92288928
  -OEChem-08262013573D

 31 31  0     1  0  0  0  0  0999 V2000
   -0.7790   -0.1201   -0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    3.0076    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    0.5880    0.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    0.2378   -0.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6754    0.1761    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.2508   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.8637   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -1.4990    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -1.0864   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    0.7301    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -1.6328    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    2.2085   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.5181    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -2.7046    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    1.0126   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    1.1406    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.5903    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732   -1.9114   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -1.3370   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -1.0309   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    1.5911   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -2.5983    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    2.7049   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    2.1608   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -0.6220    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -2.7179    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -2.7246   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.6293    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    0.6769    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    1.5009    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    3.8785    0.1766 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  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  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 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 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>
DBMET01553

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(N)COC1=C(C)C=CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO2/c1-8-4-3-5-10(6-13)11(8)14-7-9(2)12/h3-5,9,13H,6-7,12H2,1-2H3/t9-/m1/s1

> <INCHI_KEY>
XMJYSMLLWRQQAE-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>
0.9969762890614594

> <JCHEM_AVERAGE_POLARIZABILITY>
22.029059650732727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(2R)-2-aminopropoxy]-3-methylphenyl}methanol

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.1812373883333334

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.755162429500611

> <JCHEM_PKA_STRONGEST_BASIC>
9.518147072435248

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
56.746900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$