Mrv0541 02231218072D          

 17 18  0  0  0  0            999 V2000
    4.9232   -0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05266

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3

> <INCHI_KEY>
ZJVFLBOZORBYFE-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O

> <MOLECULAR_WEIGHT>
230.3055

> <EXACT_MASS>
230.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.093511338392255e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.310487277376584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.679244931333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.554261105956606

> <JCHEM_PKA_STRONGEST_BASIC>
1.8508814346719697

> <JCHEM_POLAR_SURFACE_AREA>
34.370000000000005

> <JCHEM_REFRACTIVITY>
79.375

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05266

> <SECONDARY_ACCESSION_NUMBERS>
DB05066

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ibudilast

> <SYNONYMS>
Ibudilast; Ibudilastum

> <INTERNATIONAL_BRANDS>
Ke Tas; Ketas

$$$$