Mrv0541 02241212512D          

  7  7  0  0  0  0            999 V2000
    0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3770

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1,5H

> <INCHI_KEY>
KGPQKNJSZNXOPV-UHFFFAOYSA-N

> <FORMULA>
C4H2O3

> <MOLECULAR_WEIGHT>
98.0569

> <EXACT_MASS>
98.00039393

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.085928311089098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxycyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.2826188920000001

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3164639937134135

> <JCHEM_PKA_STRONGEST_BASIC>
-4.965438649149751

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
22.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moniliformin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3770

> <NAME>
Moniliformin

> <CAS>
71376-34-6

> <SYNONYMS>
1-Hydroxy-cyclobut-1-ene-3,4-dione; 3-Hydroxy-3-cyclobutene-1,2-dione; 3-Hydroxy-3-cyclobutenedione; Hydroxycyclobutenedione; Semisquaric acid

> <TYPES>
Organic Compound; Carbamate; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

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