10972
  -OEChem-10051720013D

 15 14  0     0  0  0  0  0  0999 V2000
   -1.2684   -1.2392    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    0.9253    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.3330    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -0.0409   -0.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.6524   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    0.1582    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.0807    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -0.7080   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    0.7452   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    1.6426   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.7241   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -0.3686    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -1.7451    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -0.6472   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -1.6962    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  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
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02713

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)

> <INCHI_KEY>
OKJIRPAQVSHGFK-UHFFFAOYSA-N

> <FORMULA>
C4H7NO3

> <MOLECULAR_WEIGHT>
117.1033

> <EXACT_MASS>
117.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994081364597233

> <JCHEM_AVERAGE_POLARIZABILITY>
10.690091704986068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamidoacetic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.3286289540000003

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.581933746898102

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.772480582340469

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0460057413187704

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
25.4472

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$