71351213
  -OEChem-03312018403D

 31 31  0     1  0  0  0  0  0999 V2000
   -1.0802   -0.1371    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    0.1814   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -0.4779   -1.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -0.2943   -0.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9576   -0.2704   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.0583    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -1.2207    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    1.1846    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    0.9855    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -1.1401   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    1.2650   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    0.1027   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -2.5604    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    2.4399    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -1.1363    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.2014   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.5627   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    1.8716    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    1.1104    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    0.9595    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -2.0452   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    2.2293   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -2.5273    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -2.9095   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -3.3041    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    2.5815   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    2.4166    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    3.3178    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -1.3634   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.5417   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.7162   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO2/c1-7-4-10(13)5-8(2)11(7)14-6-9(3)12/h4-5,9,13H,6,12H2,1-3H3/t9-/m1/s1

> <INCHI_KEY>
YWOSWRCXWBDSRQ-SECBINFHSA-N

> <FORMULA>
C11H17NO2

> <MOLECULAR_WEIGHT>
195.262

> <EXACT_MASS>
195.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9956512171381707

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15907184604795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R)-2-aminopropoxy]-3,5-dimethylphenol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.8258125338996523

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.273641340476797

> <JCHEM_PKA_STRONGEST_BASIC>
9.430479005281546

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
56.9531

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-aminopropoxy]-3,5-dimethylphenol

> <JCHEM_VEBER_RULE>
0

$$$$