PC-Compound ::= { id { id cid 11954060 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 6, 12, 50, 12, 17, 51, 6, 7, 25, 9, 26, 8, 27, 28, 10, 29, 30, 11, 31, 12, 32, 33, 16, 34, 14, 15, 35, 36, 17, 37, 38, 18, 39, 40, 21, 41, 19, 42, 20, 43, 44, 22, 48, 45, 46, 47, 23, 49, 24, 52, 24, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 14, bottom 19, below 42, parity clockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 31, right 11, rtop 34, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 11, lbottom 41, right 21, rtop 49, rbottom 23, parity opposite, type planar }, planar { left 19, ltop 17, lbottom 48, right 22, rtop 52, rbottom 24, parity opposite, type planar }, planar { left 23, ltop 21, lbottom 53, right 24, rtop 22, rbottom 54, 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 }, conformers { { x { { 111603, 10, -4 }, { 159904, 10, -4 }, { 151244, 10, -4 }, { 54641, 10, -4 }, { 116603, 10, -4 }, { 106603, 10, -4 }, { 125263, 10, -4 }, { 133923, 10, -4 }, { 97942, 10, -4 }, { 142583, 10, -4 }, { 89282, 10, -4 }, { 151244, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 120987, 10, -4 }, { 102218, 10, -4 }, { 121278, 10, -4 }, { 129248, 10, -4 }, { 137908, 10, -4 }, { 129938, 10, -4 }, { 97942, 10, -4 }, { 138598, 10, -4 }, { 146569, 10, -4 }, { 89282, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 40611, 10, -4 }, { 71962, 10, -4 }, { 165273, 10, -4 }, { 54641, 10, -4 }, { 6001, 10, -3 }, { 63301, 10, -4 }, { 49272, 10, -4 } }, y { { -1574, 10, -3 }, { -294, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { -294, 10, -2 }, { -244, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { -294, 10, -2 }, { 6, 10, -2 }, { 306, 10, -2 }, { -94, 10, -2 }, { 356, 10, -2 }, { -244, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { -244, 10, -2 }, { -20016, 10, -4 }, { -20016, 10, -4 }, { -3415, 10, -3 }, { -3415, 10, -3 }, { -1965, 10, -3 }, { -1965, 10, -3 }, { -356, 10, -2 }, { -3415, 10, -3 }, { -3415, 10, -3 }, { -182, 10, -2 }, { 14523, 10, -4 }, { 21426, 10, -4 }, { 6677, 10, -4 }, { -226, 10, -4 }, { 21677, 10, -4 }, { 14774, 10, -4 }, { -356, 10, -2 }, { 68, 10, -2 }, { 29523, 10, -4 }, { 36426, 10, -4 }, { 40969, 10, -4 }, { 387, 10, -2 }, { 30231, 10, -4 }, { -125, 10, -2 }, { -182, 10, -2 }, { -263, 10, -2 }, { 118, 10, -2 }, { -113, 10, -2 }, { -356, 10, -2 }, { -275, 10, -2 } }, style { annotation { wedge-up, wedge-down, wedge-down }, aid1 { 5, 6, 17 }, aid2 { 7, 9, 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 462, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E0783800000000000000000000001200000000000000000000 000000000000000000001A00000800000814A08002020800000600880020D20800000000200000 08080100000808141200210002500004C00008B00388EC2CC00000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-te traenyl]oxiran-2-yl]butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-te traenyl]-2-oxiranyl]butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-te traenyl]oxiran-2-yl]butanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-oxidanyltetradeca-1,3,5,7-t etraenyl]oxiran-2-yl]butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-te traenyl]oxiran-2-yl]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19 (24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H, 22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YNHSGCYEQVDEOY-UZDWIPAXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 334214409, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H30O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3344498, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCC(C=CC=CC=CC=CC1C(O1)CCCC(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 701, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 334214409, 10, -6 } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }