Mrv0541 08221314242D          

 18 18  0  0  0  0            999 V2000
    1.6811    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  1  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000117

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC(=O)C(C1CCCCN1)C1=CC=CC=C1

> <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

> <INCHI_KEY>
JUMYIBMBTDDLNG-UHFFFAOYSA-N

> <FORMULA>
C14H20ClNO2

> <MOLECULAR_WEIGHT>
269.767

> <EXACT_MASS>
269.118256596

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9919155984854046

> <JCHEM_AVERAGE_POLARIZABILITY>
26.166687473563844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.254935081666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000117

> <NAME>
Methylphenidate hydrochloride

> <DRUG_DRUGBANK_ID>
DB00422

> <DRUG_NAME>
Methylphenidate

> <CAS_NUMBER>
23655-65-4

> <UNII>
4B3SC438HI

$$$$