PC-Compounds ::= { { id { id cid 56666391 }, 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 { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 59, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 34, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 17, 43, 44, 16, 19, 45, 46, 18, 47, 48, 20, 49, 20, 52, 53, 21, 50, 51, 54, 22, 55, 56, 23, 57, 58 }, order { 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, double, 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 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity any, type tetrahedral }, planar { left 17, ltop 14, lbottom 49, right 20, rtop 18, 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, 55, 56, 57, 58, 59 }, conformers { { x { { 137583, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 142583, 10, -4 }, { 123923, 10, -4 }, { 151244, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 159904, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 128199, 10, -4 }, { 146967, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 155229, 10, -4 }, { 147258, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 156804, 10, -4 }, { 165273, 10, -4 }, { 163004, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 63301, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 49272, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 2, 10, 0 } }, y { { -3993, 10, -3 }, { 3373, 10, -3 }, { 3373, 10, -3 }, { -3127, 10, -3 }, { -3127, 10, -3 }, { -2627, 10, -3 }, { -2627, 10, -3 }, { -3127, 10, -3 }, { -2627, 10, -3 }, { -3127, 10, -3 }, { -3127, 10, -3 }, { -2627, 10, -3 }, { -3127, 10, -3 }, { -2627, 10, -3 }, { -127, 10, -3 }, { -1127, 10, -3 }, { -3127, 10, -3 }, { -1627, 10, -3 }, { 373, 10, -3 }, { -2627, 10, -3 }, { 1373, 10, -3 }, { 1873, 10, -3 }, { 2873, 10, -3 }, { -35654, 10, -4 }, { -35654, 10, -4 }, { -2152, 10, -3 }, { -2152, 10, -3 }, { -2152, 10, -3 }, { -2152, 10, -3 }, { -36019, 10, -4 }, { -36019, 10, -4 }, { -2152, 10, -3 }, { -2152, 10, -3 }, { -36639, 10, -4 }, { -3437, 10, -3 }, { -25901, 10, -4 }, { -36019, 10, -4 }, { -36019, 10, -4 }, { -2152, 10, -3 }, { -2152, 10, -3 }, { -36019, 10, -4 }, { -36019, 10, -4 }, { -2152, 10, -3 }, { -2152, 10, -3 }, { -2346, 10, -4 }, { 4556, 10, -4 }, { -10193, 10, -4 }, { -17096, 10, -4 }, { -3747, 10, -3 }, { 4807, 10, -4 }, { -2096, 10, -4 }, { -17346, 10, -4 }, { -10444, 10, -4 }, { -2937, 10, -3 }, { 12654, 10, -4 }, { 19556, 10, -4 }, { 19807, 10, -4 }, { 12904, 10, -4 }, { 3993, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 4, 5 }, aid2 { 6, 7 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 325, 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 16 }, { 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 0008080100000800001200010002400004800008000388C8A08000000000000000000000000000 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 "(Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoic 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 "(Z)-16-(3-ethyl-2-oxiranyl)-8-hexadecenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoic 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/C20H36O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7 -9-11-13-15-17-20(21)22/h3,5,18-19H,2,4,6-17H2,1H3,(H,21,22)/b5-3-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "USHUISUSFJXNPN-HYXAFXHYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 65, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.26644501" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H36O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1C(O1)CCCCCCCC=CCCCCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1C(O1)CCCCCCC/C=C\CCCCCCC(=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 "324.26644501" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }