Mrv0541 05041402052D          

 21 22  0  0  0  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
   -2.9341   -0.7611    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
   -1.3693    0.6910    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
   -3.6603    1.7529    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
   -3.7546   -0.6749    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
   -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  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  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 21  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03998

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O4/c14-6-11-15-10(13(20)16(11)7-12(18)19)5-8-1-3-9(17)4-2-8/h1-5,17H,6-7,14H2,(H,18,19)/b10-5-

> <INCHI_KEY>
IZZXWFHPOZIXIE-YHYXMXQVSA-N

> <FORMULA>
C13H13N3O4

> <MOLECULAR_WEIGHT>
275.26

> <EXACT_MASS>
275.090605919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14582922553296726

> <JCHEM_AVERAGE_POLARIZABILITY>
27.50331368912058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.769769953121877

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.243643443761105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3058831004604627

> <JCHEM_PKA_STRONGEST_BASIC>
7.787137629076866

> <JCHEM_POLAR_SURFACE_AREA>
116.22

> <JCHEM_REFRACTIVITY>
71.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03998

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

$$$$