PC-Compounds ::= { { id { id cid 74000387 }, 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, 70, 71, 72 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 10, 12, 9, 15, 11, 16, 13, 43, 14, 26, 21, 68, 25, 69, 26, 10, 11, 31, 13, 32, 12, 33, 34, 35, 14, 36, 37, 38, 21, 39, 40, 25, 41, 42, 18, 19, 44, 45, 20, 46, 47, 22, 48, 49, 23, 50, 51, 54, 55, 24, 52, 53, 27, 56, 57, 26, 58, 59, 60, 61, 28, 62, 63, 29, 64, 65, 30, 66, 67, 70, 71, 72 }, order { 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, 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 9, above 2, top 10, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 9, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 10, bottom 14, below 36, parity any, type tetrahedral } }, 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, 70, 71, 72 }, conformers { { x { { 75961, 10, -4 }, { 5027, 10, -3 }, { 56993, 10, -4 }, { 5921, 10, -3 }, { 76531, 10, -4 }, { 25896, 10, -4 }, { 5925, 10, -3 }, { 93852, 10, -4 }, { 59781, 10, -4 }, { 67871, 10, -4 }, { 62871, 10, -4 }, { 72871, 10, -4 }, { 67871, 10, -4 }, { 76531, 10, -4 }, { 42839, 10, -4 }, { 6106, 10, -3 }, { 102512, 10, -4 }, { 102512, 10, -4 }, { 93852, 10, -4 }, { 111172, 10, -4 }, { 33328, 10, -4 }, { 93852, 10, -4 }, { 111172, 10, -4 }, { 85191, 10, -4 }, { 55182, 10, -4 }, { 85191, 10, -4 }, { 119832, 10, -4 }, { 119832, 10, -4 }, { 128493, 10, -4 }, { 128493, 10, -4 }, { 58811, 10, -4 }, { 73395, 10, -4 }, { 56747, 10, -4 }, { 72223, 10, -4 }, { 78935, 10, -4 }, { 62501, 10, -4 }, { 78652, 10, -4 }, { 82637, 10, -4 }, { 39928, 10, -4 }, { 47724, 10, -4 }, { 65367, 10, -4 }, { 662, 10, -2 }, { 5921, 10, -3 }, { 104632, 10, -4 }, { 108618, 10, -4 }, { 100391, 10, -4 }, { 96406, 10, -4 }, { 91731, 10, -4 }, { 87746, 10, -4 }, { 113293, 10, -4 }, { 117278, 10, -4 }, { 95972, 10, -4 }, { 99957, 10, -4 }, { 36239, 10, -4 }, { 28442, 10, -4 }, { 109051, 10, -4 }, { 105066, 10, -4 }, { 83071, 10, -4 }, { 79086, 10, -4 }, { 50876, 10, -4 }, { 50042, 10, -4 }, { 121953, 10, -4 }, { 125938, 10, -4 }, { 117712, 10, -4 }, { 113726, 10, -4 }, { 130613, 10, -4 }, { 134598, 10, -4 }, { 2, 10, 0 }, { 55606, 10, -4 }, { 134693, 10, -4 }, { 128493, 10, -4 }, { 122293, 10, -4 } }, y { { -3595, 10, -3 }, { -3286, 10, -3 }, { -53551, 10, -4 }, { -15072, 10, -4 }, { -5072, 10, -4 }, { -43152, 10, -4 }, { -79912, 10, -4 }, { -5072, 10, -4 }, { -3595, 10, -3 }, { -30072, 10, -4 }, { -45461, 10, -4 }, { -45461, 10, -4 }, { -20072, 10, -4 }, { -15072, 10, -4 }, { -39551, 10, -4 }, { -62686, 10, -4 }, { 29928, 10, -4 }, { 39928, 10, -4 }, { 24928, 10, -4 }, { 44928, 10, -4 }, { -36461, 10, -4 }, { 14928, 10, -4 }, { 54928, 10, -4 }, { 9928, 10, -4 }, { -70776, 10, -4 }, { -72, 10, -4 }, { 59928, 10, -4 }, { 69928, 10, -4 }, { 74928, 10, -4 }, { 84928, 10, -4 }, { -29826, 10, -4 }, { -27258, 10, -4 }, { -44491, 10, -4 }, { -51627, 10, -4 }, { -4675, 10, -3 }, { -23172, 10, -4 }, { -20898, 10, -4 }, { -13996, 10, -4 }, { -45026, 10, -4 }, { -43368, 10, -4 }, { -67146, 10, -4 }, { -59219, 10, -4 }, { -8872, 10, -4 }, { 24102, 10, -4 }, { 31004, 10, -4 }, { 45754, 10, -4 }, { 38851, 10, -4 }, { 30754, 10, -4 }, { 23851, 10, -4 }, { 39102, 10, -4 }, { 46004, 10, -4 }, { 9102, 10, -4 }, { 16004, 10, -4 }, { -30987, 10, -4 }, { -32644, 10, -4 }, { 60754, 10, -4 }, { 53851, 10, -4 }, { 15754, 10, -4 }, { 8851, 10, -4 }, { -66316, 10, -4 }, { -74243, 10, -4 }, { 54102, 10, -4 }, { 61004, 10, -4 }, { 75754, 10, -4 }, { 68851, 10, -4 }, { 69102, 10, -4 }, { 76004, 10, -4 }, { -41236, 10, -4 }, { -84928, 10, -4 }, { 84928, 10, -4 }, { 91128, 10, -4 }, { 84928, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 9, 10, 11, 13 }, aid2 { 2, 1, 3, 4 } } } } } }, charge 0, 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 { 42, 10, 1 } }, { 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 3 }, { 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 20 }, { 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 '00000371F0783C000000000000000000000000000001200000000000 00000000000000000000001A00000800000814A080020208000006000800009008000000000000 00000001000000011012000000024000050000030001C8E8AC8000000000000000000000000000 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 "[2-[3,4-bis(2-hydroxyethoxy)tetrahydrofuran-2-yl]-2-hydrox y-ethyl] dodecanoate" }, { 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 "dodecanoic acid [2-[3,4-bis(2-hydroxyethoxy)-2-oxolanyl]-2-hydroxyethyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl] dodecanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl] dodecanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[3,4-bis(2-hydroxyethyloxy)oxolan-2-yl]-2-oxidanyl-ethy l] dodecanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "lauric acid [2-[3,4-bis(2-hydroxyethoxy)tetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18( 25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CRBBOOXGHMTWOC-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 { 28, 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 "434.28796829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H42O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)OCCO)OCCO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)OCCO)OCCO)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 { 115, 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 "434.28796829" } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }