180621
  -OEChem-10051720573D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.7219   -0.1309    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -0.5387   -1.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -0.3320    0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6361   -0.2870   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -0.0314    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -1.1822    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    1.2185    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    0.9468    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.0821   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    1.3185   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.1683   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -2.5297    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    2.4618    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -1.1733    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.2180   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.5434   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616    0.9071    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    1.8317    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    1.0863    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -1.9695   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    2.2854   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.2460   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -0.5456   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    0.2462   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -2.5018    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -2.8936   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -3.2591    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    2.5886   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    2.4331    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    3.3501    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07129

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(N)COC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1

> <INCHI_KEY>
VLPIATFUUWWMKC-SNVBAGLBSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.2588

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9969763276468159

> <JCHEM_AVERAGE_POLARIZABILITY>
21.158991281164482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(2,6-dimethylphenoxy)propan-2-amine

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.4620085449999998

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.5181501174897

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
54.97220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$