Mrv1533004261507172D          

 26 29  0  0  0  0            999 V2000
    5.3123    2.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.2579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    1.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    2.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    3.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    6.2416    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018203

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCN(CC(=O)N2C3=C(C)SC=C3C(=O)NC3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)

> <INCHI_KEY>
VSWPGAIWKHPTKX-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O2S

> <MOLECULAR_WEIGHT>
370.47

> <EXACT_MASS>
370.146347138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89292939892347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-[2-(4-methylpiperazin-1-yl)acetyl]-5-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3,6,10,12-pentaen-8-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.0165405199999995

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.17816448562488

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.353722663712162

> <JCHEM_PKA_STRONGEST_BASIC>
7.595621945845634

> <JCHEM_POLAR_SURFACE_AREA>
55.89000000000001

> <JCHEM_REFRACTIVITY>
104.93119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telenzepine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Telenzepine

> <CAS>
80880-90-6

$$$$