10, -4 }, { 70252, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 29781, 10, -4 }, { 35981, 10, -4 }, { 120823, 10, -4 }, { 129292, 10, -4 }, { 127023, 10, -4 }, { 104893, 10, -4 }, { 107163, 10, -4 }, { 115632, 10, -4 }, { 125632, 10, -4 }, { 123363, 10, -4 }, { 114893, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 83205, 10, -4 }, { 90108, 10, -4 }, { 72225, 10, -4 }, { 79127, 10, -4 }, { 75359, 10, -4 }, { 68456, 10, -4 }, { 79378, 10, -4 }, { 72475, 10, -4 }, { 99651, 10, -4 }, { 97382, 10, -4 }, { 88913, 10, -4 }, { 53301, 10, -4 }, { 47101, 10, -4 }, { 53301, 10, -4 }, { 68205, 10, -4 }, { 75108, 10, -4 }, { 87225, 10, -4 }, { 94127, 10, -4 }, { 60359, 10, -4 }, { 53456, 10, -4 }, { 94378, 10, -4 }, { 87475, 10, -4 }, { 48913, 10, -4 }, { 51182, 10, -4 }, { 59651, 10, -4 }, { 103301, 10, -4 }, { 109501, 10, -4 }, { 103301, 10, -4 } }, y { { -567, 10, -3 }, { -3067, 10, -3 }, { 2933, 10, -3 }, { -1067, 10, -3 }, { 433, 10, -3 }, { -2567, 10, -3 }, { 433, 10, -3 }, { -6067, 10, -3 }, { 5933, 10, -3 }, { -6067, 10, -3 }, { 2933, 10, -3 }, { -5567, 10, -3 }, { 4933, 10, -3 }, { -5567, 10, -3 }, { 3433, 10, -3 }, { -6067, 10, -3 }, { 4433, 10, -3 }, { -2567, 10, -3 }, { 1933, 10, -3 }, { -4067, 10, -3 }, { 3433, 10, -3 }, { -4567, 10, -3 }, { 4433, 10, -3 }, { -4567, 10, -3 }, { 2933, 10, -3 }, { -6567, 10, -3 }, { -6933, 10, -3 }, { -5201, 10, -3 }, { 6933, 10, -3 }, { 5933, 10, -3 }, { 5933, 10, -3 }, { -6567, 10, -3 }, { -6933, 10, -3 }, { -5201, 10, -3 }, { 2433, 10, -3 }, { 2067, 10, -3 }, { 3799, 10, -3 }, { -3433, 10, -3 }, { 1933, 10, -3 }, { -3433, 10, -3 }, { 2799, 10, -3 }, { -1701, 10, -3 }, { 1933, 10, -3 }, { -4299, 10, -3 }, { 2799, 10, -3 }, { -2067, 10, -3 }, { 933, 10, -3 }, { -4299, 10, -3 }, { 36651, 10, -4 }, { -51651, 10, -4 }, { 36651, 10, -4 }, { -6687, 10, -3 }, { 4743, 10, -3 }, { -4257, 10, -3 }, { 4743, 10, -3 }, { -4257, 10, -3 }, { 2313, 10, -3 }, { -603, 10, -2 }, { -6877, 10, -3 }, { -71039, 10, -4 }, { -7243, 10, -3 }, { -747, 10, -2 }, { -6623, 10, -3 }, { -4891, 10, -3 }, { -4664, 10, -3 }, { -5511, 10, -3 }, { 6933, 10, -3 }, { 7553, 10, -3 }, { 6933, 10, -3 }, { 5313, 10, -3 }, { 5933, 10, -3 }, { 6553, 10, -3 }, { 6553, 10, -3 }, { 5933, 10, -3 }, { 5313, 10, -3 }, { -71039, 10, -4 }, { -6877, 10, -3 }, { -603, 10, -2 }, { -6623, 10, -3 }, { -747, 10, -2 }, { -7243, 10, -3 }, { -5511, 10, -3 }, { -4664, 10, -3 }, { -4891, 10, -3 }, { 297, 10, -2 }, { 2123, 10, -3 }, { 18961, 10, -4 }, { 1757, 10, -3 }, { 153, 10, -2 }, { 2377, 10, -3 }, { 4109, 10, -3 }, { 4336, 10, -3 }, { 3489, 10, -3 }, { -40436, 10, -4 }, { -36451, 10, -4 }, { 13224, 10, -4 }, { 1721, 10, -3 }, { -28224, 10, -4 }, { -3221, 10, -3 }, { 34096, 10, -4 }, { 30111, 10, -4 }, { -2011, 10, -3 }, { -1164, 10, -3 }, { -1391, 10, -3 }, { 2553, 10, -3 }, { 1933, 10, -3 }, { 1313, 10, -3 }, { -49096, 10, -4 }, { -45111, 10, -4 }, { 21885, 10, -4 }, { 2587, 10, -3 }, { -36885, 10, -4 }, { -4087, 10, -3 }, { 42756, 10, -4 }, { 38771, 10, -4 }, { -48551, 10, -4 }, { -5702, 10, -3 }, { -54751, 10, -4 }, { 30451, 10, -4 }, { 36651, 10, -4 }, { 42851, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 14, 15, 15, 18, 19, 20, 20, 21, 21 }, aid2 { 16, 22, 17, 23, 16, 24, 17, 25, 42, 43, 22, 24, 23, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 405, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 16 }, { 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 "2021.05.07" }, value binary '00000371F07C38006000080000000000000000000000000000003060 00000000000000014000001A04000000000E0080D800320980000008880220D208000200002008 10008819000088082032A0111080200024800028880788C8E08F80000280000000000000050000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "calcium;2-(3,5-ditert-butylphenyl)sulfanyl-2-methyl-heptan oate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "calcium;2-[(3,5-ditert-butylphenyl)thio]-2-methylheptanoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "calcium;2-(3,5-ditert-butylphenyl)sulfanyl-2-methyl heptanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "calcium;2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptano ate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "calcium;2-(3,5-ditert-butylphenyl)sulfanyl-2-methyl-heptan oate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "calcium;2-[(3,5-ditert-butylphenyl)thio]-2-methyl-enanthate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/2C22H36O2S.Ca/c2*1-9-10-11-12-22(8,19(23)24)25-18 -14-16(20(2,3)4)13-17(15-18)21(5,6)7;/h2*13-15H,9-12H2,1-8H3,(H,23,24);/q;;+2/ p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IONJLAAHCJPNRS-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "766.4341439" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C44H70CaO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "767.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.CCCCC C(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.[Ca+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.CCCCC C(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.[Ca+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 131, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "766.4341439" } }, count { heavy-atom 51, 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 } } }