Mrv1572004051621092D          

 30 32  0  0  0  0            999 V2000
   -3.4254    1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    2.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    0.7287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -1.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    2.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    0.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1 12  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  6  7  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  2  0  0  0  0
 11  3  1  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
 16 21  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
  9 10  2  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001856

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NOS.C4H4O4/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;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

> <INCHI_KEY>
YNQQEYBLVYAWNX-WLHGVMLRSA-N

> <FORMULA>
C23H23NO5S

> <MOLECULAR_WEIGHT>
425.5

> <EXACT_MASS>
425.129694019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
34.4976232966381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),4,11,13-pentaen-8-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.3478693229999994

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.299357282643564

> <JCHEM_PKA_STRONGEST_BASIC>
7.145918672338627

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
101.73399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid; ketotifen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001856

> <NAME>
Ketotifen fumarate

> <DRUG_DRUGBANK_ID>
DB00920

> <DRUG_NAME>
Ketotifen

> <CAS_NUMBER>
34580-14-8

> <UNII>
HBD503WORO

$$$$