PC-Compounds ::= { { id { id cid 60059974 }, 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 }, element { 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 18, 24, 21, 30, 54, 30, 9, 11, 17, 21, 45, 46, 8, 9, 10, 11, 13, 14, 12, 31, 32, 16, 15, 33, 34, 15, 21, 19, 35, 36, 37, 18, 38, 20, 39, 20, 22, 23, 40, 26, 41, 27, 42, 25, 43, 44, 29, 47, 48, 28, 49, 28, 50, 51, 30, 52, 53 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 66824, 10, -4 }, { 94387, 10, -4 }, { 24131, 10, -4 }, { 37047, 10, -4 }, { 87452, 10, -4 }, { 110796, 10, -4 }, { 103632, 10, -4 }, { 100542, 10, -4 }, { 95542, 10, -4 }, { 113786, 10, -4 }, { 90542, 10, -4 }, { 120815, 10, -4 }, { 107391, 10, -4 }, { 95542, 10, -4 }, { 117596, 10, -4 }, { 83692, 10, -4 }, { 77297, 10, -4 }, { 73487, 10, -4 }, { 86881, 10, -4 }, { 70268, 10, -4 }, { 104191, 10, -4 }, { 86881, 10, -4 }, { 78221, 10, -4 }, { 57035, 10, -4 }, { 50372, 10, -4 }, { 78221, 10, -4 }, { 69561, 10, -4 }, { 69561, 10, -4 }, { 40583, 10, -4 }, { 3392, 10, -3 }, { 11901, 10, -3 }, { 11139, 10, -3 }, { 126297, 10, -4 }, { 124607, 10, -4 }, { 101647, 10, -4 }, { 97662, 10, -4 }, { 121727, 10, -4 }, { 85676, 10, -4 }, { 7545, 10, -3 }, { 64209, 10, -4 }, { 92251, 10, -4 }, { 78221, 10, -4 }, { 59335, 10, -4 }, { 51764, 10, -4 }, { 108812, 10, -4 }, { 116875, 10, -4 }, { 48072, 10, -4 }, { 55643, 10, -4 }, { 78221, 10, -4 }, { 64192, 10, -4 }, { 64192, 10, -4 }, { 42883, 10, -4 }, { 35312, 10, -4 }, { 2, 10, 0 } }, y { { -19138, 10, -4 }, { -25208, 10, -4 }, { -27928, 10, -4 }, { -39468, 10, -4 }, { 359, 10, -3 }, { -3075, 10, -3 }, { 359, 10, -3 }, { -592, 10, -3 }, { 9468, 10, -4 }, { 5913, 10, -4 }, { -592, 10, -3 }, { -1774, 10, -4 }, { -13768, 10, -4 }, { 19468, 10, -4 }, { -11681, 10, -4 }, { -13768, 10, -4 }, { 5913, 10, -4 }, { -11681, 10, -4 }, { 24468, 10, -4 }, { -1774, 10, -4 }, { -23242, 10, -4 }, { 34468, 10, -4 }, { 19468, 10, -4 }, { -17096, 10, -4 }, { -24554, 10, -4 }, { 39468, 10, -4 }, { 24468, 10, -4 }, { 34468, 10, -4 }, { -22512, 10, -4 }, { -29969, 10, -4 }, { 9252, 10, -4 }, { 11631, 10, -4 }, { -4671, 10, -4 }, { 3131, 10, -4 }, { 18391, 10, -4 }, { 25294, 10, -4 }, { -16304, 10, -4 }, { -19642, 10, -4 }, { 11831, 10, -4 }, { -462, 10, -4 }, { 37568, 10, -4 }, { 13268, 10, -4 }, { -11339, 10, -4 }, { -13831, 10, -4 }, { -36624, 10, -4 }, { -29531, 10, -4 }, { -30311, 10, -4 }, { -27819, 10, -4 }, { 45668, 10, -4 }, { 21368, 10, -4 }, { 37568, 10, -4 }, { -16755, 10, -4 }, { -19247, 10, -4 }, { -32552, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 7, 7, 8, 11, 16, 17, 18, 19, 19, 22, 23, 26, 27 }, aid2 { 9, 11, 17, 8, 9, 11, 16, 18, 20, 20, 22, 23, 26, 27, 28, 28 } } } } } }, 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 { 658, 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 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 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 '00000371E07B38000000000000000000000000000001600000003C40 8000000000005801F000001E00100800000C0CE19E063CCEB34C1E00A80335F75C008288203122 2008D8213E6CD80C2672C4B59B867828E6C019C8E987DEC9F09E80000000000000000000000000 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 "4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol -2-yl)oxy]butanoic acid" }, { 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 "4-[[10-carbamoyl-6-(phenylmethyl)-7,8-dihydropyrido[2,1-a] isoindol-2-yl]oxy]butanoic acid" }, { 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 "4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol -2-yl)oxy]butanoic acid" }, { 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 "4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol -2-yl)oxy]butanoic acid" }, { 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 "4-[[10-aminocarbonyl-6-(phenylmethyl)-7,8-dihydropyrido[2, 1-a]isoindol-2-yl]oxy]butanoic acid" }, { 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 "4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrid[2,1-a]isoindol- 2-yl)oxy]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H24N2O4/c25-24(29)19-9-4-8-18-20(14-16-6-2-1-3 -7-16)26-12-11-17(15-21(26)23(18)19)30-13-5-10-22(27)28/h1-3,6-7,9,11-12,15H,4 -5,8,10,13-14H2,(H2,25,29)(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HVUMEACDELCAKM-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=C(N3C=CC(=CC3=C2C(=C1)C(=O)N)OCCCC(=O)O)CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=C(N3C=CC(=CC3=C2C(=C1)C(=O)N)OCCCC(=O)O)CC4=CC=CC=C4" }, { 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 { 94, 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 "404.17360725" } }, 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 } } }