PC-Compounds ::= { { id { id cid 14060789 }, 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, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 14, 18, 17, 23, 16, 24, 33, 18, 23, 24, 32, 67, 12, 16, 40, 11, 23, 41, 13, 16, 34, 15, 24, 35, 18, 36, 37, 20, 21, 22, 19, 38, 39, 25, 26, 27, 28, 29, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 30, 60, 31, 61, 32, 62, 32, 63, 64, 65, 66 }, order { single, single, single, single, double, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 10, top 13, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 15, bottom 24, below 35, 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 { { 3, 10, 0 }, { 73301, 10, -4 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 81962, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 90622, 10, -4 }, { 86962, 10, -4 }, { 76962, 10, -4 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 4403, 10, -3 }, { 32554, 10, -4 }, { 3654, 10, -3 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 33291, 10, -4 }, { 55981, 10, -4 }, { 362, 10, -2 }, { 3, 10, 0 }, { 238, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 87522, 10, -4 }, { 95991, 10, -4 }, { 93722, 10, -4 }, { 92331, 10, -4 }, { 90062, 10, -4 }, { 81592, 10, -4 }, { 71592, 10, -4 }, { 73862, 10, -4 }, { 82331, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 61541, 10, -4 }, { 7001, 10, -3 }, { 67741, 10, -4 }, { 24631, 10, -4 } }, y { { 3655, 10, -3 }, { 2155, 10, -3 }, { 155, 10, -3 }, { -845, 10, -3 }, { 3655, 10, -3 }, { 655, 10, -3 }, { -2345, 10, -3 }, { -5345, 10, -3 }, { 155, 10, -3 }, { 2155, 10, -3 }, { 1655, 10, -3 }, { -845, 10, -3 }, { 2155, 10, -3 }, { 4655, 10, -3 }, { -1345, 10, -3 }, { 655, 10, -3 }, { 1655, 10, -3 }, { 3155, 10, -3 }, { -2345, 10, -3 }, { 5655, 10, -3 }, { 4655, 10, -3 }, { 4655, 10, -3 }, { 1655, 10, -3 }, { -1345, 10, -3 }, { 1155, 10, -3 }, { 2521, 10, -3 }, { 789, 10, -3 }, { -2845, 10, -3 }, { -2845, 10, -3 }, { -3845, 10, -3 }, { -3845, 10, -3 }, { -4345, 10, -3 }, { -1345, 10, -3 }, { 2275, 10, -3 }, { -535, 10, -3 }, { 22627, 10, -4 }, { 15724, 10, -4 }, { -7624, 10, -4 }, { -14527, 10, -4 }, { 465, 10, -3 }, { 2775, 10, -3 }, { 5655, 10, -3 }, { 6275, 10, -3 }, { 5655, 10, -3 }, { 5275, 10, -3 }, { 4655, 10, -3 }, { 4035, 10, -3 }, { 4035, 10, -3 }, { 4655, 10, -3 }, { 5275, 10, -3 }, { 6181, 10, -4 }, { 845, 10, -3 }, { 16919, 10, -4 }, { 2211, 10, -3 }, { 3058, 10, -3 }, { 2831, 10, -3 }, { 1099, 10, -3 }, { 252, 10, -3 }, { 479, 10, -3 }, { -2535, 10, -3 }, { -2535, 10, -3 }, { -4155, 10, -3 }, { -4155, 10, -3 }, { -18819, 10, -4 }, { -1655, 10, -3 }, { -8081, 10, -4 }, { -5655, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 19, 19, 28, 29, 30, 31 }, aid2 { 13, 15, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 688, 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 8 }, { 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 3 }, { 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 13 }, { 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 '00000371F07B3C000000000000000000000000000000000000003000 00000000000000010000001E00100800000C6CC19806320E82C00600880221D218000200002020 000888818E08890A663A8291339F700026D611989807BFC8A08E20000000000000004000000000 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 "tert-butyl 3-(tert-butoxycarbonylamino)-4-[[1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo- ethyl]amino]-4-oxo-butanoate" }, { 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 "4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]- 3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-oxobutanoic acid tert-butyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan- 2-yl)oxycarbonylamino]-4-oxobutanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan- 2-yl)oxycarbonylamino]-4-oxobutanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-3-[(2-me thylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-butanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(tert-butoxycarbonylamino)-4-[[1-(4-hydroxybenzyl)-2-ket o-2-methoxy-ethyl]amino]-4-keto-butyric acid tert-butyl 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/C23H34N2O8/c1-22(2,3)32-18(27)13-16(25-21(30)33-2 3(4,5)6)19(28)24-17(20(29)31-7)12-14-8-10-15(26)11-9-14/h8-11,16-17,26H,12-13H 2,1-7H3,(H,24,28)(H,25,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SBIAAFOQMLHIJZ-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 { 27, 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 "466.23151605" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H34N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)OC(=O)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)OC( C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)OC(=O)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)OC( C)(C)C" }, { 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 { 14, 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 "466.23151605" } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }