Mrv0541 05041403092D          

 26 27  0  0  1  0            999 V2000
   -0.1431   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.7611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -1.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -1.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    1.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 10 16  1  6  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 24 15  2  0  0  0  0
 25  5  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04686

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C1\N=C(N(CC(O)=O)C1=O)[C@@]([H])(N)CC(O)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O6/c16-10(6-12(20)21)14-17-11(15(24)18(14)7-13(22)23)5-8-1-3-9(19)4-2-8/h1-5,10,19H,6-7,16H2,(H,20,21)(H,22,23)/b11-5-/t10-/m0/s1

> <INCHI_KEY>
PGTRRWBPGBMHIF-QIMWGGGBSA-N

> <FORMULA>
C15H15N3O6

> <MOLECULAR_WEIGHT>
333.2961

> <EXACT_MASS>
333.096085227

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.071814652260473

> <JCHEM_AVERAGE_POLARIZABILITY>
32.09335767618488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-2-yl]propanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-3.0969055480977987

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.589519920833594

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9093862403002086

> <JCHEM_PKA_STRONGEST_BASIC>
8.144768266016266

> <JCHEM_POLAR_SURFACE_AREA>
153.51999999999998

> <JCHEM_REFRACTIVITY>
81.9591

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04686

> <DRUG_GROUPS>
experimental

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

$$$$