Mrv1652306231722432D          

 21 23  0  0  0  0            999 V2000
   -4.3261   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -0.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13496

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=C(CCCCCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3

> <INCHI_KEY>
PLIGPBGDXASWPX-UHFFFAOYSA-N

> <FORMULA>
C19H28N2

> <MOLECULAR_WEIGHT>
284.447

> <EXACT_MASS>
284.22524891

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59929430914197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-5-yl}propyl)dimethylamine

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.479773335666667

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.663003708885615

> <JCHEM_POLAR_SURFACE_AREA>
8.17

> <JCHEM_REFRACTIVITY>
91.6414

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iprindole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13496

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iprindole

> <SYNONYMS>
Iprindole

$$$$