Mrv1909 05201914262D          

 30 33  0  0  1  0            999 V2000
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    1.4521   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7179   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 25  1  0  0  0  0
 18 26  2  0  0  0  0
 10 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14768

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1CN(C[C@@H]1COC1=C2C(Cl)=CNC2=NC(NC2=CN(C)N=C2)=N1)C(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1

> <INCHI_KEY>
ODMXWZROLKITMS-RISCZKNCSA-N

> <FORMULA>
C19H22ClN7O3

> <MOLECULAR_WEIGHT>
431.88

> <EXACT_MASS>
431.1472653

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.335145430912036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.000246629666667

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.787433383509896

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.262416382442268

> <JCHEM_PKA_STRONGEST_BASIC>
3.6320642721733427

> <JCHEM_POLAR_SURFACE_AREA>
110.19

> <JCHEM_REFRACTIVITY>
122.91859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14768

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-06459988

$$$$