LZ7
  Mrv0541 02241213532D          

 19 20  0  0  0  0            999 V2000
   17.3076    5.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3076    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0221    4.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5932    4.0337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5932    3.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2606    2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0057    1.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1807    1.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9257    2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1411    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9696    3.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5280    2.4267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7434    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1303    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895    3.4465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7872    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719    3.4886    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
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08136

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CNN=C1C(=O)NC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)

> <INCHI_KEY>
CWQKPKYIMQTGJK-UHFFFAOYSA-N

> <FORMULA>
C12H11FN4O2

> <MOLECULAR_WEIGHT>
262.2397

> <EXACT_MASS>
262.086603821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0035430872982187304

> <JCHEM_AVERAGE_POLARIZABILITY>
24.792452965260786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.1355772429999997

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.556887403705202

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.449414675559513

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3146353398858876

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
69.9863

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

$$$$