Mrv1572004221603212D          

 21 24  0  0  0  0            999 V2000
    3.5723   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857   -1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -3.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.3929    0.0000 S   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  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06153

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3

> <INCHI_KEY>
FIADGNVRKBPQEU-UHFFFAOYSA-N

> <FORMULA>
C19H21NS

> <MOLECULAR_WEIGHT>
295.44

> <EXACT_MASS>
295.139470854

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3560719512461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-{6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}piperidine

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.492244676666665

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.975457780447228

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
101.1015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
litec

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06153

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pizotifen

> <SYNONYMS>
Pizotifen; pizotifeno; Pizotyline

> <PRODUCTS>
Sandomigran; Sandomigran DS

> <SALTS>
Pizotifen malate

$$$$