PC-Compounds ::= { { id { id cid 54380719 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 4, 5, 23, 65, 23, 5, 6, 26, 7, 27, 8, 28, 29, 9, 30, 17, 31, 32, 10, 33, 13, 34, 35, 12, 15, 36, 37, 14, 38, 39, 14, 44, 45, 42, 43, 16, 40, 41, 18, 46, 47, 23, 48, 49, 19, 50, 51, 20, 52, 53, 21, 54, 55, 22, 56, 57, 24, 58, 59, 25, 60, 61, 62, 63, 64 }, order { single, single, single, single, double, 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, 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 4, above 1, top 5, bottom 6, below 26, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 27, parity any, type tetrahedral }, planar { left 7, ltop 5, lbottom 30, right 9, rtop 10, rbottom 33, parity any, 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 }, conformers { { x { { 73671, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 78671, 10, -4 }, { 6001, 10, -3 }, { 87331, 10, -4 }, { 5135, 10, -3 }, { 95991, 10, -4 }, { 104651, 10, -4 }, { 139292, 10, -4 }, { 130632, 10, -4 }, { 113312, 10, -4 }, { 121972, 10, -4 }, { 147953, 10, -4 }, { 156613, 10, -4 }, { 4269, 10, -3 }, { 165273, 10, -4 }, { 173933, 10, -4 }, { 182594, 10, -4 }, { 191254, 10, -4 }, { 199914, 10, -4 }, { 3403, 10, -3 }, { 208574, 10, -4 }, { 217235, 10, -4 }, { 64287, 10, -4 }, { 83055, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 87331, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 95991, 10, -4 }, { 108637, 10, -4 }, { 100666, 10, -4 }, { 143278, 10, -4 }, { 135307, 10, -4 }, { 126647, 10, -4 }, { 134617, 10, -4 }, { 143967, 10, -4 }, { 151938, 10, -4 }, { 125957, 10, -4 }, { 117987, 10, -4 }, { 109326, 10, -4 }, { 117297, 10, -4 }, { 160598, 10, -4 }, { 152628, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 161288, 10, -4 }, { 169258, 10, -4 }, { 177919, 10, -4 }, { 169948, 10, -4 }, { 178608, 10, -4 }, { 186579, 10, -4 }, { 195239, 10, -4 }, { 187269, 10, -4 }, { 195929, 10, -4 }, { 203899, 10, -4 }, { 21256, 10, -3 }, { 204589, 10, -4 }, { 214135, 10, -4 }, { 222604, 10, -4 }, { 220335, 10, -4 }, { 2, 10, 0 } }, y { { -616, 10, -3 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -1884, 10, -4 }, { -1884, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 137, 10, -2 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -37, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2869, 10, -4 }, { -6, 10, -2 }, { 7869, 10, -4 }, { 44, 10, -2 } }, style { annotation { wavy, wavy, crossed }, aid1 { 4, 5, 7 }, aid2 { 6, 7, 9 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 351, 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 3 }, { 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 1 }, { 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 18 }, { 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 '00000371F07830000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800041200210002500004C00008200388ECACC000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-hexadec-1-enyloxiran-2-yl)butanoic acid" }, { 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 "4-(3-hexadec-1-enyl-2-oxiranyl)butanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-hexadec-1-enyloxiran-2-yl)butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-hexadec-1-enyloxiran-2-yl)butanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-hexadec-1-enyloxiran-2-yl)butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-hexadec-1-enyloxiran-2-yl)butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17- 20-21(25-20)18-16-19-22(23)24/h15,17,20-21H,2-14,16,18-19H2,1H3,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UZRYAAGGPGXUCC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.29774513" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H40O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCC=CC1C(O1)CCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCC=CC1C(O1)CCCC(=O)O" }, { 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 { 498, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.29774513" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }