90409366
  -OEChem-05201911193D

 43 46  0     1  0  0  0  0  0999 V2000
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   -5.4507   -3.1088   -0.1336 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -3.2466    0.5570 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -2.3254    1.8181 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -3.6232   -0.5533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.7765    1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    1.8514   -0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    0.7776    0.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    2.7861    0.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.8817    0.8415 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -1.4051   -0.5331 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931   -0.2787    0.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    2.8825    0.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2279    0.8454   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.0207   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    2.2309    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.9566   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    4.0607   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.9553    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    1.0051   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -0.3527    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -0.2228    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    1.3648   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.0914   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    0.4962   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226   -0.7320   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -2.4174    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -2.4847   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -1.3928    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196   -2.5365   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    3.2540    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    1.4072   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    0.1657   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.5119   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -0.7112    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    4.5121   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    4.8352   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    3.7522   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    2.3186   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    0.7762   -2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6779   -1.3898   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -3.3357   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   -1.3395    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  2  0  0  0  0
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  8 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15358

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1N(CCC2=C1N=NN2C1=NC=C(F)C=N1)C(=O)C1=C(Cl)C(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1

> <INCHI_KEY>
CWFVVQFVGMFTBD-SECBINFHSA-N

> <FORMULA>
C18H13ClF4N6O

> <MOLECULAR_WEIGHT>
440.79

> <EXACT_MASS>
440.0775494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.810703457316016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4R)-5-[2-chloro-3-(trifluoromethyl)benzoyl]-4-methyl-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridin-1-yl]-5-fluoropyrimidine

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.461949077

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6292905691836437

> <JCHEM_POLAR_SURFACE_AREA>
76.80000000000001

> <JCHEM_REFRACTIVITY>
101.13550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-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

$$$$