122195
  -OEChem-10051720253D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.1497    3.3758   -0.0033 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.9455   -0.0693 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -2.2691    0.0736 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    2.3047    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.0771   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -1.2233   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.1030   -2.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    0.1055    2.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -2.1939   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    4.3860   -0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.2471    1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    0.1579    0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347   -1.3638   -1.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -2.8494   -0.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -1.2947    1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    2.7875   -0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -2.0906    0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -3.3049    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    1.4294   -0.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5832    0.5686    0.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1775   -0.4131   -0.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5455    0.5897   -1.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9616   -0.5038    1.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1427   -1.3199    0.5568 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0583    2.0323   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    1.2374    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.1553    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    1.1800   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -1.1840    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -1.9269    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.6807   -2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -0.5959    2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -2.6930   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    5.1041   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    4.9230    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.1440    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -1.9861   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -3.5574   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -1.6911    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03956

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6+/m0/s1

> <INCHI_KEY>
MMWCIQZXVOZEGG-LKPKBOIGSA-N

> <FORMULA>
C6H15O15P3

> <MOLECULAR_WEIGHT>
420.0956

> <EXACT_MASS>
419.962379346

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.850273209473648

> <JCHEM_AVERAGE_POLARIZABILITY>
29.485879359862214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-4.152707746

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-6

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.0368235573274425

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5363206524866494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.668899673475526

> <JCHEM_POLAR_SURFACE_AREA>
260.96999999999997

> <JCHEM_REFRACTIVITY>
68.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$