Mrv1718010261720022D          

 35 37  0  0  1  0            999 V2000
    3.4656   -0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -3.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -3.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -4.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853   -1.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -2.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -1.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012   -1.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245   -2.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -3.7311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1534   -4.4847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739   -4.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685   -3.8173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8480   -3.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -5.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -6.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -6.8320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -5.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -4.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01592

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1N=C(N([H])C1=O)C([H])([H])N1C([H])([H])C([H])([H])O[C@]([H])(O)[C@]1([H])C1=C([H])C([H])=C(F)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H15FN4O3/c14-9-3-1-8(2-4-9)11-12(19)21-6-5-18(11)7-10-15-13(20)17-16-10/h1-4,11-12,19H,5-7H2,(H2,15,16,17,20)/t11-,12-/m0/s1

> <INCHI_KEY>
CDZWBDBZNZTSAL-RYUDHWBXSA-N

> <FORMULA>
C13H15FN4O3

> <MOLECULAR_WEIGHT>
294.286

> <EXACT_MASS>
294.112818522

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.46457532034571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2S,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.6758578019999999

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.741887414651389

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5897240684252525

> <JCHEM_PKA_STRONGEST_BASIC>
3.5651434886699165

> <JCHEM_POLAR_SURFACE_AREA>
86.19000000000001

> <JCHEM_REFRACTIVITY>
71.19820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01592

> <NAME>
5-{[(2S,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one

$$$$