Mrv1652306031606592D          

 25 26  0  0  0  0            999 V2000
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043514

> <DATABASE_NAME>
chemdb

> <SMILES>
BrCCCCCCCCCCCCCCC1=NC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H34BrN/c24-19-14-10-8-6-4-2-1-3-5-7-9-11-17-23-22-16-13-12-15-21(22)18-20-25-23/h12-13,15-16,18,20H,1-11,14,17,19H2

> <INCHI_KEY>
QLTOJRNGCSPKGG-UHFFFAOYSA-N

> <FORMULA>
C23H34BrN

> <MOLECULAR_WEIGHT>
404.436

> <EXACT_MASS>
403.187463

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.78969506444256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(14-bromotetradecyl)isoquinoline

> <ALOGPS_LOGP>
7.37

> <JCHEM_LOGP>
8.015188643666667

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.821363591379291

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
112.74489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(14-bromotetradecyl)isoquinoline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bromomyristyl isoquinoline

> <CAS>
51808-87-8

$$$$