446821
  -OEChem-10051719393D

 30 29  0     1  0  0  0  0  0999 V2000
    3.9517    0.1305   -0.2634 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -1.4912   -0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -1.5475   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.9816    1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -0.3188    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -0.7197    0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    2.1878    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027    1.2472   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    0.7625    1.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.4281   -1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.9452   -0.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.4780   -0.3381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9432   -1.0675   -0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1676    0.0658    0.9164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9386   -0.0765    0.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5595    0.6448    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    1.1593   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.3212   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.9501    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.8558    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    0.2415    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    0.9878    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    1.4997   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.0809   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.1813   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.6839    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -1.0929   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    2.9867   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    1.0520    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    1.8421   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01655

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1

> <INCHI_KEY>
BIRSGZKFKXLSJQ-QTBDOELSSA-N

> <FORMULA>
C6H13O10P

> <MOLECULAR_WEIGHT>
276.1352

> <EXACT_MASS>
276.024633148

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8582930934315107

> <JCHEM_AVERAGE_POLARIZABILITY>
21.38715334147405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.533310342

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4439499496677928

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4859275426968526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.539574960052646

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
49.1439

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$