PC-Compounds ::= { { id { id cid 73209744 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 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, 36, 36, 36 }, aid2 { 8, 12, 11, 22, 12, 22, 35, 23, 35, 77, 8, 10, 12, 37, 9, 38, 11, 39, 40, 13, 41, 42, 14, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 18, 50, 51, 19, 52, 53, 20, 54, 55, 26, 27, 56, 21, 57, 58, 24, 59, 60, 23, 25, 61, 28, 62, 63, 29, 64, 65, 66, 67, 68, 69, 70, 71, 30, 72, 73, 32, 33, 74, 31, 75, 76, 34, 78, 79, 80, 81, 82, 83, 84, 85, 36, 86, 87, 88, 89, 90, 91 }, order { single, single, single, single, 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 } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 12, below 37, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 38, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 14, below 43, parity any, type tetrahedral }, tetrahedral { center 23, above 6, top 22, bottom 25, below 61, 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 }, conformers { { x { { 80191, 10, -4 }, { 103992, 10, -4 }, { 6312, 10, -3 }, { 11624, 10, -3 }, { 147112, 10, -4 }, { 130382, 10, -4 }, { 70191, 10, -4 }, { 80191, 10, -4 }, { 87262, 10, -4 }, { 6312, 10, -3 }, { 96921, 10, -4 }, { 70191, 10, -4 }, { 53461, 10, -4 }, { 9951, 10, -3 }, { 4639, 10, -3 }, { 109169, 10, -4 }, { 3673, 10, -3 }, { 111757, 10, -4 }, { 29659, 10, -4 }, { 121416, 10, -4 }, { 124004, 10, -4 }, { 113652, 10, -4 }, { 120723, 10, -4 }, { 133664, 10, -4 }, { 118135, 10, -4 }, { 2, 10, 0 }, { 32247, 10, -4 }, { 136252, 10, -4 }, { 108475, 10, -4 }, { 145911, 10, -4 }, { 148499, 10, -4 }, { 105887, 10, -4 }, { 101404, 10, -4 }, { 158159, 10, -4 }, { 137453, 10, -4 }, { 160747, 10, -4 }, { 64463, 10, -4 }, { 85919, 10, -4 }, { 89882, 10, -4 }, { 82183, 10, -4 }, { 68199, 10, -4 }, { 605, 10, -2 }, { 95317, 10, -4 }, { 48382, 10, -4 }, { 56081, 10, -4 }, { 93333, 10, -4 }, { 98969, 10, -4 }, { 51468, 10, -4 }, { 43769, 10, -4 }, { 115345, 10, -4 }, { 109709, 10, -4 }, { 31652, 10, -4 }, { 39351, 10, -4 }, { 105581, 10, -4 }, { 111217, 10, -4 }, { 35648, 10, -4 }, { 127593, 10, -4 }, { 121957, 10, -4 }, { 117828, 10, -4 }, { 123464, 10, -4 }, { 122327, 10, -4 }, { 13984, 10, -3 }, { 134204, 10, -4 }, { 124311, 10, -4 }, { 118675, 10, -4 }, { 18395, 10, -4 }, { 14011, 10, -4 }, { 21605, 10, -4 }, { 38236, 10, -4 }, { 33852, 10, -4 }, { 26259, 10, -4 }, { 130075, 10, -4 }, { 135711, 10, -4 }, { 102487, 10, -4 }, { 152088, 10, -4 }, { 146451, 10, -4 }, { 131987, 10, -4 }, { 142323, 10, -4 }, { 147959, 10, -4 }, { 111876, 10, -4 }, { 104282, 10, -4 }, { 99898, 10, -4 }, { 9702, 10, -3 }, { 9702, 10, -3 }, { 105788, 10, -4 }, { 164335, 10, -4 }, { 158699, 10, -4 }, { 135848, 10, -4 }, { 154758, 10, -4 }, { 162351, 10, -4 }, { 166735, 10, -4 } }, y { { 4235, 10, -4 }, { 25789, 10, -4 }, { -2836, 10, -4 }, { 13542, 10, -4 }, { 32167, 10, -4 }, { 27684, 10, -4 }, { 14235, 10, -4 }, { 14235, 10, -4 }, { 21306, 10, -4 }, { 21306, 10, -4 }, { 18718, 10, -4 }, { 4235, 10, -4 }, { 18718, 10, -4 }, { 9059, 10, -4 }, { 25789, 10, -4 }, { 647, 10, -3 }, { 23201, 10, -4 }, { -3189, 10, -4 }, { 30272, 10, -4 }, { -5777, 10, -4 }, { -15436, 10, -4 }, { 23201, 10, -4 }, { 30272, 10, -4 }, { -18024, 10, -4 }, { 39931, 10, -4 }, { 27684, 10, -4 }, { 39931, 10, -4 }, { -27684, 10, -4 }, { 42519, 10, -4 }, { -30272, 10, -4 }, { -39931, 10, -4 }, { 52179, 10, -4 }, { 35448, 10, -4 }, { -42519, 10, -4 }, { 34755, 10, -4 }, { -52179, 10, -4 }, { 11862, 10, -4 }, { 11862, 10, -4 }, { 26925, 10, -4 }, { 24862, 10, -4 }, { 24862, 10, -4 }, { 26925, 10, -4 }, { 24707, 10, -4 }, { 15162, 10, -4 }, { 13099, 10, -4 }, { 8518, 10, -4 }, { 2882, 10, -4 }, { 29345, 10, -4 }, { 31408, 10, -4 }, { 7011, 10, -4 }, { 12647, 10, -4 }, { 19645, 10, -4 }, { 17582, 10, -4 }, { -3729, 10, -4 }, { -9365, 10, -4 }, { 31876, 10, -4 }, { -5237, 10, -4 }, { 399, 10, -4 }, { -15977, 10, -4 }, { -21613, 10, -4 }, { 24283, 10, -4 }, { -17484, 10, -4 }, { -11848, 10, -4 }, { 40472, 10, -4 }, { 46108, 10, -4 }, { 33672, 10, -4 }, { 26079, 10, -4 }, { 21695, 10, -4 }, { 38326, 10, -4 }, { 4592, 10, -3 }, { 41536, 10, -4 }, { -28224, 10, -4 }, { -3386, 10, -3 }, { 44124, 10, -4 }, { -29732, 10, -4 }, { -24096, 10, -4 }, { 21695, 10, -4 }, { -40472, 10, -4 }, { -46108, 10, -4 }, { 53783, 10, -4 }, { 58167, 10, -4 }, { 50574, 10, -4 }, { 39832, 10, -4 }, { 31064, 10, -4 }, { 31064, 10, -4 }, { -41979, 10, -4 }, { -36343, 10, -4 }, { 40744, 10, -4 }, { -53783, 10, -4 }, { -58167, 10, -4 }, { -50574, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 7, 8, 11, 23 }, aid2 { 10, 9, 14, 25 } } } } } }, 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 { 606, 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 5 }, { 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 23 }, { 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 '00000371F07A38000000000000000000000000004800000000000000 00000000000000000000001E00100000000D3CE18006020802C004000800009098000000000000 0000008188000002001600802007000005360010000188ECECCE00000000000000000000000000 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 "1-[[3-(5-methylhexyl)-4-oxo-oxetan-2-yl]methyl]dodecyl 2-formamido-4-methyl-pentanoate" }, { 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 "2-formamido-4-methylpentanoic acid 1-[3-(5-methylhexyl)-4-oxo-2-oxetanyl]tridecan-2-yl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-(5-methylhexyl)-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-(5-methylhexyl)-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-(5-methylhexyl)-4-oxidanylidene-oxetan-2-yl]tridecan- 2-yl 2-formamido-4-methyl-pentanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-formamido-4-methyl-valeric acid 1-[[4-keto-3-(5-methylhexyl)oxetan-2-yl]methyl]dodecyl 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/C30H55NO5/c1-6-7-8-9-10-11-12-13-14-18-25(35-30(3 4)27(31-22-32)20-24(4)5)21-28-26(29(33)36-28)19-16-15-17-23(2)3/h22-28H,6-21H2 ,1-5H3,(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZJRXQSRYISGEDA-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 { 102, 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 "509.40802385" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H55NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "509.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCC(C)C)OC(=O)C(CC(C)C)NC=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCC(C)C)OC(=O)C(CC(C)C)NC=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 { 817, 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 "509.40802385" } }, 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 } } }