PC-Compounds ::= { { id { id cid 70501955 }, 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 }, element { o, o, 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 } }, 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, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 20, 21, 20, 5, 6, 9, 24, 7, 8, 10, 25, 7, 26, 27, 8, 28, 29, 30, 31, 32, 33, 11, 34, 35, 12, 13, 14, 36, 37, 15, 38, 16, 39, 40, 41, 42, 17, 43, 17, 44, 18, 19, 20, 45, 46, 47, 48, 22, 49, 50, 23, 51, 52, 53, 54, 55 }, 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, 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 } }, stereo { tetrahedral { center 18, above 17, top 19, bottom 20, below 45, 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 }, conformers { { x { { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 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 }, { -0, 10, 0 }, { -0, 10, 0 }, { 6, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -55, 10, -1 }, { -6, 10, 0 }, { 381, 10, -2 }, { 119, 10, -2 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 44174, 10, -4 }, { 51077, 10, -4 }, { 31, 10, -2 }, { 31, 10, -2 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 }, { -131, 10, -2 }, { -131, 10, -2 }, { -312, 10, -2 }, { -35369, 10, -4 }, { -331, 10, -2 }, { -24631, 10, -4 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { -54631, 10, -4 }, { -631, 10, -2 }, { -65369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 10, 10, 12, 13, 15, 16, 18 }, aid2 { 12, 13, 15, 16, 17, 17, 19 } } } } } }, 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 { 336, 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 8 }, { 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 "propyl 2-[4-(4-propylcyclohexyl)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-propylcyclohexyl)phenyl]propanoic acid propyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "propyl 2-[4-(4-propylcyclohexyl)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 "propyl 2-[4-(4-propylcyclohexyl)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 "propyl 2-[4-(4-propylcyclohexyl)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-propylcyclohexyl)phenyl]propionic acid propyl 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/C21H32O2/c1-4-6-17-7-9-19(10-8-17)20-13-11-18(12- 14-20)16(3)21(22)23-15-5-2/h11-14,16-17,19H,4-10,15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VUQKGGSMVHRNII-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 { 7, 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 "316.240230259" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H32O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "316.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OCCC" }, { 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 "316.240230259" } }, count { heavy-atom 23, 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 } } }