Mrv1718001151917222D          

 29 32  0  0  1  0            999 V2000
   -0.1712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    5.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.5229    0.0000 O   0  5  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
 13 29  1  0  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
DBMET02204

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC[C@H](C[C@@H]1C1=NC2=CC([O-])=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N6O2/c1-27-9-8-15(24-21(29)23-14-4-2-13(12-22)3-5-14)10-19(27)20-25-17-7-6-16(28)11-18(17)26-20/h2-7,11,15,19,28H,8-10H2,1H3,(H,25,26)(H2,23,24,29)/p-1/t15-,19-/m1/s1

> <INCHI_KEY>
HBCQOOFBFRWFNH-DNVCBOLYSA-M

> <FORMULA>
C21H21N6O2

> <MOLECULAR_WEIGHT>
389.44

> <EXACT_MASS>
389.17314752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.61557387470134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,4R)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl]-1H-1,3-benzodiazol-5-olate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.9762777489999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.506860857335372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.127165895346264

> <JCHEM_PKA_STRONGEST_BASIC>
6.556675926618372

> <JCHEM_POLAR_SURFACE_AREA>
119.9

> <JCHEM_REFRACTIVITY>
120.7937

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,4R)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl]-1H-1,3-benzodiazol-5-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02204

> <NAME>
Glasdegib M1

$$$$