PC-Compounds ::= { { id { id cid 4076092 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 14, 22, 23, 26, 24, 27, 12, 19, 31, 32, 31, 12, 13, 16, 19, 20, 42, 11, 14, 15, 12, 17, 19, 34, 35, 18, 16, 36, 37, 21, 38, 21, 39, 25, 28, 41, 30, 31, 40, 24, 25, 29, 43, 27, 44, 45, 46, 47, 29, 48, 49, 50, 51, 52, 33, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 1, top 30, bottom 31, below 40, 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 }, conformers { { x { { 45574, 10, -4 }, { 13262, 10, -3 }, { 13262, 10, -3 }, { 63058, 10, -4 }, { 89039, 10, -4 }, { 28486, 10, -4 }, { 45806, 10, -4 }, { 71719, 10, -4 }, { 97699, 10, -4 }, { 54398, 10, -4 }, { 54398, 10, -4 }, { 63058, 10, -4 }, { 80379, 10, -4 }, { 45459, 10, -4 }, { 63058, 10, -4 }, { 71719, 10, -4 }, { 45459, 10, -4 }, { 36398, 10, -4 }, { 89039, 10, -4 }, { 10636, 10, -3 }, { 36398, 10, -4 }, { 36972, 10, -4 }, { 12368, 10, -3 }, { 12368, 10, -3 }, { 11502, 10, -3 }, { 14168, 10, -3 }, { 14168, 10, -3 }, { 10636, 10, -3 }, { 11502, 10, -3 }, { 28255, 10, -4 }, { 37088, 10, -4 }, { 28602, 10, -4 }, { 2, 10, 0 }, { 76394, 10, -4 }, { 84364, 10, -4 }, { 63058, 10, -4 }, { 77088, 10, -4 }, { 4553, 10, -3 }, { 31041, 10, -4 }, { 36901, 10, -4 }, { 31041, 10, -4 }, { 97699, 10, -4 }, { 11502, 10, -3 }, { 143771, 10, -4 }, { 147789, 10, -4 }, { 147789, 10, -4 }, { 143771, 10, -4 }, { 10099, 10, -3 }, { 11502, 10, -3 }, { 25217, 10, -4 }, { 2285, 10, -3 }, { 31293, 10, -4 }, { 34695, 10, -4 }, { 3079, 10, -3 }, { 23162, 10, -4 }, { 14667, 10, -4 }, { 16838, 10, -4 } }, y { { 2524, 10, -4 }, { -28169, 10, -4 }, { -7475, 10, -4 }, { -37822, 10, -4 }, { -12822, 10, -4 }, { 22723, 10, -4 }, { 22523, 10, -4 }, { -22822, 10, -4 }, { -27822, 10, -4 }, { -12822, 10, -4 }, { -22822, 10, -4 }, { -27822, 10, -4 }, { -27822, 10, -4 }, { -7475, 10, -4 }, { -7822, 10, -4 }, { -12822, 10, -4 }, { -28169, 10, -4 }, { -12614, 10, -4 }, { -22822, 10, -4 }, { -22822, 10, -4 }, { -2303, 10, -3 }, { 7624, 10, -4 }, { -22822, 10, -4 }, { -12822, 10, -4 }, { -27822, 10, -4 }, { -2303, 10, -3 }, { -12614, 10, -4 }, { -12822, 10, -4 }, { -7822, 10, -4 }, { 2724, 10, -4 }, { 17623, 10, -4 }, { 32722, 10, -4 }, { 37822, 10, -4 }, { -32572, 10, -4 }, { -32572, 10, -4 }, { -1622, 10, -4 }, { -9722, 10, -4 }, { -34368, 10, -4 }, { -9493, 10, -4 }, { 1424, 10, -4 }, { -26151, 10, -4 }, { -34022, 10, -4 }, { -34022, 10, -4 }, { -28867, 10, -4 }, { -21969, 10, -4 }, { -13675, 10, -4 }, { -6777, 10, -4 }, { -9722, 10, -4 }, { -1622, 10, -4 }, { 8129, 10, -4 }, { -313, 10, -4 }, { -2681, 10, -4 }, { 31575, 10, -4 }, { 38523, 10, -4 }, { 43155, 10, -4 }, { 40984, 10, -4 }, { 32489, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 10, 11, 11, 14, 15, 17, 18, 20, 20, 22, 23, 23, 24, 28 }, aid2 { 12, 16, 11, 14, 15, 12, 17, 18, 16, 21, 21, 25, 28, 30, 24, 25, 29, 29 } } } } } }, 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 { 757, 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 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 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003460 81000000000000914000001E00100000000C1CE1980632CE83C00400880225D658028208002522 00088801CEECC80D6632C4B5BF96392AE6D619CAE987BAD8B38E80400102001840000080020400 308000000000000000'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-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-ethyl]-1-oxo-5-isoquin olyl]oxy]propanoate" }, { 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-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethy l]-1-oxo-5-isoquinolinyl]oxy]propanoic 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-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin- 5-yl]oxypropanoate" }, { 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-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin- 5-yl]oxypropanoate" }, { 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-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxidanylidene-ethyl]-1-oxid anylidene-isoquinolin-5-yl]oxypropanoate" }, { 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-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-keto-et hyl]-1-keto-5-isoquinolyl]oxy]propionic 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/C24H24N2O7/c1-3-30-24(29)15(2)33-19-6-4-5-18-17(1 9)9-10-26(23(18)28)14-22(27)25-16-7-8-20-21(13-16)32-12-11-31-20/h4-10,13,15H, 3,11-12,14H2,1-2H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KWMBIIQCLUIHDI-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 "452.15835111" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H24N2O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.5" }, { 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)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC4=C(C=C3)OC CO4" }, { 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)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC4=C(C=C3)OC CO4" }, { 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 { 103, 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 "452.15835111" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }