90263
  -OEChem-10051720333D

 34 33  0     0  0  0  0  0  0999 V2000
   -0.6641    0.4871   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -0.2638    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -0.0471    0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    0.2464   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -1.2320   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.2918    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    0.5080   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -0.2162    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    0.6628   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.4301   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -0.4400    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000    0.7403   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6372   -0.0681    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   -0.5157    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.5582    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -1.2248   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.7619   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    1.4475    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -1.1473   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.4825    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.9413   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    1.5877    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.6675   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.3768    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057   -1.3925   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.6653    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739    1.6531    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    1.0083   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5445    0.5161    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6105   -0.3932    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007    0.0557   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -1.4644   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -0.7000    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4716   -1.7270   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04332

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3

> <INCHI_KEY>
ZNYRFEPBTVGZDN-UHFFFAOYSA-N

> <FORMULA>
C9H20O5

> <MOLECULAR_WEIGHT>
208.2521

> <EXACT_MASS>
208.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.352844875086097e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
23.959019527154695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8,11-tetraoxatridecan-13-ol

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.7064791019999996

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
52.435300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$