Mrv0541 08261312322D          

 21 21  0  0  0  0            999 V2000
   -2.0856    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    0.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  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 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000186

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H

> <INCHI_KEY>
QYRYFNHXARDNFZ-UHFFFAOYSA-N

> <FORMULA>
C17H28ClNO2

> <MOLECULAR_WEIGHT>
313.863

> <EXACT_MASS>
313.180856852

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9877902229410507

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37601834901365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol hydrochloride

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.7385227043333327

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420211448909784

> <JCHEM_PKA_STRONGEST_BASIC>
8.907956538395576

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
83.02420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000186

> <NAME>
Venlafaxine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00285

> <DRUG_NAME>
Venlafaxine

> <CAS_NUMBER>
99300-78-4

> <UNII>
7D7RX5A8MO

$$$$