Mrv0541 02241212462D          

 19 20  0  0  0  0            999 V2000
    2.1552    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.0670    0.0000 C   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>
DB06700

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/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

> <INCHI_KEY>
KYYIDSXMWOZKMP-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.3752

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9858263351837057

> <JCHEM_AVERAGE_POLARIZABILITY>
30.321550562188158

> <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

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06700

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Desvenlafaxine

> <SYNONYMS>
Desvenlafaxina; Desvenlafaxine; O-desmethylvenlafaxine; ODV

> <PRODUCTS>
Ag-desvenlafaxine; Apo-desvenlafaxine; Apo-desvenlafaxine Extended-release Tablets; Desvenlafaxine; Desvenlafaxine ER; Desvenlafaxine Extended-release; Desvenlafaxine Succinate; Gd-desvenlafaxine; Intelli-desvenlafaxine; Jamp Desvenlafaxine; KHEDEZLA Extended-release; Pristiq; Pristiq Extended Release; Pristiq Extended-Release; Pro-desvenlafaxine; Sandoz Desvenlafaxine; Taro-desvenlafaxine; Teva-desvenlafaxine

> <INTERNATIONAL_BRANDS>
Khedezla; Zyven-OD

> <SALTS>
Desvenlafaxine fumarate; Desvenlafaxine fumarate monohydrate; Desvenlafaxine hydrochloride; Desvenlafaxine succinate

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