Mrv1652306131721592D          

 25 25  0  0  0  0            999 V2000
    2.4558   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -1.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    0.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    2.5813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    2.8784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    1.2223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3559    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05956

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC1=NC=CN1CC1=CC(=CN=N1)C1=CC=C(F)C(=C1)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F3N4.2ClH/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19;;/h2-8,16H,9H2,1H3;2*1H

> <INCHI_KEY>
OJBLXSPBJMGZDN-UHFFFAOYSA-N

> <FORMULA>
C16H15Cl2F3N4

> <MOLECULAR_WEIGHT>
391.22

> <EXACT_MASS>
390.0625864

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.443274142706077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]pyridazine dihydrochloride

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
1.9890345056666665

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.300795886245167

> <JCHEM_POLAR_SURFACE_AREA>
43.6

> <JCHEM_REFRACTIVITY>
80.58359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05956

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
EVT-101

$$$$