2724877
  -OEChem-10051720303D

 19 18  0     1  0  0  0  0  0999 V2000
   -1.3956    0.6631   -1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.7585    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.9005    1.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.5663    0.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4381    0.1275   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -1.8640   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    1.4360    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.3457    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -0.5534   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    0.3412   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.6742   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -2.5820   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -2.3454   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    1.8855   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    1.2780    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    2.1613    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.0564    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.4720    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    1.2505   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04171

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@](C)(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1

> <INCHI_KEY>
GCHPUFAZSONQIV-RXMQYKEDSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016172595099573916

> <JCHEM_AVERAGE_POLARIZABILITY>
12.156267563896755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-2-methylbutanoic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-1.885673220920779

> <ALOGPS_LOGS>
0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6789753169111603

> <JCHEM_PKA_STRONGEST_BASIC>
9.77786327642548

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
29.734600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$