19U
  Mrv0541 02241213032D          

 24 25  0  0  0  0            999 V2000
    0.5754   -1.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.4296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3709   -1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -2.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -0.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -0.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6225    0.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    3.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    1.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
 15  3  1  1  0  0  0
  3 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06878

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1

> <INCHI_KEY>
OTYYXGRJXJFTCD-KGLIPLIRSA-N

> <FORMULA>
C16H22ClN3O2

> <MOLECULAR_WEIGHT>
323.818

> <EXACT_MASS>
323.14005467

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.932473376786715

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67962293300417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.4252089063333337

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.167873645700467

> <JCHEM_PKA_STRONGEST_BASIC>
8.140161160411227

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
86.1441

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide

$$$$