644842
  -OEChem-05122414332D

 43 45  0     1  0  0  0  0  0999 V2000
    9.1813    4.6374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1391    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826   -0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491   -0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    3.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    4.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwAQAAAADQjBmA4yyIPABACIAiXSWACCAAAlAgAIiAEIbMgIJjrA9ZmEMYhm1gHI6cedyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[1-(4-fluorophenyl)-5-oxo-pyrrolidine-3-carbonyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[1-(4-fluorophenyl)-5-oxo-3-pyrrolidinyl]-oxomethyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[1-(4-fluorophenyl)-5-oxidanylidene-pyrrolidin-3-yl]carbonylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[1-(4-fluorophenyl)-5-keto-pyrrolidine-3-carbonyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17FN2O4/c1-26-19(25)15-4-2-3-5-16(15)21-18(24)12-10-17(23)22(11-12)14-8-6-13(20)7-9-14/h2-9,12H,10-11H2,1H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
RTQAUBBVKCOEPS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
356.11723519

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17FN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
356.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC=C1NC(=O)C2CC(=O)N(C2)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC=C1NC(=O)C2CC(=O)N(C2)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.11723519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
16  19  8
16  21  8
17  20  8
18  20  8
19  22  8
21  23  8
22  24  8
23  24  8
8  12  3

$$$$