920
  Mrv0541 02231215062D          

 22 25  0  0  0  0            999 V2000
    1.9717    1.6084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    2.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -2.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    1.2232    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
  2 16  2  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
M  END
> <DATABASE_ID>
DB00920

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NOS/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/h2-5,8,11H,6-7,9-10,12H2,1H3

> <INCHI_KEY>
ZCVMWBYGMWKGHF-UHFFFAOYSA-N

> <FORMULA>
C19H19NOS

> <MOLECULAR_WEIGHT>
309.425

> <EXACT_MASS>
309.118734925

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8478090789823872

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61451815348095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.3478693229999994

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.668907891396817

> <JCHEM_PKA_STRONGEST_BASIC>
7.745916532073399

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
101.73400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00920

> <SECONDARY_ACCESSION_NUMBERS>
APRD01061

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ketotifen

> <SYNONYMS>
Ketotifen; Ketotifene; Ketotifeno; Ketotifenum

> <PRODUCTS>
Alaway; Alaway Preservative Free; Allergy Eye; Allergy Eye Drops; Allergy Eye Original Prescription Strength; Allergy Relief Eye; Allergy Relief Eye Drops; Antihistamine Eye; Apo-ketotifen - Syr 1mg/5ml; Care One Allergy Eye; Care One Eye Itch Relief; Equaline Eye Itch Relief; Equate Eye Itch Relief; Equate Itchy Eye; Eye Itch; Eye Itch Releif; Eye Itch Relief; Good Neighbor Pharmacy Eye Itch Relief; Good Neighbor Pharmacy Itchy Eye; Good Sense Allergy Eye; Good Sense Eye Itch Relief; Good Sense itchy eye original prescription strength; Health Mart eye itch relief; Itchy Eye; Itchy Eye Drops; Itchy Eye Original Prescription Strength; Itchy Eye Relief; Jamp Ketotifen Ophthalmic; Jamp-ketotifen; Ketotifen Fumarate; Ketotifen Fumarate Ophthalmic Solution; Ketotifen Ophthalmic Solution; Leader Allergy Eye; Leader Eye Itch Relief Drops; Novo-ketotifen - Syr 1mg/5ml; Novo-ketotifen Tab 1mg; Nu-ketotifen Syrup - 1mg/5ml; PMS-ketotifen; Smart Sense Allergy; Sunmark eye itch relief; Topcare Eye Itch Relief; Up and Up Eye Itch Relief; Wal Zyr; Zaditen; Zaditen - Dps 1mg/ml; Zaditor; Zaditor Antihistamine Eye Drops; Zyrtec Itchy Eye; equate Eye Itch Relief

> <INTERNATIONAL_BRANDS>
Totifen; Zasten

> <SALTS>
Ketotifen fumarate

$$$$