Mrv1909 03132021472D          

 28 27  0  0  0  0            999 V2000
    3.1809    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    0.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -0.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    2.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -1.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -1.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    2.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001893

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2.C4H4O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;

> <INCHI_KEY>
YETWCSLOYUZBLK-JITBQSAISA-N

> <FORMULA>
C20H31NO7

> <MOLECULAR_WEIGHT>
397.468

> <EXACT_MASS>
397.210052342

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <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>
(2E)-but-2-enedioic acid 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol hydrate

> <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>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001893

> <NAME>
Desvenlafaxine fumarate monohydrate

> <DRUG_DRUGBANK_ID>
DB06700

> <DRUG_NAME>
Desvenlafaxine

> <CAS_NUMBER>
313471-75-9

> <UNII>
R5JHD7L72A

$$$$