Mrv1652306031609522D          

 24 26  0  0  0  0            999 V2000
    6.9960    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4940    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8296   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9550    2.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2521    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3447   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1480    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256    0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4451    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8930    2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    1.6761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393   -1.5769    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832   -0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
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 22 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM045982

> <DATABASE_NAME>
chemdb

> <SMILES>
FCCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2

> <INCHI_KEY>
LFFIIZFINPPEMC-UHFFFAOYSA-N

> <FORMULA>
C20H19FINO

> <MOLECULAR_WEIGHT>
435.281

> <EXACT_MASS>
435.04954

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
40.2782332122354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-fluoropentyl)-3-(2-iodobenzoyl)-1H-indole

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.906862227333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.660350957271971

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
104.69039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole

> <JCHEM_VEBER_RULE>
1

> <NAME>
AM-694

> <CAS>
335161-03-0

$$$$