134821691
  -OEChem-03242118543D

 53 56  0     0  0  0  0  0  0999 V2000
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    0.7619    3.7643    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.5270   -0.4963 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.8203   -0.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    1.2413    0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    2.0571   -0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    4.5561    0.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589   -1.0965   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -1.4263    0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    0.6844   -0.3805 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -3.9234   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -5.0359    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   -4.1070    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -2.7565   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -0.2572   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.1656   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.0928   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    2.1762   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.4044    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.4462    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -0.3870    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -0.4705    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    3.5387    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -1.2619    1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -1.3037    2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -0.3626    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    0.1903   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.8128   -2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5645   -1.9930   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    5.9548    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -4.2002   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -6.0455   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -4.9601    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690   -3.4212    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4106   -4.4916   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -1.5275   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.0032   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    2.0926   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -0.5088    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -1.9175    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.9800    2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    4.3098    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217    0.8069   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    1.5865   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -0.0874   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4360    6.4312    0.8611 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.6820    6.0719    0.8685 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
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 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  ISO  3  51   2  52   2  53   2
M  END
> <DATABASE_ID>
DB16650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[2H]C([2H])([2H])NC(=O)C1=C(NC2=CC=CC(C3=NN(C)C=N3)=C2OC)C=C(NC(=O)C2CC2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/i1D3

> <INCHI_KEY>
BZZKEPGENYLQSC-FIBGUPNXSA-N

> <FORMULA>
C20H22N8O3

> <MOLECULAR_WEIGHT>
425.467

> <EXACT_MASS>
425.200316838

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9182052046470557

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48858709613729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.104643705333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.026108844047421

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.085154744216512

> <JCHEM_PKA_STRONGEST_BASIC>
2.3782540222591178

> <JCHEM_POLAR_SURFACE_AREA>
135.95000000000002

> <JCHEM_REFRACTIVITY>
138.38119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}-N-(2H3)methylpyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$