17754119
  -OEChem-10051720123D

 20 19  0     1  0  0  0  0  0999 V2000
   -1.8279   -0.0148    0.0353 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.7020   -0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -1.4659    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    0.4242   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    0.8596    1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -1.5518   -1.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -1.4918    0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    0.3006    0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7482    1.4297    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    1.7955   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.9874   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    0.0997    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.1595    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    2.3262    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    2.1051   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.9546   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.6283   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -2.3083    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    0.0508   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    0.5655    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/t3-/m1/s1

> <INCHI_KEY>
OETAGSCBSKODFW-GSVOUGTGSA-N

> <FORMULA>
C4H9O6P

> <MOLECULAR_WEIGHT>
184.0844

> <EXACT_MASS>
184.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6794006432778135

> <JCHEM_AVERAGE_POLARIZABILITY>
14.377494877257542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.07287315433333336

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8250785290997387

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1440302270512959

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
34.236700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$