Mrv0541 05151316472D          

 23 26  0  0  1  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    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   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    2.8890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0735    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    4.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    3.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    4.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    4.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08877

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=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)/t15-/m1/s1

> <INCHI_KEY>
HFNKQEVNSGCOJV-OAHLLOKOSA-N

> <FORMULA>
C17H18N6

> <MOLECULAR_WEIGHT>
306.365

> <EXACT_MASS>
306.159294606

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008057602940830747

> <JCHEM_AVERAGE_POLARIZABILITY>
33.0655646050994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.4793218340000003

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893649729164409

> <JCHEM_PKA_STRONGEST_BASIC>
3.913572455070985

> <JCHEM_POLAR_SURFACE_AREA>
83.18

> <JCHEM_REFRACTIVITY>
98.0065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08877

> <SECONDARY_ACCESSION_NUMBERS>
DB06164

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ruxolitinib

> <SYNONYMS>
Ruxolitinib

> <PRODUCTS>
Jakafi; Jakavi; Opzelura

> <SALTS>
Recilisib sodium; Ruxolitinib phosphate

$$$$