Mrv1718009231820412D          

 31 35  0  0  0  0            999 V2000
    7.0646    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    3.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    3.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716    3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    3.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    3.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    3.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    3.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    4.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534    4.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    3.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 21 18  2  0  0  0  0
 22 13  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 14  3  0  0  0  0
 28 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 17  1  0  0  0  0
 30  9  1  0  0  0  0
 30 10  1  0  0  0  0
 30 22  1  0  0  0  0
 31 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02145

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC2=C(C=C1N1CCC(N)CC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O/c1-4-16-12-19-20(13-22(16)30-9-7-17(28)8-10-30)26(2,3)25-23(24(19)31)18-6-5-15(14-27)11-21(18)29-25/h5-6,11-13,17,29H,4,7-10,28H2,1-3H3

> <INCHI_KEY>
VGJLXNWBXFHENP-UHFFFAOYSA-N

> <FORMULA>
C26H28N4O

> <MOLECULAR_WEIGHT>
412.537

> <EXACT_MASS>
412.226311538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.70322074429646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(4-aminopiperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.290284294666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18112828016153

> <JCHEM_PKA_STRONGEST_BASIC>
9.826561314203275

> <JCHEM_POLAR_SURFACE_AREA>
85.91

> <JCHEM_REFRACTIVITY>
135.96900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(4-aminopiperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02145

> <NAME>
M6 (Alectinib)

> <UNII>
CX3VX49ATK

$$$$