Mrv1572004221606172D          

 22 25  0  0  0  0            999 V2000
    3.2530    5.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    4.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018    3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    2.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    5.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    3.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019979

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3

> <INCHI_KEY>
PWRPUAKXMQAFCJ-UHFFFAOYSA-N

> <FORMULA>
C19H21N3

> <MOLECULAR_WEIGHT>
291.398

> <EXACT_MASS>
291.173547688

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.4298967003692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(4-methylpiperazin-1-yl)-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.4480645996666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.377207453210181

> <JCHEM_POLAR_SURFACE_AREA>
18.84

> <JCHEM_REFRACTIVITY>
93.80269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perlapine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Perlapine

> <CAS>
1977-11-3

$$$$