Mrv1909 02092017002D          

 29 32  0  0  0  0            999 V2000
    2.8079    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    2.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -1.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -1.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    0.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    2.0530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    1.3820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    0.3646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.2042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 20 21  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08772

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=NN(CC2=NC3=C(S2)C=CC(=C3)C(F)(F)F)C(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)

> <INCHI_KEY>
BCSVCWVQNOXFGL-UHFFFAOYSA-N

> <FORMULA>
C19H12F3N3O3S

> <MOLECULAR_WEIGHT>
419.377

> <EXACT_MASS>
419.05514657

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990892683422268

> <JCHEM_AVERAGE_POLARIZABILITY>
37.58909266645579

> <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}-3,4-dihydrophthalazin-1-yl)acetic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.6301295226026484

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9735389717620064

> <JCHEM_PKA_STRONGEST_BASIC>
2.307006060052536

> <JCHEM_POLAR_SURFACE_AREA>
82.86

> <JCHEM_REFRACTIVITY>
98.22109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zopolrestat

> <SYNONYMS>
Zopolrestat; Zopolrestatum

$$$$