Mrv1909 07192121152D          

 28 31  0  0  0  0            999 V2000
    5.4472    1.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616    0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -0.9666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -1.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5906   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5906   -3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580   -3.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -5.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -5.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656   -5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232   -3.5140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -6.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8281   -7.1565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011   -6.8545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -6.0295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -1.3791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16707

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=NN(CC2=NC3=CC(=CC=C3S2)C(F)(F)F)C(=O)C2=CSC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)

> <INCHI_KEY>
ORQGHAJIWGGFJK-UHFFFAOYSA-N

> <FORMULA>
C17H10F3N3O3S2

> <MOLECULAR_WEIGHT>
425.4

> <EXACT_MASS>
425.011568031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946283779801155

> <JCHEM_AVERAGE_POLARIZABILITY>
37.138024943418905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3H,4H-thieno[3,4-d]pyridazin-1-yl)acetic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.3607381867906923

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6878339927734505

> <JCHEM_PKA_STRONGEST_BASIC>
2.285207508145869

> <JCHEM_POLAR_SURFACE_AREA>
82.85999999999999

> <JCHEM_REFRACTIVITY>
95.3269

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}thieno[3,4-d]pyridazin-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16707

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gavorestat

> <SYNONYMS>
2-(4-Oxo-3-((5-(Trifluoromethyl)Benzo[D]Thiazol-2-Yl)Methyl)-3,4-Dihydrothieno[3,4-D]Pyridazin-1-Yl)Acetic Acid; AT-007; AT007; Gavorestat

$$$$