Mrv1572004221605072D          

 23 26  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
    3.7287    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
    3.1239    2.4451    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
   -0.7277    1.0796    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
   -0.3065    2.4451    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
   -0.9113    1.8840    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
   -1.6997    2.1271    0.0000 F   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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  5  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018754

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCN(CC1)C1=NC2=C(CC3=CC=CC=C13)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3

> <INCHI_KEY>
OBWGMKKHCLHVIE-UHFFFAOYSA-N

> <FORMULA>
C19H20FN3

> <MOLECULAR_WEIGHT>
309.388

> <EXACT_MASS>
309.164125819

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.59376635144415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-10-(4-methylpiperazin-1-yl)-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaene

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.5907665359999994

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.3587050150874616

> <JCHEM_POLAR_SURFACE_AREA>
18.84

> <JCHEM_REFRACTIVITY>
94.0191

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluperlapine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Fluperlapine

> <CAS>
67121-76-0

$$$$