Mrv1652306031609522D          

 25 27  0  0  0  0            999 V2000
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    2.5507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 12  3  2  0  0  0  0
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 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
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 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
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 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
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 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045983

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)C(C(=O)C1=CC=C(F)C=C1)=C(C)N2CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16FNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)

> <INCHI_KEY>
NSNZBVZOKLXXFU-UHFFFAOYSA-N

> <FORMULA>
C19H16FNO4

> <MOLECULAR_WEIGHT>
341.338

> <EXACT_MASS>
341.106336162

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.421900024600454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(4-fluorobenzoyl)-6-methoxy-2-methyl-1H-indol-1-yl]acetic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.417612214

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5804166370449484

> <JCHEM_PKA_STRONGEST_BASIC>
-4.834313727711736

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
90.53059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(4-fluorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluoromethacin

> <CAS>
25803-21-8

$$$$