17754076
  -OEChem-10051720083D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.2506    2.6731    0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    0.4191    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    0.5987   -1.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.3457    0.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961   -0.3679   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.7903    1.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -0.7273    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -2.1424    0.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6976    1.4605    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.3115    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.9949   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -2.9992   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    1.7625   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.4610   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -2.1208   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.6245    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    1.1386    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -3.1156   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -3.9997   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -2.5419   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -2.2940    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -3.7358    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    2.5004   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    1.1063   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    2.2907    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842    3.2942    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    0.5130   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](N)C1=NC(C)=C(O)N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1

> <INCHI_KEY>
GYCBVEGTLQBIBF-BYPYZUCNSA-N

> <FORMULA>
C8H13N3O3

> <MOLECULAR_WEIGHT>
199.2071

> <EXACT_MASS>
199.095691297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11717858952486344

> <JCHEM_AVERAGE_POLARIZABILITY>
19.850634919103364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.0248875250371148

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.349529775295542

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1433539764218184

> <JCHEM_PKA_STRONGEST_BASIC>
7.873006338245185

> <JCHEM_POLAR_SURFACE_AREA>
101.37

> <JCHEM_REFRACTIVITY>
48.11410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$