BBL
  Mrv0541 02231217482D          

 17 17  0  0  0  0            999 V2000
   -3.5778    0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    0.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1489    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -0.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    0.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04634

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1

> <INCHI_KEY>
TYRGLVWXHJRKMT-QMMMGPOBSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.2252

> <EXACT_MASS>
223.084457909

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994368580885709

> <JCHEM_AVERAGE_POLARIZABILITY>
22.5016401514218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(benzyloxy)carbonyl]amino}propanoic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.5838995416666668

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.978750819899178

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7509435139042835

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
56.17730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04634

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE

$$$$