25114442
  -OEChem-10051722393D

 50 53  0     0  0  0  0  0  0999 V2000
    6.9222    3.2827    1.3617 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.9421    0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -4.3681   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -4.2864    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.7517   -2.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379    2.3406    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -0.8136   -0.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -2.1660    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -1.5057    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -1.6904   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -1.4640    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -3.6990    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    0.3289   -1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.1062   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -1.0830    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.5200   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    2.4277   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.1710   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -0.1175    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -0.2923   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    0.6895    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    0.7637    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821    1.2552    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    3.1629    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    2.5767    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.3666   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    1.5682    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878    1.4801    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717    0.5147   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875    2.1969   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.8518    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -2.1761    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -2.4079   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -1.1588   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -0.3772    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -1.6838    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -5.3369   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661   -0.5046   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    2.8948   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -1.9316   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -0.0339    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.5065    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    0.8000    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910    4.1917    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -1.1140   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557    2.3292    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613    0.3912   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0382    2.9609   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838    1.2246   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9338    2.3895   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 37  1  0  0  0  0
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 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12024

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LWJGMYMNSNVCEM-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C2C=C(OCC3(CN(C3)C(=O)C3=CC=C(F)C=C3)C(O)=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)

> <INCHI_KEY>
LWJGMYMNSNVCEM-UHFFFAOYSA-N

> <FORMULA>
C23H20FNO5

> <MOLECULAR_WEIGHT>
409.413

> <EXACT_MASS>
409.132550911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.094132162591116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorobenzoyl)-3-{[(6-methoxynaphthalen-2-yl)oxy]methyl}azetidine-3-carboxylic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.3509286683333337

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9130467544134655

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0943052029016505

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
107.46709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorobenzoyl)-3-{[(6-methoxynaphthalen-2-yl)oxy]methyl}azetidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$