Mrv1909 03132021472D          

 27 27  0  0  0  0            999 V2000
    3.1810    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -0.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    1.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    2.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    2.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    1.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    0.9501    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
  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>
DBSALT001322

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/b;2-1+

> <INCHI_KEY>
SQTJDJZCPOSWSC-WLHGVMLRSA-N

> <FORMULA>
C20H29NO6

> <MOLECULAR_WEIGHT>
379.453

> <EXACT_MASS>
379.199487658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <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

> <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>
DBSALT001322

> <NAME>
Desvenlafaxine fumarate

> <DRUG_DRUGBANK_ID>
DB06700

> <DRUG_NAME>
Desvenlafaxine

> <CAS_NUMBER>
93414-04-1

> <UNII>
ATX24E9M6L

$$$$