Mrv0541 08261312272D          

 29 31  0  0  1  0            999 V2000
    0.2207    3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    1.3890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2017   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -2.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -3.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    0.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    0.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    2.0565    0.0000 H   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
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 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  6  0  0  0
 23 22  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 15 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000156

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.[H][C@@](CC#N)(C1CCCC1)N1C=C(C=N1)C1=C2C=CN=C2NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N6.H3O4P/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;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1

> <INCHI_KEY>
JFMWPOCYMYGEDM-XFULWGLBSA-N

> <FORMULA>
C17H21N6O4P

> <MOLECULAR_WEIGHT>
404.3602

> <EXACT_MASS>
404.136189702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.016890852219166485

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09953842400148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.9868056313333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.566842848729822

> <JCHEM_PKA_STRONGEST_BASIC>
5.235805431714863

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000156

> <NAME>
Ruxolitinib phosphate

> <DRUG_DRUGBANK_ID>
DB08877

> <DRUG_NAME>
Ruxolitinib

> <CAS_NUMBER>
1092939-17-7

> <UNII>
436LRU32H5

$$$$