Mrv1652309112112132D          

 23 26  0  0  0  0            999 V2000
    5.6112    1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    2.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    2.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    1.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    2.4481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    3.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    4.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    5.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    5.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    4.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    3.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    6.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252339

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=NC2=C(NC3=C1C=C(C)S3)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,20H,5-8H2,1-2H3

> <INCHI_KEY>
JBHUBOISLBWHAR-UHFFFAOYSA-N

> <FORMULA>
C17H19FN4S

> <MOLECULAR_WEIGHT>
330.43

> <EXACT_MASS>
330.131445965

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.50269687901864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-fluoro-5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),5,8,11,13-hexaene

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.5311970183333337

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28671377608956

> <JCHEM_PKA_STRONGEST_BASIC>
7.2230663938344355

> <JCHEM_POLAR_SURFACE_AREA>
30.870000000000005

> <JCHEM_REFRACTIVITY>
94.09009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-fluoro-5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),5,8,11,13-hexaene

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0252339

> <GENERIC_NAME>
Flumezapine

$$$$