Mrv1652306031606502D          

 26 29  0  0  0  0            999 V2000
    3.7909    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -2.2885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.8994    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -2.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -2.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  6  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  4  0  0  0
 23 20  2  0  0  0  0
 24 18  2  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043351

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1C2CCC1C1=C2C=CC=C1N=C(O)C1=CN(C)N=C1C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)

> <INCHI_KEY>
XTDZGXBTXBEZDN-UHFFFAOYSA-N

> <FORMULA>
C20H23F2N3O

> <MOLECULAR_WEIGHT>
359.421

> <EXACT_MASS>
359.180918699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37876575714495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(difluoromethyl)-1-methyl-N-[11-(propan-2-yl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-1H-pyrazole-4-carboximidic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.903096172333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.700673010622229

> <JCHEM_PKA_STRONGEST_BASIC>
0.4775654649204035

> <JCHEM_POLAR_SURFACE_AREA>
50.41

> <JCHEM_REFRACTIVITY>
109.85470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(difluoromethyl)-N-{11-isopropyltricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl}-1-methylpyrazole-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isopyrazam

> <CAS>
881685-58-1

$$$$