Mrv1909 02042122382D          

 38 42  0  0  0  0            999 V2000
   -6.4302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -0.4125    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 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
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 30 34  1  0  0  0  0
 26 29  1  0  0  0  0
 19 23  1  0  0  0  0
 13 16  1  0  0  0  0
  4  9  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03249

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC(COC2=CN=C(N=C2)C2=CC(CN3N=C(C=CC3=O)C3=CC(=CC=C3)C#N)=CC=C2)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26N6O3/c1-34-11-10-22(14-28(34)37)19-38-25-16-31-29(32-17-25)24-7-3-5-21(13-24)18-35-27(36)9-8-26(33-35)23-6-2-4-20(12-23)15-30/h2-9,12-13,16-17,22H,10-11,14,18-19H2,1H3

> <INCHI_KEY>
FUCPQETVFWRWIE-UHFFFAOYSA-N

> <FORMULA>
C29H26N6O3

> <MOLECULAR_WEIGHT>
506.566

> <EXACT_MASS>
506.206638721

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3706911468678972e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
54.64766062309765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[(3-{5-[(1-methyl-2-oxopiperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-6-oxo-1,6-dihydropyridazin-3-yl}benzonitrile

> <JCHEM_LOGP>
3.115075189666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1384024402884312

> <JCHEM_POLAR_SURFACE_AREA>
111.78

> <JCHEM_REFRACTIVITY>
154.36750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03249

> <NAME>
Tepotinib M506 metabolite

$$$$