Mrv1652306031606272D          

 26 29  0  0  0  0            999 V2000
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   -0.2304    6.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    4.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0400    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    0.7607    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
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 16  8  1  0  0  0  0
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 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  2  0  0  0  0
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 21 19  1  0  0  0  0
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 23 20  1  0  0  0  0
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 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042951

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3

> <INCHI_KEY>
JDNLPKCAXICMBW-UHFFFAOYSA-N

> <FORMULA>
C24H23NO

> <MOLECULAR_WEIGHT>
341.454

> <EXACT_MASS>
341.177964365

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7902664219713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(naphthalene-1-carbonyl)-1-pentyl-1H-indole

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
6.512981348333334

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.628052038081462

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
107.54149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(naphthalene-1-carbonyl)-1-pentylindole

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-pentyl-3-(1-naphthoyl)indole

> <CAS>
209414-07-3

> <TYPES>
Human Neurotoxin

$$$$