PC-Compounds ::= { { id { id cid 45356267 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 13, 13, 20, 42, 20, 6, 7, 9, 21, 8, 22, 23, 11, 24, 25, 10, 26, 27, 28, 29, 12, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 20, 18, 38, 19, 39, 19, 40, 41 }, order { single, single, double, 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, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 7, below 21, parity counterclockwise, 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 }, conformers { { x { { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 89091, 10, -4 }, { 9136, 10, -3 }, { 82891, 10, -4 }, { 89091, 10, -4 }, { 9136, 10, -3 }, { 82891, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { -5, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 1, 10, 0 }, { 4, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { 131, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 4631, 10, -4 }, { 131, 10, -2 }, { 15369, 10, -4 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { -219, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { -219, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 14, 14, 15, 16, 17, 18 }, aid2 { 6, 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 314, 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 4 }, { 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 9 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000D00A09802320880000600880220D208000200002400 000888010008C808263280351882710024C00108B987CBC8A08E80000000001000000000000000 200000000000000000'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-[(2S)-2-ethylhexoxy]carbonylbenzoic 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 "2-[[(2S)-2-ethylhexoxy]-oxomethyl]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2S)-2-ethylhexoxy]carbonylbenzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2S)-2-ethylhexoxy]carbonylbenzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2S)-2-ethylhexoxy]carbonylbenzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2S)-2-ethylhexoxy]carbonylbenzoic 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/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9- 13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DJDSLBVSSOQSLW-LBPRGKRZSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.15180918" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H22O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[C@H](CC)COC(=O)C1=CC=CC=C1C(=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 { 636, 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 "278.15180918" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }