9862248
  -OEChem-10051721023D

 48 49  0     0  0  0  0  0  0999 V2000
   -5.2814   -1.3575   -1.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    0.4887   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.3828    0.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -1.0678   -1.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    2.0794    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    1.6527    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -2.5436    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    1.1672    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -1.0674   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -0.2145    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    1.8423   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    1.0815    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.5386   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    1.6959   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -2.9897    1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -3.0653   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    0.8430   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    1.4494   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.6888    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    0.8728   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    2.4573   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    0.8726    2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.6162    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -1.3480   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    3.1047    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    2.1786    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -3.0649   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -0.6379    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    2.7703   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -4.0826    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -2.6441    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -2.5995    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -2.6773   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -2.7745   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -4.1589   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    1.2687   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    1.5863   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    0.2682    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    2.6576   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    1.7832   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    3.4222   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    1.8343    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    0.2889    2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.3176    3.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -0.8141   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -0.2421    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   -1.3456    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -2.8784   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 48  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07425

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)

> <INCHI_KEY>
QNAZTOHXCZPOSA-UHFFFAOYSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.4022

> <EXACT_MASS>
328.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993976037495447

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40315702323678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.3536384933333325

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.621196467826103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9254518933845133

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8847695171632

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
94.59709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$