Mrv0541 05041413142D          

 13 13  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  4  7  1  6  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4 12  1  1  0  0  0
  5 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03184

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03184

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03249

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Amino-3-Methyl-Pyrrolidine-2-Carboxylic Acid

$$$$