10767
  -OEChem-10051722023D

 38 38  0     1  0  0  0  0  0999 V2000
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    0.4448    2.1762   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.5287    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.5751   -0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6634   -0.6168   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.3607    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    1.5422   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    2.0757    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -2.1686    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -2.5419    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.9682   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.3006   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.8718    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.8706   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    0.2444    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.4980   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -0.9404    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -1.1634   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.2206   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    2.1297    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    0.6734    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    2.5311   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    1.1283   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    1.7186   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    1.3780    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    2.8531    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    2.5608    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -2.5394   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -3.0325    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.5138    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -3.1912    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -3.1690   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -2.0701    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    1.7919    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -1.3181   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    0.6780    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.4190   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -1.4285    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09088

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3

> <INCHI_KEY>
FDMBBCOBEAVDAO-UHFFFAOYSA-N

> <FORMULA>
C14H21NO2

> <MOLECULAR_WEIGHT>
235.327

> <EXACT_MASS>
235.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.96387978154298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(dimethylamino)-2-methylbutan-2-yl benzoate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.215041390333333

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.909710297659004

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
69.68340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stovaine

> <JCHEM_VEBER_RULE>
1

$$$$