Mrv1909 02282022562D          

 10  9  0  0  0  0            999 V2000
    0.3586   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3637    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -1.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  2  7  1  6  0  0  0
  8  1  2  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04487

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1

> <INCHI_KEY>
XJODGRWDFZVTKW-ZCFIWIBFSA-N

> <FORMULA>
C7H15NO2

> <MOLECULAR_WEIGHT>
145.1995

> <EXACT_MASS>
145.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002369025095739774

> <JCHEM_AVERAGE_POLARIZABILITY>
16.091070062111434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-methyl-2-(methylamino)pentanoic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-1.3633944570597325

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.417732600458792

> <JCHEM_PKA_STRONGEST_BASIC>
10.579819219557965

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
38.9455

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04487

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methylleucine

$$$$