Mrv1909 09122220572D          

 34 37  0  0  0  0            999 V2000
   -5.7158   -0.2211    0.0000 O   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
   -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
   -0.8335   -4.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -3.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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
 14 15  1  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  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  2  0  0  0  0
  8 34  1  0  0  0  0
  1  2  1  0  0  0  0
M  ISO  2   3   2   4   2
M  END
> <DATABASE_ID>
DBMET03546

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O4/c1-28-9-21-18(27-28)12-4-3-5-13(17(12)32-2)23-14-8-15(24-19(30)11-6-7-11)25-26-16(14)20(31)22-10-29/h3-5,8-9,11,29H,6-7,10H2,1-2H3,(H,22,31)(H2,23,24,25,30)/i10D2

> <INCHI_KEY>
WLDDAWBHQGZKDJ-KBMKNGFXSA-N

> <FORMULA>
C20H22N8O4

> <MOLECULAR_WEIGHT>
440.46

> <EXACT_MASS>
440.188954712

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9191210053082075

> <JCHEM_AVERAGE_POLARIZABILITY>
45.64867124305531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.665491332333334

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.66528276972214

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.081053914888349

> <JCHEM_PKA_STRONGEST_BASIC>
2.3533724924119106

> <JCHEM_POLAR_SURFACE_AREA>
156.18

> <JCHEM_REFRACTIVITY>
139.483

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 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>
DBMET03546

> <NAME>
Deucravacitinib M11 metabolite

$$$$