Mrv1909 11102200502D          

 34 37  0  0  0  0            999 V2000
   -3.9508   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -0.5584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6653   -1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -0.5584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3798   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    0.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8073    1.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    1.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -0.1459    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    1.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  7  1  1  0  0  0
  6  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 17  2  0  0  0  0
 21 16  1  0  0  0  0
 11 22  1  1  0  0  0
 17 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 24 27  1  0  0  0  0
 27 26  1  0  0  0  0
 27 25  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 28  2  0  0  0  0
 32 26  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
> <DATABASE_ID>
DB17096

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1C[C@H](CCO1)N1C(=O)C[C@](C)(NC1=N)C1=C(Cl)C(NC(=O)C2=CC=CC(=C2)C#N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26ClN5O3/c1-15-11-18(9-10-34-15)31-21(32)13-25(2,30-24(31)28)19-7-4-8-20(22(19)26)29-23(33)17-6-3-5-16(12-17)14-27/h3-8,12,15,18H,9-11,13H2,1-2H3,(H2,28,30)(H,29,33)/t15-,18-,25-/m0/s1

> <INCHI_KEY>
AWSRDDSRQUJMAJ-LCAJTWGOSA-N

> <FORMULA>
C25H26ClN5O3

> <MOLECULAR_WEIGHT>
479.97

> <EXACT_MASS>
479.1724174

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001566581008043

> <JCHEM_AVERAGE_POLARIZABILITY>
50.83789784990131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-chloro-3-[(4S)-2-imino-4-methyl-1-[(2S,4S)-2-methyloxan-4-yl]-6-oxo-1,3-diazinan-4-yl]phenyl}-3-cyanobenzamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.128833494666666

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.35567413226477

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.51293009447105

> <JCHEM_PKA_STRONGEST_BASIC>
5.096190676578919

> <JCHEM_POLAR_SURFACE_AREA>
118.31

> <JCHEM_REFRACTIVITY>
140.98939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-chloro-3-[(4S)-2-imino-4-methyl-1-[(2S,4S)-2-methyloxan-4-yl]-6-oxo-1,3-diazinan-4-yl]phenyl}-3-cyanobenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17096

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
UCB7362

$$$$