Mrv1572010231518132D          

 17 20  0  0  0  0            999 V2000
   -1.6089    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12  9  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  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 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09244

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3

> <INCHI_KEY>
IWVRVEIKCBFZNF-UHFFFAOYSA-N

> <FORMULA>
C15H18N2

> <MOLECULAR_WEIGHT>
226.323

> <EXACT_MASS>
226.146998588

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.265314363900888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methyl-1,4-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-9(16),10,12,14-tetraene

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
3.104723180333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.379546750924018

> <JCHEM_POLAR_SURFACE_AREA>
16.96

> <JCHEM_REFRACTIVITY>
70.4207

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirlindole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pirlindole

> <SYNONYMS>
2,3,3a,4,5,6-Hexahydro-8-methyl-1H-pyrazino(3,2,1-jk)carbazole; Pirlindol; Pirlindole; Pirlindolum

> <SALTS>
Pirlindole hydrochloride; Pirlindole lactate

$$$$