Mrv2304 10272320172D          

 31 31  0  0  0  0            999 V2000
   -0.8537    3.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    4.3312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -4.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -4.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -4.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -4.5507    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  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003481

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO2.C6H6O3S.H2O/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;7-10(8,9)6-4-2-1-3-5-6;/h7-10,16,19H,4-6,11-13H2,1-3H3;1-5H,(H,7,8,9);1H2

> <INCHI_KEY>
XHPQSXIKZWZGIP-UHFFFAOYSA-N

> <FORMULA>
C23H35NO6S

> <MOLECULAR_WEIGHT>
453.59

> <EXACT_MASS>
453.218509025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0007837358122385

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33001161535077

> <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 benzenesulfonic acid hydrate

> <JCHEM_LOGP>
2.7385227043333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420211929735855

> <JCHEM_PKA_STRONGEST_BASIC>
9.009956057569505

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
83.0242

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
benzenesulfonic acid venlafaxine hydrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003481

> <NAME>
Venlafaxine besylate monohydrate

> <DRUG_DRUGBANK_ID>
DB00285

> <DRUG_NAME>
Venlafaxine

> <CAS_NUMBER>
609345-59-7

> <UNII>
18XP3YT5NH

$$$$