6106
  -OEChem-10051719083D

 22 21  0     1  0  0  0  0  0999 V2000
    1.1033   -1.2860    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -1.0509   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    1.7545    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.1905   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.0793   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.8408    0.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3423    0.3183    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.2719   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -0.5747    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.5084   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.9573   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    2.1273   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    0.9880    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -0.0803    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.3661    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.2347    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -1.3871   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -1.7963    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -1.8167   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    2.7159    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    1.6785   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -2.2013    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  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
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00149

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
ROHFNLRQFUQHCH-YFKPBYRVSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.1729

> <EXACT_MASS>
131.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0029564011666024514

> <JCHEM_AVERAGE_POLARIZABILITY>
14.158501021186428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.5861571715466434

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7877088821858544

> <JCHEM_PKA_STRONGEST_BASIC>
9.51901425787269

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.1709

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$