10631973
  -OEChem-10051720513D

 31 30  0     1  0  0  0  0  0999 V2000
   -0.6962    2.5550    0.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -0.1171    0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    2.3347   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    0.7839   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    0.0654    0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -2.1158    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -0.6085    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    0.3845   -0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8830   -2.3982   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -2.6294    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.8353    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    0.2913   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.0594   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936   -0.4405    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.6617    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -0.4379    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -0.3623   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    0.3062   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -2.0184   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -1.9494   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -3.4780   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -2.4028    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -2.2479    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -3.7231    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -0.2398    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    3.4898    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.5086   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    1.1225   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.3206    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    0.1057    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -1.4982    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06839

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WJYLMMNPQWEDQG-ZETCQYMHSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
WJYLMMNPQWEDQG-ZETCQYMHSA-N

> <FORMULA>
C9H17NO4

> <MOLECULAR_WEIGHT>
203.2356

> <EXACT_MASS>
203.115758037

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988327022973819

> <JCHEM_AVERAGE_POLARIZABILITY>
21.348393963748507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(ethoxycarbonyl)amino]-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.4703445353333335

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.198860225733087

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.067712441062878

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
49.986900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$