37U
  Mrv0541 02241213092D          

 29 31  0  0  0  0            999 V2000
    0.0980    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    1.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.0035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3779   -0.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -0.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1518   -1.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8590   -2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7128   -0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    4.5410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
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  9 10  2  0  0  0  0
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 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07027

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

> <INCHI_KEY>
JGZSVYZIJHGHMA-MOPGFXCFSA-N

> <FORMULA>
C21H24FN3O2

> <MOLECULAR_WEIGHT>
369.4326

> <EXACT_MASS>
369.185255232

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8341545167631055

> <JCHEM_AVERAGE_POLARIZABILITY>
38.920723601170465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.097670139

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.212289692969756

> <JCHEM_PKA_STRONGEST_BASIC>
7.701542830823311

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
101.65070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide

$$$$