CMZ
  Mrv0541 02241213312D          

 20 21  0  0  0  0            999 V2000
   -2.1803   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -0.3491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1065   -1.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -0.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    0.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  1  0  0  0
 10 11  1  1  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 16  1  0  0  0  0
 19  2  2  0  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07573

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(COC1=C(C)C=CC(C)=C1)CN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
HVMGGHDPXHODHE-AWEZNQCLSA-N

> <FORMULA>
C15H23NO3

> <MOLECULAR_WEIGHT>
265.348

> <EXACT_MASS>
265.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.314621260737556

> <JCHEM_AVERAGE_POLARIZABILITY>
30.465317106170403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)propan-2-ol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
2.012226457666667

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078782473750994

> <JCHEM_PKA_STRONGEST_BASIC>
6.661857196133445

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
75.65970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol

$$$$