1175
  Mrv0541 02231215182D          

 24 26  0  0  1  0            999 V2000
    7.9618    1.5353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0351    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3007

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O/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/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
WSEQXVZVJXJVFP-FQEVSTJZSA-N

> <FORMULA>
C20H21FN2O

> <MOLECULAR_WEIGHT>
324.3919

> <EXACT_MASS>
324.163791509

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20765933974287

> <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

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.764304206333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.784977656720883

> <JCHEM_POLAR_SURFACE_AREA>
36.26

> <JCHEM_REFRACTIVITY>
94.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lexapro

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3007

> <NAME>
Escitalopram

> <CAS>
128196-01-0

> <SYNONYMS>
(+)-Citalopram; (S)-Citalopram; Cipralex; Escitalopram Oxalate; Escitalopramum; Esertia; Lexapro; S(+)-Citalopram; S-(+)-Citalopram

> <TYPES>
Organic Compound; Amine; Nitrile; Organofluoride; Ether; Drug; Food Toxin; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation

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