8362
  -OEChem-03032017243D

 41 42  0     1  0  0  0  0  0999 V2000
    0.0956    0.7757   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -0.9338   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -2.0754   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    0.8557    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.4422    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -1.5361    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1859    1.3388   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.2550   -0.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3051   -0.9992    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    0.6274   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    1.9445    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -2.7524    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.0615   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.2201   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.7995   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.5139    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.5144    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920    1.7988    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.7846    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -0.8353    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -0.2030    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -1.8686   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.6998    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266    2.2103   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.0114   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.7734    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -1.7929   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    1.5504   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -0.1363   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.3063   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    2.8837    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144    1.6372    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    2.1532    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -3.5469    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -2.4943    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -3.1573    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    2.3263   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915   -1.2946    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    2.8109    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.0069    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -2.6371   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11064

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CC(CC(C)(C)C1)OC(=O)C1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3

> <INCHI_KEY>
WSSJONWNBBTCMG-UHFFFAOYSA-N

> <FORMULA>
C16H22O3

> <MOLECULAR_WEIGHT>
262.349

> <EXACT_MASS>
262.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019168470776507209

> <JCHEM_AVERAGE_POLARIZABILITY>
29.85695431852774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,5-trimethylcyclohexyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.996513302666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.716579256748755

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287824261323449

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
74.6507

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methylindole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$