PCS
  Mrv0541 02241214032D          

 14 14  0  0  0  0            999 V2000
   -0.7675    0.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -0.1866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4820   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -0.5991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    0.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  6  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08374

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1

> <INCHI_KEY>
CNNSBPMDYXZFTQ-VIFPVBQESA-N

> <FORMULA>
C10H12ClNO

> <MOLECULAR_WEIGHT>
197.661

> <EXACT_MASS>
197.060741718

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.820883247724382

> <JCHEM_AVERAGE_POLARIZABILITY>
20.49889819711699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-1-chloro-4-phenylbutan-2-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.9445843856666665

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.509294563414931

> <JCHEM_PKA_STRONGEST_BASIC>
7.6611451821079015

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
53.42060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylalanylmethylchloride

> <SYNONYMS>
(3S)-3-Amino-1-chloro-4-phenyl-2-butanone; L-Phenylalanine chloromethyl ketone

$$$$