FR2
  Mrv0541 02231215572D          

 20 21  0  0  0  0            999 V2000
   -1.8298    0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -1.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -0.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    0.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    0.3478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3616    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    0.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02096

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02096

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01483

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR221647

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

$$$$