PC-Compounds ::= { { id { id cid 70569363 }, 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, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 7, 13, 13, 25, 55, 25, 14, 16, 38, 24, 53, 54, 8, 9, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 15, 37, 39, 40, 41, 17, 18, 19, 21, 20, 22, 23, 42, 23, 43, 44, 45, 46, 47, 48, 49, 50, 25, 51, 52 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 13, below 37, parity counterclockwise, 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 { { 9673, 10, -3 }, { 79409, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 79409, 10, -4 }, { 3135, 10, -3 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 8807, 10, -3 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 62089, 10, -4 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 102099, 10, -4 }, { 107511, 10, -4 }, { 111496, 10, -4 }, { 81964, 10, -4 }, { 85949, 10, -4 }, { 111496, 10, -4 }, { 107511, 10, -4 }, { 85949, 10, -4 }, { 81964, 10, -4 }, { 100715, 10, -4 }, { 92745, 10, -4 }, { 8807, 10, -3 }, { 7404, 10, -3 }, { 9363, 10, -3 }, { 102099, 10, -4 }, { 9983, 10, -3 }, { 6538, 10, -3 }, { 93439, 10, -4 }, { 65189, 10, -4 }, { 5672, 10, -3 }, { 58989, 10, -4 }, { 9983, 10, -3 }, { 102099, 10, -4 }, { 9363, 10, -3 }, { 79409, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 3672, 10, -3 }, { 3135, 10, -3 }, { 0, 10, 0 } }, y { { 562, 10, -2 }, { 562, 10, -2 }, { 506, 10, -2 }, { 356, 10, -2 }, { 362, 10, -2 }, { 456, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 862, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 506, 10, -2 }, { 456, 10, -2 }, { 631, 10, -2 }, { 65374, 10, -4 }, { 72277, 10, -4 }, { 72277, 10, -4 }, { 65374, 10, -4 }, { 80123, 10, -4 }, { 87026, 10, -4 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 9095, 10, -3 }, { 9095, 10, -3 }, { 35, 10, -1 }, { 393, 10, -2 }, { 30831, 10, -4 }, { 331, 10, -2 }, { 41569, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 31569, 10, -4 }, { 293, 10, -2 }, { 20831, 10, -4 }, { 20831, 10, -4 }, { 293, 10, -2 }, { 31569, 10, -4 }, { 0, 10, 0 }, { 5535, 10, -3 }, { 5535, 10, -3 }, { 487, 10, -2 }, { 394, 10, -2 }, { 475, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 16, 16, 17, 18, 19, 20 }, aid2 { 5, 17, 18, 19, 20, 23, 23 } } } } } }, 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 { 345, 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 6 }, { 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 3 }, { 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 6 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 00000000000000010000001E00100800000C3CE1980632C882C00600880224D248008200002100 000888818844880A2022C091B1872008649000D8C80790C0400E00000200000200000000040000 040000000000000000'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 "2-aminoacetic acid;cyclohexyl (2S)-2-(2,6-dimethylanilino)propanoate" }, { 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 "2-aminoacetic acid;(2S)-2-(2,6-dimethylanilino)propanoic acid cyclohexyl 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-aminoacetic acid;cyclohexyl (2S)-2-(2,6-dimethylanilino)propanoate" }, { 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-aminoacetic acid;cyclohexyl (2S)-2-(2,6-dimethylanilino)propanoate" }, { 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-azanylethanoic acid;cyclohexyl (2S)-2-[(2,6-dimethylphenyl)amino]propanoate" }, { 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 "2-aminoacetic acid;(2S)-2-(2,6-dimethylanilino)propionic acid cyclohexyl 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/C17H25NO2.C2H5NO2/c1-12-8-7-9-13(2)16(12)18-14(3) 17(19)20-15-10-5-4-6-11-15;3-1-2(4)5/h7-9,14-15,18H,4-6,10-11H2,1-3H3;1,3H2,(H ,4,5)/t14-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WODPSVMGUFKCHG-UQKRIMTDSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.22055744" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H30N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C)NC(C)C(=O)OC2CCCCC2.C(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C)N[C@@H](C)C(=O)OC2CCCCC2.C(C(=O)O)N" }, { 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 { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.22055744" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }