Mrv1909 09122220542D          

 33 36  0  0  0  0            999 V2000
   -5.7158   -0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -3.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4453   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
  7 32  1  0  0  0  0
  1 33  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
M  ISO  3   1   2   2   2   3   2
M  END
> <DATABASE_ID>
DBMET03545

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N8O3/c1-20-19(29)15-13(8-14(25-26-15)24-18(28)10-6-7-10)23-12-5-3-4-11(16(12)30-2)17-21-9-22-27-17/h3-5,8-10H,6-7H2,1-2H3,(H,20,29)(H,21,22,27)(H2,23,24,25,28)/i1D3

> <INCHI_KEY>
XBCNGNFFOGQNGK-FIBGUPNXSA-N

> <FORMULA>
C19H20N8O3

> <MOLECULAR_WEIGHT>
411.44

> <EXACT_MASS>
411.184666774

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9621869849849425

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26795907080408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
2.0690568380000003

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.10237875867028

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.67508082337771

> <JCHEM_PKA_STRONGEST_BASIC>
2.4050878560671762

> <JCHEM_POLAR_SURFACE_AREA>
146.81

> <JCHEM_REFRACTIVITY>
123.16519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03545

> <NAME>
BMT-153261

$$$$