447340
  -OEChem-10051719483D

 36 37  0     1  0  0  0  0  0999 V2000
    2.3713    3.3674   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -2.3777   -1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    0.9250    0.3011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -0.2809    1.4192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018   -2.5494    0.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    1.9877    0.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8820    1.4599   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.5754    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    2.9182   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.0771    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -0.0312   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.7554    1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -0.7754    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.5851    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -1.3293   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342   -0.0189    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -1.9332   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -1.9231   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318   -1.2780   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    2.5745    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    2.3133   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    0.8922   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.2176    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    1.1750    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    2.4028   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    3.7948   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -0.1124   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    1.3949    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    1.5668    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -1.8465   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    3.9491   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    0.4915    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -2.9134   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1701   -1.7482   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -2.2179    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -3.3619    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02096

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CO)(CCC1=CC=CC=C1)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m1/s1

> <INCHI_KEY>
ZUYUIKKHHBEVHL-GFCCVEGCSA-N

> <FORMULA>
C14H17N3O2

> <MOLECULAR_WEIGHT>
259.3037

> <EXACT_MASS>
259.132076803

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017203279711794286

> <JCHEM_AVERAGE_POLARIZABILITY>
27.655631493867958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.142310524

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.021803399020403

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.82443291748323

> <JCHEM_PKA_STRONGEST_BASIC>
3.23608786832229

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
72.54700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$