Mrv1902 02111916282D          

 20 20  0  0  1  0            999 V2000
    3.8948    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2147    0.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2142    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    0.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -0.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 13  2  1  0  0  0  0
  2 14  1  1  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
  3 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001458

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@](C(=O)OC)(C1=CC=CC=C1)[C@@]1([H])CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H/t12-,13-;/m1./s1

> <INCHI_KEY>
JUMYIBMBTDDLNG-OJERSXHUSA-N

> <FORMULA>
C14H20ClNO2

> <MOLECULAR_WEIGHT>
269.77

> <EXACT_MASS>
269.1182566

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.15451081764315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate hydrochloride

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.254935081666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.088826845099911

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
66.72820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bosutinib monohydrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001458

> <NAME>
Dexmethylphenidate hydrochloride

> <DRUG_DRUGBANK_ID>
DB06701

> <DRUG_NAME>
Dexmethylphenidate

> <CAS_NUMBER>
19262-68-1

> <UNII>
1678OK0E08

$$$$