PBB
  Mrv0541 02241214032D          

 16 16  0  0  0  0            999 V2000
   -1.7945   -0.0798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5090    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235   -0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    1.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.9048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -1.3173    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  6  0  0  0
  1  6  1  0  0  0  0
  1 16  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08370

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CSCC1=CC=C(Br)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

> <INCHI_KEY>
QZGWXEMBSFZEBK-VIFPVBQESA-N

> <FORMULA>
C10H12BrNO2S

> <MOLECULAR_WEIGHT>
290.177

> <EXACT_MASS>
288.97721197

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007246497448151201

> <JCHEM_AVERAGE_POLARIZABILITY>
26.14762688756341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.016274422319423856

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4601286679798173

> <JCHEM_PKA_STRONGEST_BASIC>
9.136539967414702

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
65.15920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08370

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(4-BROMOBENZYL)CYSTEINE

$$$$