PC-Compounds ::= { { id { id cid 67655504 }, 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, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 10, 14, 14, 23, 27, 19, 28, 29, 28, 14, 15, 40, 18, 19, 42, 15, 26, 11, 12, 13, 31, 32, 33, 34, 35, 36, 37, 38, 39, 17, 17, 19, 20, 41, 21, 22, 26, 43, 24, 44, 25, 45, 24, 25, 46, 47, 48, 28, 49, 50, 30, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { 3, 10, 0 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 81962, 10, -4 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 33291, 10, -4 }, { 41951, 10, -4 }, { 7001, 10, -3 }, { 7001, 10, -3 }, { 50611, 10, -4 }, { 78671, 10, -4 }, { 50611, 10, -4 }, { 78671, 10, -4 }, { 7001, 10, -3 }, { 75422, 10, -4 }, { 79407, 10, -4 }, { 79841, 10, -4 }, { 75856, 10, -4 }, { 93722, 10, -4 }, { 95991, 10, -4 }, { 87522, 10, -4 } }, y { { -525, 10, -2 }, { -525, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -375, 10, -2 }, { -25, 10, -2 }, { -375, 10, -2 }, { -625, 10, -2 }, { -725, 10, -2 }, { -625, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { -725, 10, -2 }, { -787, 10, -2 }, { -725, 10, -2 }, { -563, 10, -2 }, { -625, 10, -2 }, { -687, 10, -2 }, { -687, 10, -2 }, { -625, 10, -2 }, { -563, 10, -2 }, { -344, 10, -2 }, { -194, 10, -2 }, { -56, 10, -2 }, { -194, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { 256, 10, -2 }, { 256, 10, -2 }, { -356, 10, -2 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 73326, 10, -4 }, { 66423, 10, -4 }, { 67131, 10, -4 }, { 756, 10, -2 }, { 77869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 15, 16, 16, 18, 18, 20, 21, 22, 23, 23 }, aid2 { 15, 26, 17, 17, 20, 21, 22, 26, 24, 25, 24, 25 } } } } } }, 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 { 584, 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 7 }, { 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 2 }, { 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 10 }, { 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 '00000371E07B38000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C4CE19A063FFE92C81400A80237F77C028288293522 2009D8217E6CD98D2672C4B59F8E3928ECD513CAE9A7B440000A00400000000000000080000000 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-[4-[[2-(tert-butoxycarbonylamino)pyridine-4-carbonyl]amino]phenoxy]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-[4-[[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-py ridinyl]-oxomethyl]amino]phenoxy]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-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carbonyl]amino]phe noxy]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-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carbonyl]amino]phe noxy]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-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-4-yl]carbonylamino]ph enoxy]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-[4-[[2-(tert-butoxycarbonylamino)isonicotinoyl]amino]phe noxy]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/C21H25N3O6/c1-5-28-18(25)13-29-16-8-6-15(7-9-16)2 3-19(26)14-10-11-22-17(12-14)24-20(27)30-21(2,3)4/h6-12H,5,13H2,1-4H3,(H,23,26 )(H,22,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZUAJAGYXEOLMFG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 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 "415.17433553" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H25N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "415.4" }, { 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)COC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)NC(=O)OC(C)(C)C" }, { 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)COC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)NC(=O)OC(C)(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 "2021.10.14" }, value fval { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "415.17433553" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }