PC-Compounds ::= { { id { id cid 70679470 }, 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 }, element { p, na, o, o, o, 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, 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 }, charge { { aid 2, value 1 }, { aid 7, value -1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 3, 4, 5, 5, 6, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 3, 7, 8, 9, 22, 25, 38, 67, 38, 68, 69, 12, 13, 23, 16, 17, 20, 21, 15, 16, 22, 27, 28, 39, 40, 24, 29, 19, 20, 25, 30, 31, 41, 42, 26, 33, 24, 32, 34, 43, 26, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 35, 38, 60, 61, 62, 36, 63, 37, 64, 37, 65, 66 }, order { single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 12, lbottom 23, right 13, rtop 20, rbottom 21, parity same, type planar } }, 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 }, conformers { { x { { 53429, 10, -4 }, { 44768, 10, -4 }, { 62089, 10, -4 }, { 9673, 10, -3 }, { 44768, 10, -4 }, { 62089, 10, -4 }, { 44768, 10, -4 }, { 58429, 10, -4 }, { 48429, 10, -4 }, { 5369, 10, -4 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 53429, 10, -4 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 62089, 10, -4 }, { 53429, 10, -4 }, { 53429, 10, -4 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 44768, 10, -4 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 53429, 10, -4 }, { 62089, 10, -4 }, { 44768, 10, -4 }, { 44768, 10, -4 }, { 36108, 10, -4 }, { 36108, 10, -4 }, { 53429, 10, -4 }, { 84779, 10, -4 }, { 76118, 10, -4 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 48059, 10, -4 }, { 79409, 10, -4 }, { 73209, 10, -4 }, { 79409, 10, -4 }, { 85609, 10, -4 }, { 9117, 10, -3 }, { 93439, 10, -4 }, { 8497, 10, -3 }, { 47868, 10, -4 }, { 39399, 10, -4 }, { 41668, 10, -4 }, { 10849, 10, -3 }, { 110759, 10, -4 }, { 10229, 10, -3 }, { 9053, 10, -3 }, { 9673, 10, -3 }, { 10293, 10, -3 }, { 65189, 10, -4 }, { 5672, 10, -3 }, { 58989, 10, -4 }, { 44768, 10, -4 }, { 44768, 10, -4 }, { 30739, 10, -4 }, { 30739, 10, -4 }, { 39399, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 } }, y { { 15, 10, -1 }, { 0, 10, 0 }, { 2, 10, 0 }, { 8, 10, 0 }, { 9, 10, 0 }, { 9, 10, 0 }, { 1, 10, 0 }, { 634, 10, -3 }, { 2366, 10, -3 }, { 425, 10, -2 }, { 6, 10, 0 }, { 5, 10, 0 }, { 65, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 65, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { 75, 10, -1 }, { 3, 10, 0 }, { 65, 10, -1 }, { 35, 10, -1 }, { 75, 10, -1 }, { 8, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 65, 10, -1 }, { 5, 10, 0 }, { 75, 10, -1 }, { 8, 10, 0 }, { 6, 10, 0 }, { 8, 10, 0 }, { 65, 10, -1 }, { 75, 10, -1 }, { 85, 10, -1 }, { 269, 10, -2 }, { 481, 10, -2 }, { 662, 10, -2 }, { 538, 10, -2 }, { 319, 10, -2 }, { 862, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 29631, 10, -4 }, { 381, 10, -2 }, { 40369, 10, -4 }, { 55369, 10, -4 }, { 531, 10, -2 }, { 44631, 10, -4 }, { 59631, 10, -4 }, { 681, 10, -2 }, { 70369, 10, -4 }, { 5, 10, 0 }, { 438, 10, -2 }, { 5, 10, 0 }, { 85369, 10, -4 }, { 831, 10, -2 }, { 74631, 10, -4 }, { 538, 10, -2 }, { 862, 10, -2 }, { 619, 10, -2 }, { 781, 10, -2 }, { 869, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 14, 17, 22, 23, 23, 32, 34, 35, 36 }, aid2 { 16, 17, 16, 22, 24, 24, 32, 34, 35, 36, 37, 37 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 988, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E0783C220000000000000000000000000000000000003060 80000000000000014000001A00000820000D04809800320E800003108842A0D208800200002420 000888010608C808263280151280710024C01108998788C8F08EE000030000180000C000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;[4-[(Z)-(2-carboxyphenyl)-(5-isopropyl-2-methyl-4-o xo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-isopropyl-5-methyl-phenyl] phosphate;hydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxo-5-propan- 2-yl-1-cyclohexa-2,5-dienylidene)methyl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxo-5- propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxo-5-propan- 2-ylcyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxidanylidene -5-propan-2-yl-cyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-propan-2-yl-phe nyl] phosphate;hydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;[4-[(Z)-(2-carboxyphenyl)-(5-isopropyl-4-keto-2-met hyl-cyclohexa-2,5-dien-1-ylidene)methyl]-2-isopropyl-5-methyl-phenyl] phosphate;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H31O7P.Na.H2O/c1-15(2)21-13-23(17(5)11-25(21)2 9)27(19-9-7-8-10-20(19)28(30)31)24-14-22(16(3)4)26(12-18(24)6)35-36(32,33)34;; /h7-16H,1-6H3,(H,30,31)(H2,32,33,34);;1H2/q;+1;/p-2/b27-23+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YDIPVQPSQQDDDX-AORMABMESA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "549.16542422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H31NaO8P-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "549.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1C(=C2C=C(C(=O)C=C2C)C(C)C)C3=CC=CC=C3C(=O)O) C(C)C)OP(=O)([O-])[O-].O.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1/C(=C/2\C=C(C(=O)C=C2C)C(C)C)/C3=CC=CC=C3C(= O)O)C(C)C)OP(=O)([O-])[O-].O.[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 128, 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 "549.16542422" } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }