17754158
  -OEChem-10051719563D

 29 28  0     1  0  0  0  0  0999 V2000
    4.2534    1.8001   -0.5077 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.5394    0.0972 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8284   -1.1465   -0.1104 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -1.0562    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    1.0058    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.2532   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    2.4979   -1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    2.1896    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -1.8690   -1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -0.7052    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.9545    0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.7712    0.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8890   -0.0365    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.3704   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    0.0090   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -2.1263   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -0.6777    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    0.8405    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.5024   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.0704   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    0.1516   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.4800   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -2.7106   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.7294    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -2.0150   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   -1.5467    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    3.0448   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -2.7888   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -1.3823    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  7 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02480

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@](O)(CBr)CCOP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m0/s1

> <INCHI_KEY>
YKAYCWPQDPILSA-YFKPBYRVSA-N

> <FORMULA>
C5H13BrO8P2

> <MOLECULAR_WEIGHT>
343.003

> <EXACT_MASS>
341.926903063

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4299365135962057

> <JCHEM_AVERAGE_POLARIZABILITY>
23.97520778350817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5037550069999996

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.220815987749599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7790519506230962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150844265603452

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
57.800000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$