Mrv2304 12092302412D          

 30 33  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -0.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    1.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5730    1.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18708

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(COC2=CC=C(N=N2)C(=O)NC2CCOCC2)C(=NO1)C1=CC=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N5O4/c1-13-3-4-15(11-22-13)20-17(14(2)30-26-20)12-29-19-6-5-18(24-25-19)21(27)23-16-7-9-28-10-8-16/h3-6,11,16H,7-10,12H2,1-2H3,(H,23,27)

> <INCHI_KEY>
ACZCJTHHWMBFKC-UHFFFAOYSA-N

> <FORMULA>
C21H23N5O4

> <MOLECULAR_WEIGHT>
409.446

> <EXACT_MASS>
409.175004241

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.02434285398494

> <JCHEM_AVERAGE_POLARIZABILITY>
43.300083194793444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy}-N-(oxan-4-yl)pyridazine-3-carboxamide

> <JCHEM_LOGP>
0.8692957533333339

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.970300612838779

> <JCHEM_PKA_STRONGEST_BASIC>
4.8211599827048905

> <JCHEM_POLAR_SURFACE_AREA>
112.26000000000002

> <JCHEM_REFRACTIVITY>
111.02279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-{[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy}-N-(oxan-4-yl)pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18708

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alogabat

> <SYNONYMS>
3-pyridazinecarboxamide, 6-((5-methyl-3-(6-methyl-3-pyridinyl)-4-isoxazolyl)methoxy)-n-(tetrahydro-2h-pyran-4-yl)-; Alogabat

$$$$