HIN
  Mrv0541 02241213432D          

 24 24  0  0  0  0            999 V2000
   -1.1202    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5001   -0.9343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    0.0012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8503    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -2.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -0.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    0.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.7162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -0.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    0.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  1  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 24  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07899

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1

> <INCHI_KEY>
WABWAIGLGFELMI-FZMZJTMJSA-N

> <FORMULA>
C16H21ClN2O3

> <MOLECULAR_WEIGHT>
324.803

> <EXACT_MASS>
324.124070255

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.318035078911083e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
33.66327392561723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]-2-acetamidopropanamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.463924727666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.759385978822893

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.395110067906762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9249631830926877

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
84.86120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S) N-acetyl-L-alanyl-αL-phenylalanyl-chloroethylketone

> <SYNONYMS>
N2-Acetyl-N-[(2S)-5-chloro-3-oxo-1-phenyl-2-pentanyl]-L-alaninamide

$$$$