68802
  -OEChem-10051722063D

 35 38  0     1  0  0  0  0  0999 V2000
   -0.4596   -1.1169    0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.0767   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    0.0969    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1590    0.0476    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    1.1067    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.4317   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    2.5121   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    2.6163    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -2.3980   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.5531    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -0.8474    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -2.3084    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    1.1079   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -1.7032    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.2585   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -1.1246   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    0.8444   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.0955    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    1.5800   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    1.4220   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    3.1596    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.8772   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    2.6518    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    3.5616   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -3.1005    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -2.7325   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.0433   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -3.1803   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -2.3508    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    2.1870   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -2.7819    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -1.7776   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    1.0055    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    0.1832   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    1.8021   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IWVRVEIKCBFZNF-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$