74223469
  -OEChem-09082321263D

 43 46  0     0  0  0  0  0  0999 V2000
   -0.7308   -3.4267    1.6367 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    4.5312    0.4779 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332   -0.7279   -1.6794 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -1.8887    0.0578 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607   -0.0985    0.3050 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -0.5997   -0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -2.3212   -0.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.9449   -0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    2.5557    0.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    1.6382    0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    3.9328    0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -1.7186    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -2.7799   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -1.0111   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    0.7222   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.8882    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -4.0956   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -0.0631   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    2.2323    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -3.2045    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -4.2899    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    1.7749    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    3.2640    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    2.9043    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    2.1549    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    0.6191   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    0.2233   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    1.3791    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -0.1567   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013   -0.6068   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -1.0650    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -4.9457   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758    0.6761   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8866   -5.3012    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0766    3.0527    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    0.3090   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    1.6922    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -1.0515   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    3.6627    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    4.8729    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
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  6 12  1  0  0  0  0
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  7 13  1  0  0  0  0
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  8 19  2  0  0  0  0
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  9 37  1  0  0  0  0
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 29 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18080

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC2=CC=C(F)C=C2N1C1=NC(N)=C(F)C(NC2=CC=C(C=C2)C(F)(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)

> <INCHI_KEY>
TWLWOOPCEXYVBE-UHFFFAOYSA-N

> <FORMULA>
C19H13F5N6

> <MOLECULAR_WEIGHT>
420.347

> <EXACT_MASS>
420.112185258

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.996049865658326

> <JCHEM_AVERAGE_POLARIZABILITY>
36.567964397269996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-2-(6-fluoro-2-methyl-1H-1,3-benzodiazol-1-yl)-N4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

> <JCHEM_LOGP>
4.982646141666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.451571847885443

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.887536007820461

> <JCHEM_PKA_STRONGEST_BASIC>
5.127894136836469

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
111.23320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-2-(6-fluoro-2-methyl-1,3-benzodiazol-1-yl)-N4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

> <JCHEM_VEBER_RULE>
0

$$$$