Mrv0541 08221314522D          

 14 14  0  0  0  0            999 V2000
    1.3190    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000705

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1NCCOC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO.ClH/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H

> <INCHI_KEY>
VJNXVAVKCZJOFQ-UHFFFAOYSA-N

> <FORMULA>
C11H16ClNO

> <MOLECULAR_WEIGHT>
213.704

> <EXACT_MASS>
213.092041846

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9434307098506448

> <JCHEM_AVERAGE_POLARIZABILITY>
20.182836805391446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-phenylmorpholine hydrochloride

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.7894362886666664

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.222129279868874

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
52.469500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000705

> <NAME>
Phenmetrazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00830

> <DRUG_NAME>
Phenmetrazine

> <CAS_NUMBER>
1707-14-8

> <UNII>
6U85YRT588

$$$$