91825600
  -OEChem-10051719553D

 21 20  0     1  0  0  0  0  0999 V2000
    2.1841    1.4154    0.8197 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8570    0.8715   -1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.1621   -0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470    0.8868    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.5347    1.0528 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.8620    0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.7719   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2640   -0.8187    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -0.1618   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    0.6451   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -0.2316   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203   -1.3415   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.3202    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -1.8600    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -0.6638   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.8866   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -1.5851    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -2.5016    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -1.0926    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    1.6933    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.5153    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB02446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCC(=O)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
YVGZXTQJQNXIAU-VKHMYHEASA-N

> <FORMULA>
C5H10N2O4

> <MOLECULAR_WEIGHT>
162.1439

> <EXACT_MASS>
162.064056818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020812063544439208

> <JCHEM_AVERAGE_POLARIZABILITY>
14.789222581848904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(hydroxycarbamoyl)butanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-4.004643457446121

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.761362346546665

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9268305173442988

> <JCHEM_PKA_STRONGEST_BASIC>
9.457790967235168

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
34.874500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$