22U
  Mrv0541 02241213042D          

 29 31  0  0  0  0            999 V2000
    2.5308   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -1.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -0.9294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1331   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -0.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3190    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    1.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   -2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.9151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    0.1177    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 28  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 29  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
 16 27  1  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>
DB06919

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O2/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>
CJHLRGCXPGIPCB-MOPGFXCFSA-N

> <FORMULA>
C21H24ClN3O2

> <MOLECULAR_WEIGHT>
385.887

> <EXACT_MASS>
385.155704734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.83415451509765

> <JCHEM_AVERAGE_POLARIZABILITY>
40.20427740982433

> <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-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.559012879

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.200654423139738

> <JCHEM_PKA_STRONGEST_BASIC>
7.701542827541178

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
106.23910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06919

> <DRUG_GROUPS>
experimental

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

$$$$