86298636
  -OEChem-10252211123D

 51 55  0     1  0  0  0  0  0999 V2000
   -4.5615   -2.7711   -2.0915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926   -2.9647   -0.3738 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    0.9836   -2.5739 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    1.4733   -1.5830 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    4.3570   -1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -0.3636   -0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    2.5797    0.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -1.8210   -0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    0.3833    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.3310    0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -2.3212    1.7113 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -2.3036    0.9594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    3.0802    0.7223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5046    4.7633    0.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6386    4.5395    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    3.6726    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826    3.2586   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    1.2750    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    0.9444    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -1.5059   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -3.2405   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101   -2.7899   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -3.8844   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.8832    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.3867    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.8638    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.3673   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -1.8313    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -0.8467   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -1.8149    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    0.9803   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585    2.5106    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    5.7723    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    5.1313    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    4.6732    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    3.4334   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    3.9690    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    2.3893   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    3.5748   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    1.6598    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791   -0.6742   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -1.2598    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -3.6714    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -3.3809   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -4.8008   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -4.1273    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.3679   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -2.2591    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -2.2815    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -3.0170    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    1.6480   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  9 18  2  0  0  0  0
  9 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17079

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SKMKJBYBPYBDMN-RYUDHWBXSA-N/SDF?record_type=3d

> <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

$$$$