Mrv1909 10252215122D          

 31 35  0  0  1  0            999 V2000
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   -1.2654    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    4.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    4.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    5.9043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    5.9043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    0.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    1.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5876   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -0.2207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    0.8773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6717    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.9543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5925    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17079

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=C(C=C1OC(F)F)C1=CC(=NC(=N1)N1CCC(F)(F)C1)N1C[C@@H]2C[C@H]1CO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F4N6O2/c20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-30-12)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/t11-,12-/m0/s1

> <INCHI_KEY>
SKMKJBYBPYBDMN-RYUDHWBXSA-N

> <FORMULA>
C19H20F4N6O2

> <MOLECULAR_WEIGHT>
440.403

> <EXACT_MASS>
440.15838656

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.6125441973508563

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77823473095137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.4779779159999995

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30697725586039

> <JCHEM_PKA_STRONGEST_BASIC>
6.1896657244489

> <JCHEM_POLAR_SURFACE_AREA>
89.63

> <JCHEM_REFRACTIVITY>
104.39439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17079

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GDC-0134

> <SYNONYMS>
2-pyridinamine, 3-(difluoromethoxy)-5-(2-(3,3-difluoro-1-pyrrolidinyl)-6-(1s,4s)-2-oxa-5-azabicyclo(2.2.1)hept-5-yl-4-pyrimidinyl)-

$$$$