Mrv1652311041622372D          

 21 22  0  0  0  0            999 V2000
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13143

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](C1=CC=C2C=C(OC)C=CC2=C1)C(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/t16-/m1/s1

> <INCHI_KEY>
KHLJKRBMZVNZOC-MRXNPFEDSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23221995932139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.717956603000001

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.530218811879967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828411410267222

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
83.1051

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13143

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methallenestril

> <SYNONYMS>
Metalenestrilo; Methallenestril; Methallenestrilum

> <INTERNATIONAL_BRANDS>
Vallestril

$$$$