PC-Compounds ::= { { id { id cid 443314 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { o, o, 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, 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, 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, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 36, 36, 36 }, aid2 { 11, 15, 12, 17, 13, 18, 14, 19, 16, 22, 20, 79, 21, 80, 27, 35, 23, 83, 35, 12, 14, 37, 13, 38, 15, 39, 16, 40, 41, 42, 43, 44, 20, 45, 46, 21, 47, 48, 23, 49, 50, 51, 52, 53, 54, 27, 55, 56, 57, 58, 25, 26, 59, 60, 28, 61, 62, 29, 63, 64, 67, 68, 30, 65, 66, 31, 69, 70, 32, 71, 72, 33, 73, 74, 34, 75, 76, 35, 77, 78, 36, 81, 82, 84, 85, 86 }, order { 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, 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 11, above 1, top 12, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 38, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 39, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 11, bottom 16, below 40, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, 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 }, { 5055, 10, -3 }, { 85191, 10, -4 }, { 67871, 10, -4 }, { 59781, 10, -4 }, { 62871, 10, -4 }, { 67871, 10, -4 }, { 72871, 10, -4 }, { 76531, 10, -4 }, { 42839, 10, -4 }, { 6106, 10, -3 }, { 5921, 10, -3 }, { 33328, 10, -4 }, { 55182, 10, -4 }, { 85191, 10, -4 }, { 5055, 10, -3 }, { 119832, 10, -4 }, { 119832, 10, -4 }, { 111172, 10, -4 }, { 85191, 10, -4 }, { 128493, 10, -4 }, { 111172, 10, -4 }, { 128493, 10, -4 }, { 102512, 10, -4 }, { 137153, 10, -4 }, { 102512, 10, -4 }, { 137153, 10, -4 }, { 93852, 10, -4 }, { 145813, 10, -4 }, { 73395, 10, -4 }, { 58811, 10, -4 }, { 56747, 10, -4 }, { 67871, 10, -4 }, { 72223, 10, -4 }, { 78935, 10, -4 }, { 78652, 10, -4 }, { 82637, 10, -4 }, { 39928, 10, -4 }, { 47724, 10, -4 }, { 65367, 10, -4 }, { 662, 10, -2 }, { 65316, 10, -4 }, { 61331, 10, -4 }, { 36239, 10, -4 }, { 28442, 10, -4 }, { 50876, 10, -4 }, { 50042, 10, -4 }, { 87312, 10, -4 }, { 91297, 10, -4 }, { 44444, 10, -4 }, { 4843, 10, -3 }, { 121953, 10, -4 }, { 125938, 10, -4 }, { 117712, 10, -4 }, { 113726, 10, -4 }, { 109051, 10, -4 }, { 105066, 10, -4 }, { 130613, 10, -4 }, { 134598, 10, -4 }, { 83071, 10, -4 }, { 79086, 10, -4 }, { 113293, 10, -4 }, { 117278, 10, -4 }, { 126372, 10, -4 }, { 122387, 10, -4 }, { 100391, 10, -4 }, { 96406, 10, -4 }, { 139273, 10, -4 }, { 143259, 10, -4 }, { 104632, 10, -4 }, { 108618, 10, -4 }, { 2, 10, 0 }, { 55606, 10, -4 }, { 135032, 10, -4 }, { 131047, 10, -4 }, { 45181, 10, -4 }, { 148913, 10, -4 }, { 151182, 10, -4 }, { 142713, 10, -4 } }, y { { -4595, 10, -3 }, { -4286, 10, -3 }, { -63551, 10, -4 }, { -25072, 10, -4 }, { -15072, 10, -4 }, { -53152, 10, -4 }, { -89912, 10, -4 }, { 4928, 10, -4 }, { -72, 10, -4 }, { 19928, 10, -4 }, { -40072, 10, -4 }, { -4595, 10, -3 }, { -55461, 10, -4 }, { -30072, 10, -4 }, { -55461, 10, -4 }, { -25072, 10, -4 }, { -49551, 10, -4 }, { -72686, 10, -4 }, { -15072, 10, -4 }, { -46461, 10, -4 }, { -80776, 10, -4 }, { -10072, 10, -4 }, { -10072, 10, -4 }, { 49928, 10, -4 }, { 59928, 10, -4 }, { 44928, 10, -4 }, { -72, 10, -4 }, { 64928, 10, -4 }, { 34928, 10, -4 }, { 74928, 10, -4 }, { 29928, 10, -4 }, { 79928, 10, -4 }, { 19928, 10, -4 }, { 89928, 10, -4 }, { 14928, 10, -4 }, { 94928, 10, -4 }, { -37258, 10, -4 }, { -39826, 10, -4 }, { -54491, 10, -4 }, { -23872, 10, -4 }, { -61627, 10, -4 }, { -5675, 10, -3 }, { -30898, 10, -4 }, { -23996, 10, -4 }, { -55026, 10, -4 }, { -53368, 10, -4 }, { -77146, 10, -4 }, { -69219, 10, -4 }, { -16149, 10, -4 }, { -9246, 10, -4 }, { -40987, 10, -4 }, { -42644, 10, -4 }, { -76316, 10, -4 }, { -84243, 10, -4 }, { -15898, 10, -4 }, { -8996, 10, -4 }, { -8996, 10, -4 }, { -15898, 10, -4 }, { 44102, 10, -4 }, { 51004, 10, -4 }, { 65754, 10, -4 }, { 58851, 10, -4 }, { 50754, 10, -4 }, { 43851, 10, -4 }, { 59102, 10, -4 }, { 66004, 10, -4 }, { 5754, 10, -4 }, { -1149, 10, -4 }, { 29102, 10, -4 }, { 36004, 10, -4 }, { 80754, 10, -4 }, { 73851, 10, -4 }, { 35754, 10, -4 }, { 28851, 10, -4 }, { 74102, 10, -4 }, { 81004, 10, -4 }, { 14102, 10, -4 }, { 21004, 10, -4 }, { -51236, 10, -4 }, { -94928, 10, -4 }, { 95754, 10, -4 }, { 88851, 10, -4 }, { 3028, 10, -4 }, { 89558, 10, -4 }, { 98028, 10, -4 }, { 100297, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 11, 12, 13, 14 }, aid2 { 1, 2, 3, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 507, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 26 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F0783C000000000000000000000000000001200000000000 00000000000000000000001A00000800000814A080020208000006000800009008000000000000 00000001000000011012000000020000050000030001C8E8AC8000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[3,4-bis(2-hydroxyethoxy)tetrahydrofuran-2-yl]-2-(2-h ydroxyethoxy)ethoxy]ethyl dodecanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "dodecanoic acid 2-[2-[3,4-bis(2-hydroxyethoxy)-2-oxolanyl]-2-(2-hydroxyethoxy)ethoxy]ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyeth oxy)ethoxy]ethyl dodecanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyeth oxy)ethoxy]ethyl dodecanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[3,4-bis(2-hydroxyethyloxy)oxolan-2-yl]-2-(2-hydroxye thyloxy)ethoxy]ethyl dodecanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "lauric acid 2-[2-[3,4-bis(2-hydroxyethoxy)tetrahydrofuran-2-yl]-2-(2-hydroxyethoxy)ethoxy ]ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18 -31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H, 2-21H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HMFKFHLTUCJZJO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "522.34039779" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H50O10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "522.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 133, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "522.34039779" } }, count { heavy-atom 36, 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 } } }