Mrv1718010261720112D          

 39 41  0  0  1  0            999 V2000
    3.8781   -0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7676    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.6402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    2.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    3.4981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    2.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    0.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -2.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -1.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -1.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8946    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    1.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00072

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET00072

> <NAME>
4-Hydroxyvoriconazole

$$$$