Mrv1909 05201914382D          

 36 40  0  0  1  0            999 V2000
    3.4321    4.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    3.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    2.8918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2768    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    1.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.5483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1818    3.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    2.6828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2871    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2686    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    0.5271    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
   -0.8865    0.2006    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -0.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -3.5832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -2.7582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -2.7582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14955

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2C1=NC=NC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3/t16-,17+,18+,19+,20-,24+/m1/s1

> <INCHI_KEY>
MCRWZBYTLVCCJJ-DKALBXGISA-N

> <FORMULA>
C25H36F3N5O3

> <MOLECULAR_WEIGHT>
511.59

> <EXACT_MASS>
511.277024528

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.839591584700834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-3-methoxy-N-[(1R,3S)-3-(propan-2-yl)-3-[(1S,4S)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentyl]oxan-4-amine

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.9074521093333314

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.983313894744933

> <JCHEM_POLAR_SURFACE_AREA>
79.82000000000001

> <JCHEM_REFRACTIVITY>
128.3014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14955

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-04634817

$$$$