Mrv1909 05201915022D          

 40 43  0  0  0  0            999 V2000
    2.9646    6.5384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    6.8404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    5.4114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    5.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    7.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  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
 16 17  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 21 35  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 13 37  1  0  0  0  0
  8 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  6 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15232

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)OC1=CC(CC(=O)NC2=NN=C(CCCCC3=NN=C(NC(=O)CC4=NC=CC=C4)S3)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)

> <INCHI_KEY>
PRAAPINBUWJLGA-UHFFFAOYSA-N

> <FORMULA>
C26H24F3N7O3S

> <MOLECULAR_WEIGHT>
571.58

> <EXACT_MASS>
571.161343324

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
55.53290017355736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(4-{5-[2-(pyridin-2-yl)acetamido]-1,3,4-thiadiazol-2-yl}butyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.737973421333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.297347528940431

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.940304014911135

> <JCHEM_PKA_STRONGEST_BASIC>
4.327992159114934

> <JCHEM_POLAR_SURFACE_AREA>
131.88

> <JCHEM_REFRACTIVITY>
141.13539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15232

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Telaglenastat

> <SYNONYMS>
Telaglenastat

$$$$