FPB
  Mrv0541 02241213382D          

 30 32  0  0  0  0            999 V2000
    0.5434   -0.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.4622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9724   -0.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    1.6997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    0.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4768    1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -0.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709    0.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 29  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  6  0  0  0
 15 30  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07779

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1

> <INCHI_KEY>
ANQHSFFUNMTTRS-MOPGFXCFSA-N

> <FORMULA>
C22H26FN3O2

> <MOLECULAR_WEIGHT>
383.4591

> <EXACT_MASS>
383.200905296

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9848777273680429

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87182129615503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.287151795

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.987204327653888

> <JCHEM_PKA_STRONGEST_BASIC>
8.813764807899823

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
106.84790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE

$$$$