10267
  -OEChem-10051720373D

 34 34  0     1  0  0  0  0  0999 V2000
   -4.5910   -0.8892   -0.1006 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -1.0668   -0.0399 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -0.3352   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.0276    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    2.3210    0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    3.1858   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -0.1908    0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -0.5855   -0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -2.4556    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -0.8308   -1.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -1.2063    1.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    0.2698   -0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048   -0.2865    0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -2.2814   -0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    0.1106    0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9081    1.5893   -0.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5388    2.0155    0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2573    0.8093   -0.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9919   -0.7017   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    0.5558    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    1.7248   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    2.2114    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.9046   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -1.7510    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -0.6590   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.3587    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    1.4232   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.8223    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.2615    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    3.0303   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920   -3.0833    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -1.1161   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.5562    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    0.2156   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
RNBGYGVWRKECFJ-ARQDHWQXSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.879650103831997

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7026361336695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4935700215596834

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8894221949103738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6867278988236563

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
58.10660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$