Mrv1909 03132021482D          

 28 27  0  0  0  0            999 V2000
    6.4599    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -2.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 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
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000045

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2.C4H6O4.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;1-2H2,(H,5,6)(H,7,8);1H2

> <INCHI_KEY>
PWPDEXVGKDEKTE-UHFFFAOYSA-N

> <FORMULA>
C20H33NO7

> <MOLECULAR_WEIGHT>
399.484

> <EXACT_MASS>
399.225702407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <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 butanedioic acid 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>
7

> <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>
DBSALT000045

> <NAME>
Desvenlafaxine succinate

> <DRUG_DRUGBANK_ID>
DB06700

> <DRUG_NAME>
Desvenlafaxine

> <CAS_NUMBER>
386750-22-7

> <UNII>
ZB22ENF0XR

$$$$