Mrv0541 05041402062D          

 27 29  0  0  1  0            999 V2000
    0.7604    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    5.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    4.4577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7312    3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    5.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    5.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    1.9507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    2.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    3.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    4.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    1.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    4.8907    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5018    3.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    3.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 13 18  1  1  0  0  0
 19  7  1  0  0  0  0
 19  9  2  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  2  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  2  0  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 26 17  1  0  0  0  0
 13 27  1  1  0  0  0
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
DB04667

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CN=CN1)C1=NC(C=C2C=CC(=O)C=C2)=C(O)N1CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,26H,6,8,18H2,(H,19,20)(H,24,25)/p-1/t13-/m0/s1

> <INCHI_KEY>
XQYFXZGKDDMSCJ-ZDUSSCGKSA-M

> <FORMULA>
C17H16N5O4

> <MOLECULAR_WEIGHT>
354.34

> <EXACT_MASS>
354.120229025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3777511670702031

> <JCHEM_AVERAGE_POLARIZABILITY>
34.805710969291255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-5-hydroxy-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1H-imidazol-1-yl}acetate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-2.1326552696778935

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.26148866082859

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5587874551801413

> <JCHEM_PKA_STRONGEST_BASIC>
7.8835327778868995

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
105.94489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CHROMOPHORE (HIS-TYR-GLY)

$$$$