57509244
  -OEChem-06271813253D

 44 44  0     1  0  0  0  0  0999 V2000
    0.2184   -0.0804    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -0.1012    0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    0.6476   -1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    0.5343    1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -0.8108    0.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0839    0.1787   -0.1197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5190   -0.4775    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    1.9553   -0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4596    1.6291    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    0.9711    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -2.2565    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    3.3938    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -3.2258    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -2.4535   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.2009   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.1364   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178   -0.2501    0.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1293    0.0086   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.7195    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965    0.0786   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456   -1.1181    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640   -0.6143   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    1.8601   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    2.3095   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    1.8127    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978    1.1770    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098    1.1080    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -2.4792    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    4.0996   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    3.6376   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    3.5531    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -2.3231   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -3.4870   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -3.2161    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -3.0115    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -4.2512    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -1.8252   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -0.4569   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.2035   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -1.3010    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    1.0714   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789   -0.2609    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -0.5709   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    0.2681    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14136

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11?,12+,13-/m1/s1

> <INCHI_KEY>
FLYJSXDJKBHQAU-IBSWDFHHSA-N

> <FORMULA>
C14H26O4

> <MOLECULAR_WEIGHT>
258.358

> <EXACT_MASS>
258.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.72397579353235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)oxy]propan-2-ol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.451162705999999

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.824444173626848

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8755881184556165

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
68.9315

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[({[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}carbonyl)oxy]propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$