440901
  -OEChem-10051719583D

 23 22  0     1  0  0  0  0  0999 V2000
   -2.8941   -0.1065    0.1266 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    0.7275   -0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.9645    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    0.2899    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.6439    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -0.9689    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -1.2132   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.7186    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -0.6079   -1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    0.9804   -0.6236 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2011    0.3183   -0.7449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3243    0.0097   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -0.4686    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.5267   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.0826   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -0.5014    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -0.7347   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -0.9548   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.1089   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    2.6026    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -0.2187    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -1.5196    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -1.8006   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02609

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1

> <INCHI_KEY>
FKHAKIJOKDGEII-GBXIJSLDSA-N

> <FORMULA>
C4H10NO7P

> <MOLECULAR_WEIGHT>
215.0985

> <EXACT_MASS>
215.019488191

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8584901689575668

> <JCHEM_AVERAGE_POLARIZABILITY>
16.597838646165975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-hydroxy-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-3.876164191197906

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.0740868709070774

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.313786360081051

> <JCHEM_PKA_STRONGEST_BASIC>
8.926715134721942

> <JCHEM_POLAR_SURFACE_AREA>
150.31

> <JCHEM_REFRACTIVITY>
38.876400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$