Mrv1909 02242100152D          

 26 29  0  0  0  0            999 V2000
    0.2198    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2025   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -0.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -3.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -3.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    0.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    0.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    1.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -3.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18  7  3  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  2  0  0  0  0
 23 10  1  0  0  0  0
 15 23  1  0  0  0  0
 23 22  1  0  0  0  0
 15 24  1  6  0  0  0
  6 25  2  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03264

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC#N)(C1CCCC1)N1C=C(C=N1)C1=C2C(=O)CNC2=NC(O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O2/c18-6-5-12(10-3-1-2-4-10)23-9-11(7-20-23)15-14-13(24)8-19-16(14)22-17(25)21-15/h7,9-10,12,17,21,25H,1-5,8H2,(H,19,22)/t12-,17?/m1/s1

> <INCHI_KEY>
HDFKTYXWHLCQFC-MTATWXBHSA-N

> <FORMULA>
C17H20N6O2

> <MOLECULAR_WEIGHT>
340.387

> <EXACT_MASS>
340.164773908

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0028357451040628245

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30881277429395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-cyclopentyl-3-(4-{2-hydroxy-5-oxo-2H,3H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile

> <JCHEM_LOGP>
0.34181035966666684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.383333453932913

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.551215870799872

> <JCHEM_PKA_STRONGEST_BASIC>
1.9485185730738115

> <JCHEM_POLAR_SURFACE_AREA>
115.33

> <JCHEM_REFRACTIVITY>
102.1664

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03264

> <NAME>
Ruxolitinib M49 metabolite

$$$$