PC-Compound ::= { id { id cid 23663404 }, 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 }, element { na, 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, 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 1 }, { aid 5, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 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, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 29, 30, 30, 30 }, aid2 { 5, 8, 13, 10, 39, 21, 56, 27, 27, 8, 9, 12, 31, 11, 32, 10, 14, 33, 11, 34, 35, 36, 13, 15, 16, 17, 37, 18, 38, 19, 20, 21, 40, 19, 41, 42, 23, 43, 44, 22, 45, 25, 26, 46, 24, 47, 48, 27, 51, 52, 28, 49, 50, 53, 54, 55, 29, 30, 57, 58, 59 }, order { ionic, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 11, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 14, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 4, top 22, bottom 17, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 21, top 25, bottom 26, below 46, parity any, type tetrahedral }, planar { left 14, ltop 9, lbottom 37, right 17, rtop 40, rbottom 21, parity opposite, 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 }, conformers { { x { { 264, 10, -2 }, { 53464, 10, -4 }, { 6738, 10, -3 }, { 33969, 10, -4 }, { 33005, 10, -4 }, { 2, 10, 0 }, { 48464, 10, -4 }, { 56555, 10, -4 }, { 51561, 10, -4 }, { 61502, 10, -4 }, { 64582, 10, -4 }, { 40374, 10, -4 }, { 43464, 10, -4 }, { 45697, 10, -4 }, { 3022, 10, -3 }, { 36615, 10, -4 }, { 4978, 10, -3 }, { 23191, 10, -4 }, { 2641, 10, -3 }, { 39815, 10, -4 }, { 43916, 10, -4 }, { 48, 10, -1 }, { 3321, 10, -3 }, { 3641, 10, -3 }, { 42136, 10, -4 }, { 57947, 10, -4 }, { 29805, 10, -4 }, { 46219, 10, -4 }, { 50302, 10, -4 }, { 54385, 10, -4 }, { 41594, 10, -4 }, { 63438, 10, -4 }, { 45435, 10, -4 }, { 58689, 10, -4 }, { 70242, 10, -4 }, { 67693, 10, -4 }, { 3953, 10, -3 }, { 28373, 10, -4 }, { 73546, 10, -4 }, { 55947, 10, -4 }, { 17131, 10, -4 }, { 22279, 10, -4 }, { 45255, 10, -4 }, { 43688, 10, -4 }, { 40281, 10, -4 }, { 50531, 10, -4 }, { 2777, 10, -3 }, { 29336, 10, -4 }, { 37821, 10, -4 }, { 37002, 10, -4 }, { 4185, 10, -3 }, { 40283, 10, -4 }, { 57309, 10, -4 }, { 64114, 10, -4 }, { 58584, 10, -4 }, { 30334, 10, -4 }, { 48726, 10, -4 }, { 56917, 10, -4 }, { 60045, 10, -4 } }, y { { 76786, 10, -4 }, { 17991, 10, -4 }, { -14925, 10, -4 }, { -31144, 10, -4 }, { 69278, 10, -4 }, { 57838, 10, -4 }, { 2603, 10, -4 }, { 8481, 10, -4 }, { -6843, 10, -4 }, { -6835, 10, -4 }, { 2617, 10, -4 }, { 8481, 10, -4 }, { 17991, 10, -4 }, { -14944, 10, -4 }, { 6158, 10, -4 }, { 25839, 10, -4 }, { -24072, 10, -4 }, { 13845, 10, -4 }, { 23752, 10, -4 }, { 35313, 10, -4 }, { -32172, 10, -4 }, { -41301, 10, -4 }, { 42821, 10, -4 }, { 52296, 10, -4 }, { -49401, 10, -4 }, { -42329, 10, -4 }, { 59804, 10, -4 }, { -5853, 10, -3 }, { -67658, 10, -4 }, { -76786, 10, -4 }, { -2402, 10, -4 }, { 13468, 10, -4 }, { -5887, 10, -4 }, { -1236, 10, -3 }, { 87, 10, -4 }, { 798, 10, -3 }, { -14306, 10, -4 }, { 24, 10, -3 }, { -14277, 10, -4 }, { -24709, 10, -4 }, { 12533, 10, -4 }, { 28375, 10, -4 }, { 32339, 10, -4 }, { 40154, 10, -4 }, { -37195, 10, -4 }, { -4696, 10, -3 }, { 45795, 10, -4 }, { 3798, 10, -3 }, { -44949, 10, -4 }, { -52877, 10, -4 }, { 49322, 10, -4 }, { 57137, 10, -4 }, { -48496, 10, -4 }, { -42966, 10, -4 }, { -36162, 10, -4 }, { -36166, 10, -4 }, { -79318, 10, -4 }, { -82446, 10, -4 }, { -74255, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wavy }, aid1 { 7, 8, 9, 10, 12, 12, 13, 15, 16, 18, 21, 22 }, aid2 { 31, 32, 14, 3, 13, 15, 16, 18, 19, 19, 4, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 665, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07838200000000000000000000000000001A2000000300000 000000120048010000001A00000800000D14A09802320E80000600C81220D20808020800202000 0888010408880C363284311A827820A5C01108B807C8E8FC8E8000020000080000000004000010 000084000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-me thyl-oct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl]but anoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-me thyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl]buta noate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-me thyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]b utanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;4-[(1R,2R,3aS,8bS)-1-[(E,3S)-4-methyl-3-oxidanyl-oct- 1-en-6-ynyl]-2-oxidanyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-y l]butanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-me thyl-oct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl]but yrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-2 1-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23 ,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-, 23-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "YTCZZXIRLARSET-VJRSQJMHSA-M" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 420191268, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C24H29NaO5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 420473829, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)[O-])O)O.[Na +]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C3=C(O2)C(=C C=C3)CCCC(=O)[O-])O)O.[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 898, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 420191268, 10, -6 } } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }