Mrv1909 02232123552D          

 25 28  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
    1.5923    2.7197    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  2  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  2  0  0  0  0
 20 11  2  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  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
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03261

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC#N)(C1CCCC1O)N1C=C(C=N1)C1=C2C=CN=C2NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N6O/c18-6-4-14(12-2-1-3-15(12)24)23-9-11(8-22-23)16-13-5-7-19-17(13)21-10-20-16/h5,7-10,12,14-15,24H,1-4H2,(H,19,20,21)/t12?,14-,15?/m1/s1

> <INCHI_KEY>
YIOHYHBNMPEYIR-HNFVBEJKSA-N

> <FORMULA>
C17H18N6O

> <MOLECULAR_WEIGHT>
322.372

> <EXACT_MASS>
322.154209224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01689080503786314

> <JCHEM_AVERAGE_POLARIZABILITY>
33.985118698327895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(2-hydroxycyclopentyl)-3-(4-{1H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile

> <JCHEM_LOGP>
0.6416438313333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.887632923091472

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.566630591335759

> <JCHEM_PKA_STRONGEST_BASIC>
5.235804866778149

> <JCHEM_POLAR_SURFACE_AREA>
103.41000000000001

> <JCHEM_REFRACTIVITY>
98.95200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03261

> <NAME>
Ruxolitinib M18 metabolite

> <UNII>
F9V2A7I5VK

$$$$