10044355
  -OEChem-05222008373D

 40 42  0     1  0  0  0  0  0999 V2000
   -1.2970    1.2209   -1.9612 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.4803   -2.1368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    2.0490    0.1502 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -0.4451    1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -0.4648    0.2790 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8347   -2.2263   -0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363    0.2661    1.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -3.2249    0.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.0552    0.2161 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4972   -3.6013   -0.5702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    0.1021    0.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8605    1.2616    0.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0232   -1.0532   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    0.6358    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    2.4578    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    0.7912    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    1.1615   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.5618    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    0.9425   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.6446   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    1.0449    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -2.4371   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    1.5863    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    0.4979   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -0.1535    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -4.0430    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    1.6691   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -1.4485   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224   -0.7288   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    2.1556    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    2.9296    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    3.2271    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -1.2712    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.1562    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631    2.0654   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359    1.0012    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -1.7550   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    0.5486   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -0.5895    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -4.9904    0.7365 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 33  1  0  0  0  0
  5  9  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 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 22  2  0  0  0  0
 10 26  1  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
 15 32  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 34  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DBMET00071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](C1=C(F)C=[N+]([O-])C=N1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1

> <INCHI_KEY>
KPLFPLUCFPRUHU-MGPLVRAMSA-N

> <FORMULA>
C16H14F3N5O2

> <MOLECULAR_WEIGHT>
365.3099

> <EXACT_MASS>
365.109959332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0712566252352618

> <JCHEM_AVERAGE_POLARIZABILITY>
31.748778249495828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidin-1-ium-1-olate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.5076955840000001

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.742118898474995

> <JCHEM_PKA_STRONGEST_BASIC>
2.0021994763426743

> <JCHEM_POLAR_SURFACE_AREA>
90.77

> <JCHEM_REFRACTIVITY>
97.9651

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
voriconazole N-oxide

> <JCHEM_VEBER_RULE>
0

$$$$