Mrv0541 02241215302D          

 14 14  0  0  0  0            999 V2000
    1.9804   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    0.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -1.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003006

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1NC(=O)C(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)

> <INCHI_KEY>
CEIZFXOZIQNICU-UHFFFAOYSA-N

> <FORMULA>
C10H15NO3

> <MOLECULAR_WEIGHT>
197.231

> <EXACT_MASS>
197.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.60632372310234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetyl-5-(butan-2-yl)-4-hydroxy-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.5687822743333341

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.049430920367062

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8067589277166642

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5461083056826469

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
52.73030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-4-hydroxy-5-(sec-butyl)-1,5-dihydropyrrol-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4046

> <NAME>
Tenuazonic acid

> <CAS>
610-88-8

> <SYNONYMS>
3-Acetyl-1,5-dihydro-4-hydroxy-5-(1-methylpropyl)-2H-pyrrol-2-one, 9CI; 3-Acetyl-5-sec-butyl-4-hydroxy-L-3-Pyrrolin-2-one; 3-Acetyl-5-sec-butyl-Pyrrole-2,4-diol; 3-Acetyl-5-sec-butyltetramic acid; L-Tenuazonic acid; Tenuazonate; Vivotoxin

> <TYPES>
Organic Compound; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound; PFAS

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