7404199
  -OEChem-04252403102D

 47 49  0     0  0  0  0  0  0999 V2000
    4.5981   -2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
7404199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwAEAAAADAzhmA4yzoMQRACJAiTSSwCCCAAlIgAoiAEObMoOJjrEtZuHMahmwBHY6ce86CyOIACAQAACAABAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-fluoro-4-methoxy-phenyl)methyl 2-morpholino-5-nitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-morpholinyl)-5-nitrobenzoic acid (3-fluoro-4-methoxyphenyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-fluoro-4-methoxyphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
(3-fluoro-4-methoxyphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-fluoranyl-4-methoxy-phenyl)methyl 2-morpholin-4-yl-5-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-morpholino-5-nitro-benzoic acid (3-fluoro-4-methoxy-benzyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19FN2O6/c1-26-18-5-2-13(10-16(18)20)12-28-19(23)15-11-14(22(24)25)3-4-17(15)21-6-8-27-9-7-21/h2-5,10-11H,6-9,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GQIURKFIXVCNMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
390.12271449

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19FN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3)F

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.12271449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$