PC-Compounds ::= { { id { id cid 70698662 }, 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 }, element { 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, 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, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 18, 18, 23, 24, 23, 10, 17, 21, 14, 18, 37, 21, 22, 11, 12, 13, 10, 14, 15, 16, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 19, 38, 20, 39, 22, 23, 20, 40, 42, 41, 43, 25, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 45981, 10, -4 }, { 105654, 10, -4 }, { 100302, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 75622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 88712, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 72532, 10, -4 }, { 85622, 10, -4 }, { 98222, 10, -4 }, { 115165, 10, -4 }, { 122596, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 54641, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 66635, 10, -4 }, { 94651, 10, -4 }, { 89266, 10, -4 }, { 112254, 10, -4 }, { 12005, 10, -3 }, { 126745, 10, -4 }, { 127203, 10, -4 }, { 118447, 10, -4 } }, y { { -7694, 10, -4 }, { 7306, 10, -4 }, { 16785, 10, -4 }, { 312, 10, -4 }, { 7306, 10, -4 }, { -7694, 10, -4 }, { 22694, 10, -4 }, { -2694, 10, -4 }, { -7694, 10, -4 }, { -2694, 10, -4 }, { 2306, 10, -4 }, { -11354, 10, -4 }, { 5966, 10, -4 }, { -2694, 10, -4 }, { -17694, 10, -4 }, { -7694, 10, -4 }, { 13184, 10, -4 }, { -2694, 10, -4 }, { -22694, 10, -4 }, { -17694, 10, -4 }, { 13184, 10, -4 }, { 22694, 10, -4 }, { 10094, 10, -4 }, { 13695, 10, -4 }, { 20386, 10, -4 }, { 7675, 10, -4 }, { 5406, 10, -4 }, { -3064, 10, -4 }, { -8254, 10, -4 }, { -16724, 10, -4 }, { -14454, 10, -4 }, { 2866, 10, -4 }, { 11335, 10, -4 }, { 9066, 10, -4 }, { 2055, 10, -4 }, { 2055, 10, -4 }, { -13894, 10, -4 }, { -20794, 10, -4 }, { -4594, 10, -4 }, { -28894, 10, -4 }, { 11268, 10, -4 }, { -20794, 10, -4 }, { 2771, 10, -3 }, { 822, 10, -3 }, { 9878, 10, -4 }, { 15778, 10, -4 }, { 24534, 10, -4 }, { 24993, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 9, 9, 10, 15, 16, 17, 19 }, aid2 { 17, 21, 21, 22, 10, 15, 16, 19, 20, 22, 20 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 464, 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 5 }, { 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 1 }, { 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 8 }, { 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 '00000371E07B38000000000000000000000000000001600000003000 0000000000000001C000001E00100000000C4CE19E063FD897CC1400A80334F77C0482802D3712 A009D881B87CC98A6C6AC0F9B99F20886A8602D8E8E71080000E00000000000200000000000000 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 "ethyl 3-[2-[(tert-butoxycarbonylamino)methyl]phenyl]imidazole-4-carboxylate" }, { 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 "3-[2-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]ph enyl]-4-imidazolecarboxylic acid ethyl 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 "ethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazole-4-carbox ylate" }, { 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 "ethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazole-4-carbox ylate" }, { 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 "ethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazole-4-carbox ylate" }, { 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 "3-[2-[(tert-butoxycarbonylamino)methyl]phenyl]imidazole-4- carboxylic acid ethyl 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/C18H23N3O4/c1-5-24-16(22)15-11-19-12-21(15)14-9-7 -6-8-13(14)10-20-17(23)25-18(2,3)4/h6-9,11-12H,5,10H2,1-4H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OCYKIULCUAQAJE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "345.16885622" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "345.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=CN=CN1C2=CC=CC=C2CNC(=O)OC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=CN=CN1C2=CC=CC=C2CNC(=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 "2021.05.07" }, value fval { 824, 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 "345.16885622" } }, count { heavy-atom 25, 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 } } }