5289579
  -OEChem-10051720103D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.7000    0.0749    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -1.8737    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.8212   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -0.9928    0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.2093    0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4824    0.0969   -0.6319 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4862    0.9557    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.5551    0.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3156    2.6038   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -0.6979    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.1093    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    0.4435   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    1.4675   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    1.3078    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.0463    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -1.7991   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    3.3680    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    2.7657   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    2.7550   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -2.0076   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.7614    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.4216    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03184

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N)C[C@@]([H])(C)[C@@]([H])(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1

> <INCHI_KEY>
ZELPFFKOULVLMW-UOWFLXDJSA-N

> <FORMULA>
C6H12N2O2

> <MOLECULAR_WEIGHT>
144.1717

> <EXACT_MASS>
144.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4774209836465698

> <JCHEM_AVERAGE_POLARIZABILITY>
14.620897644494438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-2.804167289176971

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.128968805601954

> <JCHEM_PKA_STRONGEST_BASIC>
8.61549992485367

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
35.3337

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$