Mrv1652306031609522D          

 23 25  0  0  0  0            999 V2000
    2.4820    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148    2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805    0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8215    0.6807    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045986

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3

> <INCHI_KEY>
GAJBHYUAJOTAEW-UHFFFAOYSA-N

> <FORMULA>
C20H20INO

> <MOLECULAR_WEIGHT>
417.29

> <EXACT_MASS>
417.05896

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17051682110282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
6.45244907

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.6603509571544866

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
104.45379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AM-679 (cannabinoid)

> <JCHEM_VEBER_RULE>
1

> <NAME>
AM-679

> <CAS>
335160-91-3

$$$$