447195
  -OEChem-10051719393D

 20 20  0     1  0  0  0  0  0999 V2000
    2.8997    0.5336   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.0176   -1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -1.5430    1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -1.3573    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    1.3585    0.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.6981   -0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    1.1622    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.8797   -0.1877 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8391    0.6749    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -0.6606    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    1.2708   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -0.6032   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    0.6932    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    2.2420    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    1.3944   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    2.2702   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    1.2617   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    2.3554    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -1.4500   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -1.9750   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01664

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CONC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <INCHI_KEY>
ZKLGQYGPVBFAQQ-BYPYZUCNSA-N

> <FORMULA>
C6H8N2O4

> <MOLECULAR_WEIGHT>
172.1387

> <EXACT_MASS>
172.048406754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8633596339642041

> <JCHEM_AVERAGE_POLARIZABILITY>
15.013996726843164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-3.6391579972102597

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.215105459921307

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7733954374412906

> <JCHEM_PKA_STRONGEST_BASIC>
9.362304958074617

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
37.451100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$