Mrv1652306021700342D          

 15 15  0  0  0  0            999 V2000
   -3.7653    0.0978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002409

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC(=O)CNC1CC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O.ClH/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10;/h1-4,10,13H,5-7H2,(H2,12,14);1H

> <INCHI_KEY>
JPNNIRXUJSPGRM-UHFFFAOYSA-N

> <FORMULA>
C11H15ClN2O

> <MOLECULAR_WEIGHT>
226.7

> <EXACT_MASS>
226.0872908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.093966138832617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,3-dihydro-1H-inden-2-yl)amino]acetamide hydrochloride

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.5909521216666664

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.397060342717023

> <JCHEM_PKA_STRONGEST_BASIC>
8.60753641627251

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
54.94760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indantadol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002409

> <NAME>
Indantadol hydrochloride

> <DRUG_DRUGBANK_ID>
DB12664

> <DRUG_NAME>
Indantadol

> <CAS_NUMBER>
202914-18-9

> <UNII>
YHA48V735B

$$$$