71777023
  -OEChem-09121913473D

 36 38  0     1  0  0  0  0  0999 V2000
   -5.3260    2.2590   -0.4547 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -0.6428    1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -4.9391    0.0901 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2058   -4.4050   -1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    3.0582   -0.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -0.4836    0.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    0.3151   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -1.8678   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.5051    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    0.2447    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.1567    2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -2.7816    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    0.8245   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    1.2084    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.1218   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    1.0481    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    1.5396   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.7311   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -4.1794   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.8024   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    1.7287    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    1.6058   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    2.4634   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -2.3590   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -1.8126   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -1.0071    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.5425    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -2.3241    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -2.9427    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.6749   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    1.3429    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.4758   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    1.1846    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    1.9438   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.7108   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    2.3574    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DBMET02783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JSYNRZJODZWUKX-SFHVURJKSA-M/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/p-1/t18-/m0/s1

> <INCHI_KEY>
JSYNRZJODZWUKX-SFHVURJKSA-M

> <FORMULA>
C18H13FNO3

> <MOLECULAR_WEIGHT>
310.305

> <EXACT_MASS>
310.088495026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.393877355862678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.1719945236666662

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.641666973047928

> <JCHEM_PKA_STRONGEST_BASIC>
-4.261814225889148

> <JCHEM_POLAR_SURFACE_AREA>
73.14999999999999

> <JCHEM_REFRACTIVITY>
92.86720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethylescitalopram

> <JCHEM_VEBER_RULE>
0

$$$$