PC-Compounds ::= { { id { id cid 70627081 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 5, 7, 7, 5, 8, 9, 16, 6, 7, 10, 17, 18, 19, 11, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 13, 29, 14, 30, 15, 31, 15, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 7, bottom 10, below 17, parity clockwise, 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 }, conformers { { x { { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 125, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 337, 10, -2 }, { 37, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 }, { 37869, 10, -4 }, { 356, 10, -2 }, { 27131, 10, -4 }, { 7869, 10, -4 }, { 56, 10, -2 }, { -2869, 10, -4 }, { -144, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 6, 11, 12, 13, 14 }, aid2 { 10, 11, 12, 13, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 193, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07030000000000000000000000000000000000000003000 00000000000000010000001A00000000000D00A09802320880000400880220D208000200002000 0008880100008808203280151082200024C00108880788C8E08E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "isobutyl (2S)-2-phenylpropanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-phenylpropanoic acid 2-methylpropyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methylpropyl (2S)-2-phenylpropanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methylpropyl (2S)-2-phenylpropanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methylpropyl (2S)-2-phenylpropanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-phenylpropionic acid isobutyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H18O2/c1-10(2)9-15-13(14)11(3)12-7-5-4-6-8-12/ h4-8,10-11H,9H2,1-3H3/t11-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SLHZHWKPMPEPSA-NSHDSACASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "206.130679813" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H18O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "206.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)COC(=O)C(C)C1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](C1=CC=CC=C1)C(=O)OCC(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "206.130679813" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }