Mrv1652306031609522D          

 26 29  0  0  0  0            999 V2000
   -0.2203    1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21 12  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045973

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCCCC1CN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3

> <INCHI_KEY>
KSLCYQTUSSEGPT-UHFFFAOYSA-N

> <FORMULA>
C22H23IN2O

> <MOLECULAR_WEIGHT>
458.343

> <EXACT_MASS>
458.08551

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59858867134907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-iodobenzoyl)-1-[(1-methylpiperidin-2-yl)methyl]-1H-indole

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.612759114333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.63953662871368

> <JCHEM_POLAR_SURFACE_AREA>
25.240000000000002

> <JCHEM_REFRACTIVITY>
115.81049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-iodobenzoyl)-1-[(1-methylpiperidin-2-yl)methyl]indole

> <JCHEM_VEBER_RULE>
1

> <NAME>
AM-2233

> <CAS>
444912-75-8

$$$$