134588268
  -OEChem-12082321413D

 53 56  0     0  0  0  0  0  0999 V2000
    7.3767    1.4131    1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -1.8285   -1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    0.6510   -0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353    3.0593   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.5134    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.2260   -0.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    0.6505    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    1.7285    0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -2.5518   -0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647   -0.8075    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -0.7845    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    0.1650   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    0.6413    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    1.5340    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.0583   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.6359   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    1.9132    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -1.1139   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    1.0632    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746    1.5577    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    3.1566   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452   -0.3649    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -0.6820   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.1992   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    4.5057   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -0.9451    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -1.2047   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -2.3276    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815   -3.0797    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -4.5662    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -1.8205   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3634   -1.2604    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3623    2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411    0.2711   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   -0.2524   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    1.1366    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    0.6255    3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    2.0527    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308    2.1614   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.1558    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.8071   -2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    2.4655    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.1023    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -1.0290   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    4.5510   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    5.2556   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    4.7814    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.3370    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -0.8176   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -2.7917    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555   -4.8600    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -5.0220   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -4.9676    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 24  2  0  0  0  0
  8 19  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ACZCJTHHWMBFKC-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$