PC-Compounds ::= { { id { id cid 70502423 }, 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 }, element { 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, 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, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 22, 23, 22, 5, 6, 9, 28, 7, 8, 10, 29, 7, 30, 31, 8, 32, 33, 34, 35, 36, 37, 11, 38, 39, 13, 14, 12, 40, 41, 15, 42, 43, 16, 44, 17, 45, 20, 46, 47, 18, 48, 18, 49, 19, 21, 22, 50, 51, 52, 53, 54, 55, 56, 24, 57, 58, 25, 59, 60, 26, 61, 62, 27, 63, 64, 65, 66, 67 }, order { single, single, double, 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, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 19, above 18, top 21, bottom 22, below 50, 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 }, conformers { { x { { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -4, 10, 0 }, { -25, 10, -1 }, { 35, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45, 10, -1 }, { 5, 10, -1 }, { 5, 10, 0 }, { 6, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 65, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { 75, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -55, 10, -1 }, { -6, 10, 0 }, { -7, 10, 0 }, { -75, 10, -1 }, { 381, 10, -2 }, { 119, 10, -2 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 44174, 10, -4 }, { 51077, 10, -4 }, { 65826, 10, -4 }, { 58923, 10, -4 }, { 31, 10, -2 }, { 31, 10, -2 }, { 59174, 10, -4 }, { 66077, 10, -4 }, { -131, 10, -2 }, { -131, 10, -2 }, { -312, 10, -2 }, { 75, 10, -1 }, { 812, 10, -2 }, { 75, 10, -1 }, { -35369, 10, -4 }, { -331, 10, -2 }, { -24631, 10, -4 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { -54174, 10, -4 }, { -61077, 10, -4 }, { -75826, 10, -4 }, { -68923, 10, -4 }, { -69631, 10, -4 }, { -781, 10, -2 }, { -80369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 10, 10, 13, 14, 16, 17, 19 }, aid2 { 13, 14, 16, 17, 18, 18, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 389, 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 2 }, { 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 0 }, { 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 12 }, { 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 '00000371F07830000000000000000000000000000000000000003060 00000000000000010000001A00000000000D00A09802320880000400880220D208000200002000 0008880100008808203280151082200024C00108880788C8E08EC0000000000000008000000000 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 "pentyl 2-[4-(4-pentylcyclohexyl)phenyl]propanoate" }, { 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-(4-pentylcyclohexyl)phenyl]propanoic acid pentyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "pentyl 2-[4-(4-pentylcyclohexyl)phenyl]propanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "pentyl 2-[4-(4-pentylcyclohexyl)phenyl]propanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "pentyl 2-[4-(4-pentylcyclohexyl)phenyl]propanoate" }, { 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-(4-amylcyclohexyl)phenyl]propionic acid amyl 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/C25H40O2/c1-4-6-8-10-21-11-13-23(14-12-21)24-17-1 5-22(16-18-24)20(3)25(26)27-19-9-7-5-2/h15-18,20-21,23H,4-14,19H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GZMGUVZFUSCQNC-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 { 9, 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 "372.302830514" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H40O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OCCCCC" }, { 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 { 263, 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 "372.302830514" } }, count { heavy-atom 27, 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 } } }