799
  Mrv0541 02231215012D          

 25 27  0  0  0  0            999 V2000
    2.3645    2.2713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574   -1.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702   -1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9863   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4 18  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00799

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3

> <INCHI_KEY>
OGQICQVSFDPSEI-UHFFFAOYSA-N

> <FORMULA>
C21H21NO2S

> <MOLECULAR_WEIGHT>
351.462

> <EXACT_MASS>
351.129299611

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.681670895573363e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31083826871929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.218740551666667

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2257417412293548

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
97.88199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00799

> <SECONDARY_ACCESSION_NUMBERS>
APRD01246

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tazarotene

> <SYNONYMS>
Tazarotene; Tazarotène; Tazaroteno; Tazarotenum

> <PRODUCTS>
011312 Niacinamide 4% / Tazarotene 0.05%; Arazlo; Avage; Clindamycin 1% / Niacinamide 2% / Tazarotene 0.05%; Duobrii; Fabior; Hyaluronic Acid Sodium Salt 0.5% / Tazarotene 0.05%; Hyaluronic Acid Sodium Salt 0.5% / Tazarotene 0.1%; Niacinamide 4% / Tazarotene 0.05%; Niacinamide 4% / Tazarotene 0.1%; Tazarotene; Tazarotene Cream; Tazorac

> <INTERNATIONAL_BRANDS>
Zorac

$$$$