Mrv1909 08182014542D          

 20 20  0  0  0  0            999 V2000
   -0.8125    1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    2.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.9152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002988

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2.ClH/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1H

> <INCHI_KEY>
IMWPSXHIEURNKZ-UHFFFAOYSA-N

> <FORMULA>
C16H26ClNO2

> <MOLECULAR_WEIGHT>
299.84

> <EXACT_MASS>
299.1652068

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9858263351837057

> <JCHEM_AVERAGE_POLARIZABILITY>
30.292451252908755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol hydrochloride

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.293426606330164

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.4566346634265

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111714219159039

> <JCHEM_PKA_STRONGEST_BASIC>
8.871147401604278

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
78.5419

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002988

> <NAME>
Desvenlafaxine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06700

> <DRUG_NAME>
Desvenlafaxine

> <CAS_NUMBER>
300827-87-6

> <UNII>
3TP4E4F972

$$$$