PC-Compounds ::= { { id { id cid 70470430 }, 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 }, element { na, f, o, o, o, n, n, n, 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 }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 17, 21, 25, 45, 25, 9, 10, 13, 11, 12, 16, 14, 20, 22, 11, 26, 27, 12, 28, 29, 30, 31, 32, 33, 15, 17, 15, 18, 34, 35, 36, 37, 19, 19, 21, 38, 24, 39, 40, 23, 23, 41, 25, 42, 43, 44 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 46446, 10, -4 }, { 3128, 10, -3 }, { 66581, 10, -4 }, { 92562, 10, -4 }, { 83902, 10, -4 }, { 3128, 10, -3 }, { 13998, 10, -4 }, { 66581, 10, -4 }, { 22601, 10, -4 }, { 31319, 10, -4 }, { 1396, 10, -3 }, { 22678, 10, -4 }, { 39921, 10, -4 }, { 57921, 10, -4 }, { 48982, 10, -4 }, { 5357, 10, -4 }, { 39921, 10, -4 }, { 57921, 10, -4 }, { 48982, 10, -4 }, { 66581, 10, -4 }, { 66581, 10, -4 }, { 75242, 10, -4 }, { 75242, 10, -4 }, { 75242, 10, -4 }, { 83902, 10, -4 }, { 26568, 10, -4 }, { 18597, 10, -4 }, { 33462, 10, -4 }, { 3742, 10, -3 }, { 11817, 10, -4 }, { 7858, 10, -4 }, { 18711, 10, -4 }, { 26681, 10, -4 }, { 49053, 10, -4 }, { 2237, 10, -4 }, { 0, 10, 0 }, { 8478, 10, -4 }, { 49053, 10, -4 }, { 60476, 10, -4 }, { 64461, 10, -4 }, { 80611, 10, -4 }, { 72142, 10, -4 }, { 80611, 10, -4 }, { 78342, 10, -4 }, { 97932, 10, -4 } }, y { { 0, 10, 0 }, { 6614, 10, -3 }, { 75899, 10, -4 }, { 60899, 10, -4 }, { 75899, 10, -4 }, { 45658, 10, -4 }, { 35591, 10, -4 }, { 45899, 10, -4 }, { 50624, 10, -4 }, { 35658, 10, -4 }, { 45591, 10, -4 }, { 30624, 10, -4 }, { 50691, 10, -4 }, { 50899, 10, -4 }, { 45552, 10, -4 }, { 30558, 10, -4 }, { 61107, 10, -4 }, { 60899, 10, -4 }, { 66246, 10, -4 }, { 35899, 10, -4 }, { 65899, 10, -4 }, { 50899, 10, -4 }, { 60899, 10, -4 }, { 30899, 10, -4 }, { 65899, 10, -4 }, { 55389, 10, -4 }, { 55358, 10, -4 }, { 2984, 10, -3 }, { 36758, 10, -4 }, { 51409, 10, -4 }, { 44491, 10, -4 }, { 2586, 10, -3 }, { 2589, 10, -3 }, { 39353, 10, -4 }, { 35915, 10, -4 }, { 27437, 10, -4 }, { 252, 10, -2 }, { 72445, 10, -4 }, { 36976, 10, -4 }, { 30073, 10, -4 }, { 47799, 10, -4 }, { 2553, 10, -3 }, { 27799, 10, -4 }, { 36268, 10, -4 }, { 63999, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 13, 13, 14, 14, 17, 18, 18, 21, 22 }, aid2 { 14, 22, 15, 17, 15, 18, 19, 19, 21, 23, 23 } } } } } }, 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 { 545, 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 7 }, { 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 1 }, { 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 3 }, { 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 '00000371E07B31200000000000000000000000000000000000003C40 80000000000000810000001F00000800000C0CC1980C32C8830002008802A4D648008200002502 000088010864C808643EC8D4D194618864A000C8D9C798D9A39E08000000040200001000000008 040000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H20FN3O3.Na/c1-3-20-10-12(17(23)24)16(22)11-8- 13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;/h8-10H,3-7H2,1-2H3,(H,23,24);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AGPZLSIZGMJCMS-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.13863895" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H20FN3NaO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O.[Na]" }, { 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 { 641, 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 "356.13863895" } }, 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 2, tautomers -1 } } }