Mrv1572004221604182D          

 26 29  0  0  0  0            999 V2000
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   -1.0666   -6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -6.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -5.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -5.4773    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
    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
   -0.3018   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0469   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.1234    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
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    2.5645    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
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 N   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18  6  2  0  0  0  0
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 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017862

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(NC=C2CCCCN2CCC(=CC2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2

> <INCHI_KEY>
HGEYJZMMUGWEOT-UHFFFAOYSA-N

> <FORMULA>
C23H26N2O

> <MOLECULAR_WEIGHT>
346.474

> <EXACT_MASS>
346.204513465

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68165292366359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1H-indol-5-ol

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.479110826578161

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.972749949593535

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.746311539480608

> <JCHEM_PKA_STRONGEST_BASIC>
9.105091448299323

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
109.1067

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
roxindole

> <JCHEM_VEBER_RULE>
1

> <NAME>
Roxindole

> <CAS>
112192-04-8

$$$$