PC-Compounds ::= { { id { id cid 180496 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 12, 18, 22, 18, 7, 10, 12, 11, 15, 33, 8, 11, 24, 9, 25, 26, 10, 27, 28, 29, 30, 13, 14, 31, 32, 16, 17, 18, 34, 35, 19, 36, 20, 37, 21, 38, 21, 39, 40, 23, 41, 42, 43, 44, 45 }, order { double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 11, below 24, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 57, 10, -1 }, { 45981, 10, -4 }, { 88805, 10, -4 }, { 77216, 10, -4 }, { 3732, 10, -3 }, { 62353, 10, -4 }, { 45411, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 2923, 10, -3 }, { 54921, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71863, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 79295, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 96237, 10, -4 }, { 105747, 10, -4 }, { 46381, 10, -4 }, { 48385, 10, -4 }, { 41672, 10, -4 }, { 32969, 10, -4 }, { 26256, 10, -4 }, { 23566, 10, -4 }, { 2613, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 61064, 10, -4 }, { 68952, 10, -4 }, { 76749, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 99147, 10, -4 }, { 91351, 10, -4 }, { 103831, 10, -4 }, { 111644, 10, -4 }, { 107663, 10, -4 } }, y { { 4075, 10, -4 }, { -3931, 10, -4 }, { 21059, 10, -4 }, { 33931, 10, -4 }, { 11069, 10, -4 }, { 20548, 10, -4 }, { 16947, 10, -4 }, { 26458, 10, -4 }, { 26458, 10, -4 }, { 16947, 10, -4 }, { 13857, 10, -4 }, { 1069, 10, -4 }, { -3931, 10, -4 }, { -13931, 10, -4 }, { 17458, 10, -4 }, { -18931, 10, -4 }, { -18931, 10, -4 }, { 24149, 10, -4 }, { -28931, 10, -4 }, { -28931, 10, -4 }, { -33931, 10, -4 }, { 2775, 10, -3 }, { 2466, 10, -3 }, { 10823, 10, -4 }, { 27747, 10, -4 }, { 32624, 10, -4 }, { 32624, 10, -4 }, { 27747, 10, -4 }, { 19469, 10, -4 }, { 11578, 10, -4 }, { 1895, 10, -4 }, { -5007, 10, -4 }, { 26613, 10, -4 }, { 11984, 10, -4 }, { 13641, 10, -4 }, { -15831, 10, -4 }, { -15831, 10, -4 }, { -32031, 10, -4 }, { -32031, 10, -4 }, { -40131, 10, -4 }, { 33225, 10, -4 }, { 31568, 10, -4 }, { 18764, 10, -4 }, { 22744, 10, -4 }, { 30557, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 14, 14, 16, 17, 19, 20 }, aid2 { 11, 16, 17, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 432, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000001600000003000 00000000000000010000001E00100000000C28E19806320883C00400880221D218000200002000 000888818800880A60328095319720002096009888071889808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[oxo-[(2S)-1-(1-oxo-2-phenylethyl)-2-pyrrolidinyl]methy l]amino]acetic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 2-[[(2S)-1-(2-phenylethanoyl)pyrrolidin-2-yl]carbonylamino]ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[(2S)-1-(2-phenylacetyl)prolyl]amino]acetic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19 (14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PJNSMUBMSNAEEN-AWEZNQCLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "318.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "318.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC2=CC=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 757, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "318.15795719" } }, count { heavy-atom 23, 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 } } }