12073949
  -OEChem-03271915433D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.5652    0.0403    1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -0.3975   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190   -2.0808   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -0.3271   -2.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    1.1238    1.0419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7091    2.4477    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    2.3291   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176    0.7332   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.0609   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.0054    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    1.2630    2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    0.9117   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -1.1674    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -0.5826    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -1.3013    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.2636   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    2.0066   -1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -2.2878    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.5574    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -0.9561   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    2.7120    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    3.2684    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    3.2084   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    2.3397   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    1.5311   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    0.6260   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    1.9458    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    0.2994    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.6552    3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.4005    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.5221    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    2.6090   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    1.6065   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    2.6706   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -1.9769    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -3.0840    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -2.7002    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -2.6066    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -3.4420    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -2.6312   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    0.4735   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -2.3170   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C)C2=C(CC[C@@](C)(CCC(O)=O)O2)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1

> <INCHI_KEY>
AXODOWFEFKOVSH-INIZCTEOSA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.348

> <EXACT_MASS>
278.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.485048988140267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]propanoic acid

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.880731555999999

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802233120877323

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.396047791361759

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852686936253606

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
77.3837

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,8R)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$