Mrv0541 09131211562D          

 16 15  0  0  0  0            999 V2000
   -1.0955    2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.3850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    0.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002164

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)(C)NCC(O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H

> <INCHI_KEY>
RSLNRVYIRDVHLY-UHFFFAOYSA-N

> <FORMULA>
C12H19Cl2NO

> <MOLECULAR_WEIGHT>
264.191

> <EXACT_MASS>
263.084369649

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971723180247315

> <JCHEM_AVERAGE_POLARIZABILITY>
24.530580426292648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol hydrochloride

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.5592640276666674

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904786821314847

> <JCHEM_PKA_STRONGEST_BASIC>
9.54735884701832

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
63.8789

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002164

> <NAME>
Tulobuterol Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12248

> <DRUG_NAME>
Tulobuterol

> <CAS_NUMBER>
56776-01-3

> <UNII>
VNC12181T0

$$$$