125264509
  -OEChem-10261720113D

 40 42  0     1  0  0  0  0  0999 V2000
   -1.0107    1.0952   -2.0098 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.9413   -2.1930 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    2.4126   -0.0156 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.5472    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    3.2964    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -2.3600   -0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.1066    1.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -3.2383    0.6520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -3.6646   -0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -0.6787    0.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.0350    0.4033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1439    1.0157    0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1143   -1.2527   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    0.6293    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    2.2961    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    0.4111    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    1.1600   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    0.7009    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.4209   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578    1.7625   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    1.3036    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -2.6203   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    1.8343    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -0.1434   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.6274    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -4.0057    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    1.3727   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.7758   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.9730   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    2.0645    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.7401    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -1.0369    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    0.3011    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    2.1753   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    1.3601    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -2.0371   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    4.0571    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.1814   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909   -1.0504    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -4.8397    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 16  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 22  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
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 20 34  1  0  0  0  0
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 21 35  1  0  0  0  0
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 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00072

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]O[C@](C1=C(F)C([H])=C(F)C([H])=C1[H])(C([H])([H])N1N=C([H])N=C1[H])[C@]([H])(C1=NC([H])=NC([H])=C1F)C([H])([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N5O2/c17-10-1-2-11(13(18)3-10)16(26,6-24-9-21-8-23-24)12(5-25)15-14(19)4-20-7-22-15/h1-4,7-9,12,25-26H,5-6H2/t12-,16-/m0/s1

> <INCHI_KEY>
BGPPSFHHAYWTMX-LRDDRELGSA-N

> <FORMULA>
C16H14F3N5O2

> <MOLECULAR_WEIGHT>
365.3099

> <EXACT_MASS>
365.109959332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.499567010726878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-3-(2,4-difluorophenyl)-2-(5-fluoropyrimidin-4-yl)-4-(1H-1,2,4-triazol-1-yl)butane-1,3-diol

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.5422614356666675

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.02968535429541

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.621333326876627

> <JCHEM_PKA_STRONGEST_BASIC>
2.0109164242232587

> <JCHEM_POLAR_SURFACE_AREA>
96.95

> <JCHEM_REFRACTIVITY>
97.05269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-(2,4-difluorophenyl)-2-(5-fluoropyrimidin-4-yl)-4-(1,2,4-triazol-1-yl)butane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$