Mrv0541 02241223382D          

 21 25  0  0  0  0            999 V2000
    0.4479    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -0.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    0.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  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
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025818

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC12CCCN3CCC4(CC1)NC1=C(C=CC=C1)C4C23

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2/c1-2-18-8-5-12-21-13-11-19(10-9-18)16(17(18)21)14-6-3-4-7-15(14)20-19/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3

> <INCHI_KEY>
NEDKGJGWOHMJIS-UHFFFAOYSA-N

> <FORMULA>
C19H26N2

> <MOLECULAR_WEIGHT>
282.4231

> <EXACT_MASS>
282.209598842

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08819067519504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3(8),4,6-triene

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.1051918249999995

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.429842581098555

> <JCHEM_PKA_STRONGEST_BASIC>
9.853172490862331

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
88.1982

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-ethyl-2,11-diazapentacyclo[9.6.2.0¹,⁹.0³,⁸.0¹⁰,¹⁵]nonadeca-3(8),4,6-triene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Melonin

$$$$