6951122
  -OEChem-02282017563D

 25 24  0     1  0  0  0  0  0999 V2000
   -0.7255    1.5764    1.0257 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5884    1.5648   -1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -1.1233    0.4411 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.0110    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -0.4984   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0429   -0.5778    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.0412   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    0.9346    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.0328   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -0.8569   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -0.6840    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.1090    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.8841   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -1.0695    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -0.7986    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.1427    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -0.4888   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -2.1094   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.8866   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    1.3356    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    1.4908   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    1.1471    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -1.2044   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -1.4178    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    0.2125   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB04487

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$