5288154
  -OEChem-10051719423D

 29 28  0     1  0  0  0  0  0999 V2000
   -1.5481    1.5264   -0.1119 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5699   -1.2173    0.1742 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    1.1539    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    0.7564    0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.1215   -0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    2.3388   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    2.2506    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -2.1366   -0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254   -0.7395    1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -1.8638    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -0.4749   -0.4303 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1374    0.2470    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.4665   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.5447    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.8842   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    0.0891   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -0.3070    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    1.2263    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    1.0681   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.4811   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -1.0266   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -1.1190    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.8598   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -2.4470   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -2.4451    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164    1.2619   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    3.2870   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -3.0546   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -1.3664    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  6 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01799

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](CO)CCO[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/t5-/m0/s1

> <INCHI_KEY>
URURINNTPGGDIV-YFKPBYRVSA-N

> <FORMULA>
C5H14O8P2

> <MOLECULAR_WEIGHT>
264.1074

> <EXACT_MASS>
264.016390448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.42993382267531

> <JCHEM_AVERAGE_POLARIZABILITY>
21.178633178121068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({hydroxy[(3S)-4-hydroxy-3-methylbutoxy]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.8117483546666663

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.221194008153051

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7793105748031812

> <JCHEM_PKA_STRONGEST_BASIC>
-2.590438195944782

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
50.281

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$