21U
  Mrv0541 02241213042D          

 26 27  0  0  0  0            999 V2000
    3.0375   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -1.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.7507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6085   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.4152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0311    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    0.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    0.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    0.8595    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -1.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.0477    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 25  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 26  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 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06911

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1

> <INCHI_KEY>
FHVBVJXZKNCSLP-CVEARBPZSA-N

> <FORMULA>
C18H26ClN3O2

> <MOLECULAR_WEIGHT>
351.871

> <EXACT_MASS>
351.171354798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9301643647295531

> <JCHEM_AVERAGE_POLARIZABILITY>
36.843144465792626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.1567966676666663

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.287430325088623

> <JCHEM_PKA_STRONGEST_BASIC>
8.124482449699011

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
95.29369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06911

> <DRUG_GROUPS>
experimental

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

$$$$