Mrv1572004221604462D          

 20 21  0  0  0  0            999 V2000
    1.4548   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -1.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    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  2  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
 12 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002173

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCOC(C2=CC=CC=C2)C2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H

> <INCHI_KEY>
CNNVSINJDJNHQK-UHFFFAOYSA-N

> <FORMULA>
C17H20ClNO

> <MOLECULAR_WEIGHT>
289.8

> <EXACT_MASS>
289.123342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.08903845432679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.403134563333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.7238577555862

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
78.48160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nefopam hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002173

> <NAME>
Nefopam hydrochloride

> <DRUG_DRUGBANK_ID>
DB12293

> <DRUG_NAME>
Nefopam

> <CAS_NUMBER>
23327-57-3

> <UNII>
685J48E13W

$$$$