PC-Compounds ::= { { id { id cid 70196131 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24 }, aid2 { 13, 17, 16, 47, 16, 23, 24, 23, 7, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 16, 39, 15, 40, 41, 42, 43, 44, 18, 19, 20, 45, 21, 46, 22, 48, 22, 49, 23, 50, 51, 52 }, order { single, single, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 11, bottom 16, below 39, 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 }, conformers { { x { { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 97942, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 89282, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 121463, 10, -4 }, { 115263, 10, -4 }, { 109063, 10, -4 } }, y { { -144, 10, -2 }, { -344, 10, -2 }, { -344, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { -194, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { -44, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { 156, 10, -2 }, { 256, 10, -2 }, { 406, 10, -2 }, { -2415, 10, -3 }, { -2415, 10, -3 }, { -9651, 10, -4 }, { -9651, 10, -4 }, { -9651, 10, -4 }, { -9651, 10, -4 }, { -2415, 10, -3 }, { -2415, 10, -3 }, { -2415, 10, -3 }, { -2415, 10, -3 }, { -9651, 10, -4 }, { -9651, 10, -4 }, { -9651, 10, -4 }, { -9651, 10, -4 }, { -132, 10, -2 }, { -2415, 10, -3 }, { -2415, 10, -3 }, { -9031, 10, -4 }, { -113, 10, -2 }, { -19769, 10, -4 }, { -25, 10, -2 }, { -25, 10, -2 }, { -406, 10, -2 }, { 137, 10, -2 }, { 137, 10, -2 }, { 406, 10, -2 }, { 468, 10, -2 }, { 406, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 17, 17, 18, 19, 20, 21 }, aid2 { 11, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 361, 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 13 }, { 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 00000000000000010000001A00000800000C14A09802320E80000600880220D208020208002420 000888014608C80D263284351E827920A4C0110BA98788ECACCE20000000000000004000000000 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-(4-methoxycarbonylphenoxy)undecanoic 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-(4-methoxycarbonylphenoxy)undecanoic 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-(4-methoxycarbonylphenoxy)undecanoic 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-(4-methoxycarbonylphenoxy)undecanoic 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-(4-methoxycarbonylphenoxy)undecanoic 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-(4-carbomethoxyphenoxy)undecanoic 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/C19H28O5/c1-3-4-5-6-7-8-9-10-17(18(20)21)24-16-13 -11-15(12-14-16)19(22)23-2/h11-14,17H,3-10H2,1-2H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GODUXYXYNBQJCH-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 { 59, 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 "336.19367399" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H28O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)C(=O)OC" }, { 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 { 728, 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 "336.19367399" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }