Mrv0541 05041405472D          

 22 23  0  0  1  0            999 V2000
   -0.5078   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    2.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    1.6816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2066   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    0.9279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9603   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    1.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -2.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -1.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    0.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    0.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    2.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  6  0  0  0
 11  8  1  0  0  0  0
  7 12  1  1  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  4  1  0  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
  7 21  1  1  0  0  0
 10 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02356

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CO)[C@@]1([H])N=C(CC2=CN=CN2)C(=O)N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,10-/m0/s1

> <INCHI_KEY>
ZUHFMWFOPOTPRB-XVKPBYJWSA-N

> <FORMULA>
C11H15N5O4

> <MOLECULAR_WEIGHT>
281.2679

> <EXACT_MASS>
281.112403993

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.254162764742897

> <JCHEM_AVERAGE_POLARIZABILITY>
26.409466557265393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-[(1H-imidazol-5-yl)methyl]-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetic acid

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.3414340043105

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.079741405940336

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2440896111511566

> <JCHEM_PKA_STRONGEST_BASIC>
8.124199030130939

> <JCHEM_POLAR_SURFACE_AREA>
144.9

> <JCHEM_REFRACTIVITY>
66.8788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02356

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01855

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Imidazolmethylene-5-Imidazolone Chromophore

$$$$