Mrv0541 02231217182D          

  9  8  0  0  1  0            999 V2000
    1.9520    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03943

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1

> <INCHI_KEY>
DCXYFEDJOCDNAF-UWTATZPHSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03553750070816247

> <JCHEM_AVERAGE_POLARIZABILITY>
11.774333776132538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.287830841089268

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.09048069675879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.998539099392778

> <JCHEM_PKA_STRONGEST_BASIC>
8.433487205020551

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
28.354900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03943

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Asparagine

$$$$