PC-Compounds ::= { { id { id cid 57523740 }, 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 }, element { 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 22, 19, 66, 19, 21, 6, 7, 29, 30, 8, 31, 32, 9, 33, 34, 10, 35, 36, 11, 37, 38, 15, 39, 40, 19, 41, 13, 14, 42, 43, 16, 44, 45, 17, 46, 47, 20, 48, 49, 18, 50, 51, 21, 52, 53, 25, 54, 55, 56, 57, 58, 23, 24, 26, 24, 27, 59, 60, 61, 62, 28, 63, 28, 64, 65 }, order { single, single, single, single, 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, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 9, bottom 19, below 41, 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 }, conformers { { x { { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 4269, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 40611, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 23291, 10, -4 } }, y { { -5, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { -35, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -5, 10, 0 }, { -2, 10, 0 }, { -6, 10, 0 }, { -15, 10, -1 }, { 45, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { -65, 10, -1 }, { 6, 10, 0 }, { 3, 10, 0 }, { 7, 10, 0 }, { -2, 10, 0 }, { -75, 10, -1 }, { 25, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 75, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { -36077, 10, -4 }, { -29174, 10, -4 }, { -43923, 10, -4 }, { -50826, 10, -4 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -51077, 10, -4 }, { -44174, 10, -4 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -58923, 10, -4 }, { -65826, 10, -4 }, { -119, 10, -2 }, { 39174, 10, -4 }, { 46077, 10, -4 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { -66077, 10, -4 }, { -59174, 10, -4 }, { 54174, 10, -4 }, { 61077, 10, -4 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { 75826, 10, -4 }, { 68923, 10, -4 }, { -75, 10, -1 }, { -812, 10, -2 }, { -75, 10, -1 }, { 131, 10, -2 }, { 69631, 10, -4 }, { 781, 10, -2 }, { 80369, 10, -4 }, { -112, 10, -2 }, { 131, 10, -2 }, { -31, 10, -2 }, { -331, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 22, 22, 23, 23, 26, 27 }, aid2 { 9, 24, 26, 24, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 421, 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 17 }, { 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 '00000371F07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420 000888014608C80D263284351E827920A4C0110BA9878AC8F08E00000100000000000000020000 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-(3-octanoylphenoxy)decanoic 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-[3-(1-oxooctyl)phenoxy]decanoic 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-(3-octanoylphenoxy)decanoic 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-(3-octanoylphenoxy)decanoic 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-(3-octanoylphenoxy)decanoic 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-(3-caprylylphenoxy)capric 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/C24H38O4/c1-3-5-7-9-11-13-18-23(24(26)27)28-21-16 -14-15-20(19-21)22(25)17-12-10-8-6-4-2/h14-16,19,23H,3-13,17-18H2,1-2H3,(H,26, 27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AZGOJQFAEMXDTJ-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 { 82, 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 "390.27700969" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H38O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC(C(=O)O)OC1=CC=CC(=C1)C(=O)CCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC(C(=O)O)OC1=CC=CC(=C1)C(=O)CCCCCCC" }, { 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 "390.27700969" } }, count { heavy-atom 28, 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 } } }