Mrv0541 02241220292D          

 28 30  0  0  0  0            999 V2000
    3.5720   -0.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -1.5026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8569   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -2.7400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 28  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB000488

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1

> <INCHI_KEY>
RWQKHEORZBHNRI-BMIGLBTASA-N

> <FORMULA>
C20H18ClNO6

> <MOLECULAR_WEIGHT>
403.813

> <EXACT_MASS>
403.08226502

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12124291419772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
4.611055944

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.945288735184751

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1733449085037986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0440110847627158

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
101.76999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ochratoxin A

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000488

> <GENERIC_NAME>
Ochratoxin A

$$$$