PC-Compounds ::= { { id { id cid 71254329 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 14, 28, 21, 72, 21, 28, 6, 7, 31, 32, 9, 21, 33, 8, 34, 35, 10, 36, 37, 16, 17, 19, 38, 39, 12, 13, 40, 41, 14, 42, 43, 22, 23, 26, 44, 18, 20, 45, 46, 22, 49, 23, 50, 24, 47, 48, 29, 53, 54, 25, 51, 52, 55, 56, 27, 57, 58, 28, 59, 60, 63, 64, 65, 30, 61, 62, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 6, above 5, top 9, bottom 21, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 26, below 44, 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 }, conformers { { x { { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 66592, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 57932, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 85991, 10, -4 } }, y { { -225, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 275, 10, -2 }, { 675, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { -525, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -625, 10, -2 }, { 725, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -675, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -775, 10, -2 }, { -325, 10, -2 }, { 825, 10, -2 }, { -825, 10, -2 }, { 43577, 10, -4 }, { 36674, 10, -4 }, { 344, 10, -2 }, { 51423, 10, -4 }, { 58326, 10, -4 }, { 58577, 10, -4 }, { 51674, 10, -4 }, { 66423, 10, -4 }, { 73326, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { -144, 10, -2 }, { -46674, 10, -4 }, { -53577, 10, -4 }, { -68326, 10, -4 }, { -61423, 10, -4 }, { 256, 10, -2 }, { 256, 10, -2 }, { -53326, 10, -4 }, { -46423, 10, -4 }, { 73577, 10, -4 }, { 66674, 10, -4 }, { 94, 10, -2 }, { 94, 10, -2 }, { -61674, 10, -4 }, { -68577, 10, -4 }, { -31674, 10, -4 }, { -38577, 10, -4 }, { -83326, 10, -4 }, { -76423, 10, -4 }, { -27869, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 }, { 825, 10, -2 }, { 887, 10, -2 }, { 825, 10, -2 }, { -77131, 10, -4 }, { -856, 10, -2 }, { -87869, 10, -4 }, { 556, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 6, 9, 9, 13, 13, 14, 16, 17 }, aid2 { 5, 16, 17, 22, 23, 26, 22, 23 } } } } } }, 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 { 454, 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 18 }, { 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 00000000000000010000001A00000800000D14A09802320880000600880220D208000200002000 0008880100008808203280151082600024C00108880788C8E08EC0000000000000008000000000 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-(3-octanoyloxybutyl)phenyl]octanoic 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-[3-(1-oxooctoxy)butyl]phenyl]octanoic 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-(3-octanoyloxybutyl)phenyl]octanoic 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-(3-octanoyloxybutyl)phenyl]octanoic 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-(3-octanoyloxybutyl)phenyl]octanoic 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-(3-caprylyloxybutyl)phenyl]caprylic 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/C26H42O4/c1-4-6-8-10-12-14-25(27)30-21(3)15-16-22 -17-19-23(20-18-22)24(26(28)29)13-11-9-7-5-2/h17-21,24H,4-16H2,1-3H3,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HDEOMNRUKGWZPU-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 { 84, 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 "418.30830982" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H42O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC(=O)OC(C)CCC1=CC=C(C=C1)C(CCCCCC)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC(=O)OC(C)CCC1=CC=C(C=C1)C(CCCCCC)C(=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 "418.30830982" } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }