Mrv1572004221605042D          

 30 31  0  0  1  0            999 V2000
    3.1388   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    0.1562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5062    2.8259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -3.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    0.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  6  0  0  0
 20 17  1  1  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  3  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002455

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(O)=O.CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1

> <INCHI_KEY>
KTGRHKOEFSJQNS-BDQAORGHSA-N

> <FORMULA>
C22H23FN2O5

> <MOLECULAR_WEIGHT>
414.433

> <EXACT_MASS>
414.159100012

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20758296963201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile; oxalic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.764304206333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.784977656720883

> <JCHEM_POLAR_SURFACE_AREA>
36.260000000000005

> <JCHEM_REFRACTIVITY>
94.02019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lexapro; oxalic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002455

> <NAME>
Escitalopram oxalate

> <DRUG_DRUGBANK_ID>
DB01175

> <DRUG_NAME>
Escitalopram

> <CAS_NUMBER>
219861-08-2

> <UNII>
5U85DBW7LO

$$$$