580
  Mrv0541 02231217422D          

 22 25  0  0  0  0            999 V2000
    0.5974   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -1.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -1.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -0.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    3.0435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 16  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04480

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=CC=C1)C1=NN2CCCC2=C1C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3

> <INCHI_KEY>
NBDZLUOYAAVYHF-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3

> <MOLECULAR_WEIGHT>
293.3381

> <EXACT_MASS>
293.132825732

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.189978084174765e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.573481056085956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(4-fluorophenyl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methylpyridine

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.7722077623333337

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8560837448966294

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
95.08290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04480

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole

$$$$