53U
  Mrv0541 02241213142D          

 28 30  0  0  0  0            999 V2000
    2.1162   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -1.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -1.0039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7185   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -0.2219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7335    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    0.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 27  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 28  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07143

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1

> <INCHI_KEY>
MEPJWLFTTFHOQO-MOPGFXCFSA-N

> <FORMULA>
C21H25N3O2

> <MOLECULAR_WEIGHT>
351.4421

> <EXACT_MASS>
351.194677059

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8341545496415605

> <JCHEM_AVERAGE_POLARIZABILITY>
37.95497500907342

> <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-benzylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.954968202666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545813294405503

> <JCHEM_PKA_STRONGEST_BASIC>
7.701542942948182

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
101.43430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07143

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-benzyl-L-prolinamide

$$$$