A96
  Mrv0541 02241213212D          

 30 33  0  0  0  0            999 V2000
    1.2412   -3.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -3.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -1.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    0.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -0.5995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    4.3744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    3.8448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    3.3349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07326

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC(NC2=NOC3=C(C(=O)NC4=CN=CN=C4)C(Cl)=CC=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)

> <INCHI_KEY>
FEGRQUWSKADGSP-UHFFFAOYSA-N

> <FORMULA>
C19H11ClF3N5O2

> <MOLECULAR_WEIGHT>
433.771

> <EXACT_MASS>
433.055336943

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3152754894507563e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.200096927087216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.041320004999999

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.298041227378606

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.347395882350636

> <JCHEM_PKA_STRONGEST_BASIC>
0.8178625329003752

> <JCHEM_POLAR_SURFACE_AREA>
92.94000000000001

> <JCHEM_REFRACTIVITY>
105.60370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07326

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide

$$$$