10444661
  -OEChem-10061700283D

 39 40  0     1  0  0  0  0  0999 V2000
    0.0261   -0.3050   -0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    1.7847   -1.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.6428    0.7663 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    0.9984    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.2492    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -1.4774    0.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8688    1.2768   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.0587   -1.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2258   -1.1456   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.2164    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.8218    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -2.6506    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    0.6564   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    0.1544   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.9754   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -1.1245    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    0.4778    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -0.8259    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.4997    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.0103    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -1.7899    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    1.6040   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1486   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.3082   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.9413   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -2.0209   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559    2.4034    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    3.1246    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    2.0605    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    1.6812    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -0.0773    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.7397    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -3.5371   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -2.4114   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -2.9111    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    1.9942   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.8214    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    1.0912    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -1.2613    1.2765 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 16  1  0  0  0  0
  3 18  2  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  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
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13709

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1C[C@H](CC(C)(C)C1)OC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1

> <INCHI_KEY>
GQSGZTBDVNUIQS-DGCLKSJQSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.338

> <EXACT_MASS>
247.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.874067418585163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S)-3,3,5-trimethylcyclohexyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.432406197333334

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2411658441758364

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
70.5129

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elastan

> <JCHEM_VEBER_RULE>
1

$$$$