91886002
  -OEChem-05082318043D

 50 53  0     1  0  0  0  0  0999 V2000
    2.6939   -1.3263   -2.5772 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -2.9664   -1.1720 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    0.7244   -2.4198 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298    4.7378   -0.8458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8859    0.4275    1.4959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8135    2.0689    0.5306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8088    0.8186    2.0510 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.1595   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2730   -0.0904    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -0.7870    2.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.4354   -1.7422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    0.1459    2.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -0.3302    3.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    0.4213    3.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.8447   -0.3447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3356   -1.6359   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -1.3758    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.6658   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -1.4370   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.3657   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    1.3418    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -2.2673   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    2.7412   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    2.7174    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -1.0355   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -2.0562    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -1.0705    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    3.4170   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -0.2603   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -0.7912   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -1.8456   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    0.4991   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328   -1.6100   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    0.7348   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412   -0.3198   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813    0.8180    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.2318    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -2.4490    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -2.1270   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    0.8317    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -3.0580    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    3.2858   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    3.2430    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -2.6914    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -1.7923    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    0.5391   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -2.8702   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    1.3537   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -2.4360    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    1.7442   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 36  1  0  0  0  0
  6 36  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 39  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
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 11 29  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 29 46  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 47  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17758

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@](CN1C=NN=N1)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(C=N1)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2/t20-/m1/s1

> <INCHI_KEY>
NCEHACHJIXJSPD-FQEVSTJZSA-N

> <FORMULA>
C22H14F7N5O2

> <MOLECULAR_WEIGHT>
513.376

> <EXACT_MASS>
513.103571852

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0308161761246402

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1013661869684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-1,2,3,4-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol

> <JCHEM_LOGP>
5.327653145666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
85.95

> <JCHEM_REFRACTIVITY>
119.3903

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,3,4-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$