86289686
  -OEChem-10051720243D

 15 14  0     1  0  0  0  0  0999 V2000
    1.7609    0.5747    0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.2678    1.3201 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0375   -1.0157   -0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    1.7327   -0.9261 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0676    0.2600   -0.6686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2219   -0.1380    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -0.2079    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -1.4736   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -0.1945   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    2.0192   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    2.0177   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    2.2693   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -1.4756   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -1.6506    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -2.2674   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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
  6  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB03915

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
SAUCHDKDCUROAO-VKHMYHEASA-N

> <FORMULA>
C4H7NO3

> <MOLECULAR_WEIGHT>
117.1033

> <EXACT_MASS>
117.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.36047870232550017

> <JCHEM_AVERAGE_POLARIZABILITY>
10.470204660346301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-oxobutanoic acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-3.060275817370792

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655720527734161

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8723113567017005

> <JCHEM_PKA_STRONGEST_BASIC>
7.249122842054904

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
25.5346

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$