Mrv1909 03032121492D          

 22 25  0  0  0  0            999 V2000
   -1.9004    1.6082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    2.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -2.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    2.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    2.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 16  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00930

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC(CC1)=C1C2=C(SC=C2)C(O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11,17,21H,6-7,9-10,12H2,1H3

> <INCHI_KEY>
TZHJFZBFWVCFAA-UHFFFAOYSA-N

> <FORMULA>
C19H21NOS

> <MOLECULAR_WEIGHT>
311.44

> <EXACT_MASS>
311.134385474

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8926275303350116

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06997590162668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-8-ol

> <JCHEM_LOGP>
3.261433609666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.837644315214026

> <JCHEM_PKA_STRONGEST_BASIC>
7.919777464768525

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
102.46300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00930

> <NAME>
10-alpha-hydroxyl Ketotifen

$$$$