Mrv1652306031609332D          

 23 26  0  0  0  0            999 V2000
    3.0601    7.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    6.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    6.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    6.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    5.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.6579    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
    3.1997    5.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    5.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
    5.0268    3.5163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    4.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    4.4425    0.0000 N   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
 23 15  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045664

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CCC(C1CCCC1)N1C=C(C=N1)C1=C2C=CN=C2NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)

> <INCHI_KEY>
HFNKQEVNSGCOJV-UHFFFAOYSA-N

> <FORMULA>
C17H18N6

> <MOLECULAR_WEIGHT>
306.373

> <EXACT_MASS>
306.159294604

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09794970893789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.9868056313333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.686174784138103

> <JCHEM_PKA_STRONGEST_BASIC>
2.5421183738321593

> <JCHEM_POLAR_SURFACE_AREA>
83.18

> <JCHEM_REFRACTIVITY>
97.38130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
ruxolitinib

> <CAS>
941678-49-5

$$$$