5960
  -OEChem-10051719083D

 16 15  0     1  0  0  0  0  0999 V2000
    0.8765   -1.7477    0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.2085   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5891   -1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.7792    0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.6788    0.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    0.6375    0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5957    1.1159   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -0.5980   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.0732    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.4158    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    1.3530   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    2.0203    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    1.3992    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    2.5341    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -2.5417    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.4573   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00128

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
CKLJMWTZIZZHCS-REOHCLBHSA-N

> <FORMULA>
C4H7NO4

> <MOLECULAR_WEIGHT>
133.1027

> <EXACT_MASS>
133.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9896009128120873

> <JCHEM_AVERAGE_POLARIZABILITY>
11.284232994750797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminobutanedioic acid

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010492

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
26.5327

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$