71533696
  -OEChem-10051722373D

 43 46  0     0  0  0  0  0  0999 V2000
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   -1.9675   -5.1511    1.0992 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7907    4.1234   -0.5730 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    4.7112    1.2960 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    5.2731   -0.5942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -3.0327   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -0.6253    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -4.0709   -0.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    2.7827   -0.5802 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497    3.3679   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -3.0927    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.6837    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -1.8086   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.9491    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    0.5861    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -2.0969   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -4.4377    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    0.6377   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.7261    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -3.4949   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    2.9692    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    1.8292   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    2.9178    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780    4.2432    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -1.1603   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -0.3686   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.5738   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    0.2423    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    1.8455   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    1.1797    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7927    2.4244   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -1.9407    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8344    1.7084    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -4.1288   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203    1.8510   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2143   -0.7417    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.1663   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315    0.9278    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    3.3031    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500    4.2783   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 25  1  0  0  0  0
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  7  9  1  0  0  0  0
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 31 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11923

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=N1)C#CC1=C2N=C(C=C(N2N=C1)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)

> <INCHI_KEY>
DMJHZVARRXJSEG-UHFFFAOYSA-N

> <FORMULA>
C21H11F6N5

> <MOLECULAR_WEIGHT>
447.344

> <EXACT_MASS>
447.091864352

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33355495484679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl}pyridin-2-amine

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.030674901333334

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.540418325274751

> <JCHEM_POLAR_SURFACE_AREA>
69.1

> <JCHEM_REFRACTIVITY>
111.05630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl}pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$