Mrv2304 12112316442D          

 29 33  0  0  0  0            999 V2000
    4.0133   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    4.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    4.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    5.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9204    4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    3.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    2.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    5.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    6.2623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7379    5.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    7.8920    0.0000 N   0  0  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 21 19  1  1  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 21 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  6  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_ID>
DB18709

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=CN2N=CC=C2C(=N1)C1=CN(N=C1)[C@@]1(CC#N)C[C@@H](C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20+

> <INCHI_KEY>
XPLZTJWZDBFWDE-OYOVHJISSA-N

> <FORMULA>
C20H17N9

> <MOLECULAR_WEIGHT>
383.419

> <EXACT_MASS>
383.160691583

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.792569066609092

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68560003238864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,3r)-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile

> <JCHEM_LOGP>
1.094922263333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0175319048572664

> <JCHEM_POLAR_SURFACE_AREA>
113.41

> <JCHEM_REFRACTIVITY>
137.8405

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1r,3r)-3-(cyanomethyl)-3-{4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl}cyclobutane-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18709

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ropsacitinib

> <SYNONYMS>
Cyclobutaneacetonitrile, 3-cyano-1-(4-(6-(1-methyl-1h-pyrazol-4- yl)pyrazolo(1,5-a)pyrazin-4-yl)-1h-pyrazol-1-yl)-, trans-; Ropsacitinib; Trans-3-cyano-1-(4-(6-(1-methyl-1h-pyrazol-4-yl)pyrazolo(1,5-a)pyrazin-4-yl)- 1h-pyrazol-1-yl)-cyclobutaneacetonitrile

$$$$