PC-Compounds ::= { { id { id cid 110956 }, 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, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113 }, 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, 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, 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, 6, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 10, 22, 11, 23, 12, 24, 13, 25, 22, 23, 24, 25, 10, 11, 12, 13, 46, 47, 48, 49, 50, 51, 52, 53, 18, 22, 26, 54, 19, 23, 27, 55, 20, 24, 28, 56, 21, 25, 29, 57, 30, 58, 59, 31, 60, 61, 32, 62, 63, 33, 64, 65, 38, 66, 67, 39, 68, 69, 40, 70, 71, 41, 72, 73, 34, 74, 75, 35, 76, 77, 36, 78, 79, 37, 80, 81, 42, 82, 83, 43, 84, 85, 44, 86, 87, 45, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113 }, order { single, single, single, single, single, single, single, single, double, double, double, 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, 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 14, above 18, top 22, bottom 26, below 54, parity any, type tetrahedral }, tetrahedral { center 15, above 19, top 23, bottom 27, below 55, parity any, type tetrahedral }, tetrahedral { center 16, above 20, top 24, bottom 28, below 56, parity any, type tetrahedral }, tetrahedral { center 17, above 21, top 25, bottom 29, below 57, 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, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113 }, conformers { { x { { 89282, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 104282, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 74282, 10, -4 }, { 89282, 10, -4 }, { 94282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 84282, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 94282, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 84282, 10, -4 }, { 94282, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 84282, 10, -4 }, { 79282, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 99282, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 94282, 10, -4 }, { 149904, 10, -4 }, { 2866, 10, -3 }, { 84282, 10, -4 }, { 74282, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 104282, 10, -4 }, { 89282, 10, -4 }, { 158564, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 99032, 10, -4 }, { 99032, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 79533, 10, -4 }, { 79533, 10, -4 }, { 95482, 10, -4 }, { 118554, 10, -4 }, { 54641, 10, -4 }, { 83082, 10, -4 }, { 99032, 10, -4 }, { 99032, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 79533, 10, -4 }, { 79533, 10, -4 }, { 80359, 10, -4 }, { 73456, 10, -4 }, { 117817, 10, -4 }, { 121803, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 98205, 10, -4 }, { 105108, 10, -4 }, { 84533, 10, -4 }, { 84533, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 94032, 10, -4 }, { 94032, 10, -4 }, { 99032, 10, -4 }, { 99032, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 79533, 10, -4 }, { 79533, 10, -4 }, { 68913, 10, -4 }, { 71182, 10, -4 }, { 79651, 10, -4 }, { 129483, 10, -4 }, { 137953, 10, -4 }, { 135683, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 109651, 10, -4 }, { 107382, 10, -4 }, { 98913, 10, -4 }, { 83913, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 155464, 10, -4 }, { 163933, 10, -4 }, { 161664, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 83913, 10, -4 } }, y { { -1732, 10, -3 }, { 0, 10, 0 }, { -0, 10, 0 }, { 1732, 10, -3 }, { -25981, 10, -4 }, { 15, 10, -1 }, { -15, 10, -1 }, { 25981, 10, -4 }, { 0, 10, 0 }, { -866, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { 866, 10, -3 }, { -34641, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 34641, 10, -4 }, { -43301, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 43301, 10, -4 }, { -25981, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 25981, 10, -4 }, { -34641, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { 34641, 10, -4 }, { -51962, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 51962, 10, -4 }, { -60622, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 60622, 10, -4 }, { -43301, 10, -4 }, { -15, 10, -1 }, { 15, 10, -1 }, { 43301, 10, -4 }, { -69282, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { 69282, 10, -4 }, { -12646, 10, -4 }, { -4675, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 12646, 10, -4 }, { 4675, 10, -4 }, { -34641, 10, -4 }, { -31, 10, -2 }, { -62, 10, -2 }, { 34641, 10, -4 }, { -47287, 10, -4 }, { -39316, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 47287, 10, -4 }, { 39316, 10, -4 }, { -28535, 10, -4 }, { -3252, 10, -3 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 28535, 10, -4 }, { 3252, 10, -3 }, { -47976, 10, -4 }, { -55947, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 47976, 10, -4 }, { 55947, 10, -4 }, { -64607, 10, -4 }, { -56636, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 64607, 10, -4 }, { 56636, 10, -4 }, { -40201, 10, -4 }, { -48671, 10, -4 }, { -46401, 10, -4 }, { -20369, 10, -4 }, { -181, 10, -2 }, { -9631, 10, -4 }, { 20369, 10, -4 }, { 181, 10, -2 }, { 9631, 10, -4 }, { 40201, 10, -4 }, { 48671, 10, -4 }, { 46401, 10, -4 }, { -66182, 10, -4 }, { -74651, 10, -4 }, { -72382, 10, -4 }, { -5369, 10, -4 }, { -31, 10, -2 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 31, 10, -2 }, { -5369, 10, -4 }, { 66182, 10, -4 }, { 74651, 10, -4 }, { 72382, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 14, 15, 16, 17 }, aid2 { 26, 27, 28, 29 } } } } } }, 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 { 677, 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 8 }, { 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 0 }, { 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 32 }, { 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 '00000371F07C3C000000000000000000000000000000000000000000 00000000000000000000001A00000000000F00A080020208000004000800009008000000000000 0000000100000000001200000002000005000000000188C8000E00000000000000000000000000 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 "[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)p ropyl] 2-ethylhexanoate" }, { 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 "2-ethylhexanoic acid [3-(2-ethyl-1-oxohexoxy)-2,2-bis[(2-ethyl-1-oxohexoxy)methyl]propyl] 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 "[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)p ropyl] 2-ethylhexanoate" }, { 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 "[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)p ropyl] 2-ethylhexanoate" }, { 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 "[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)p ropyl] 2-ethylhexanoate" }, { 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 "2-ethylhexanoic acid [3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 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/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43- 34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24 -20-12-4/h29-32H,9-28H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DRRMRHKHTQRWMB-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 { 113, 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 "640.49141912" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C37H68O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "640.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(= O)C(CC)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(= O)C(CC)CCCC" }, { 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 { 105, 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 "640.49141912" } }, count { heavy-atom 45, 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 } } }