3339
  -OEChem-10051719283D

 46 47  0     0  0  0  0  0  0999 V2000
   -7.1677   -2.9104   -0.1781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    0.6715   -0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499   -0.2834    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    0.3151   -1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.5472    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    0.2339    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.2614    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -1.1288    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    0.0898   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -1.0379    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    0.8561   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.1950   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    2.1038   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    1.2426    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659   -1.3458    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -2.3052   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -0.0029   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    2.2960    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    1.4424    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    0.3522    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.4604    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    0.2047   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -1.4785    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413   -0.8133   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -1.6549   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    1.2877    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    2.2692    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    1.0426    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -1.8294   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -1.0794    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -1.5805    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -0.4267   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.1659   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.9412   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -1.9265    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775   -0.4179    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   -1.9057    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -2.8711    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -2.0988   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -2.9508   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -0.8484   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    3.2772    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.3261    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    0.8577   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -2.1267    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2691   -0.9390   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01039

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3

> <INCHI_KEY>
YMTINGFKWWXKFG-UHFFFAOYSA-N

> <FORMULA>
C20H21ClO4

> <MOLECULAR_WEIGHT>
360.831

> <EXACT_MASS>
360.112836867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1673399084463195e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
38.15469269229925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.277762736

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.930127269600433

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
97.1298

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$