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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 20:43:30 UTC

Update Date

2022-09-22 18:34:51 UTC

HMDB ID

HMDB0341368

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ONO-8711

Description

ONO-8711 belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on ONO-8711.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092223212D          

 35 37  0  0  1  0            999 V2000
   -1.3328    2.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    4.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    4.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6183    0.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0962   -0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -1.8166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -2.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -3.4666    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.9916    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END


  Mrv1652309092223212D          

 35 37  0  0  1  0            999 V2000
   -1.3328    2.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    4.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    4.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6183    0.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0962   -0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -1.8166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -2.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -3.4666    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.9916    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341368

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(/[H])[C@@]1([H])C2([H])CCC([H])(CC2)[C@]1([H])CNS(=O)(=O)C1=CC=C(Cl)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1

> <INCHI_KEY>
VVEXPDRCGCQELD-CFDZEDGGSA-N

> <FORMULA>
C22H30ClNO4S

> <MOLECULAR_WEIGHT>
440.0

> <EXACT_MASS>
439.1584073

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.62760443860666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-6-[(2R,3S)-3-[(4-chloro-2-methylbenzenesulfonamido)methyl]bicyclo[2.2.2]octan-2-yl]hex-5-enoic acid

> <JCHEM_LOGP>
4.972713275000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.835930095162466

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.601307859749389

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
116.33419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-6-[(2R,3S)-3-[(4-chloro-2-methylbenzenesulfonamido)methyl]bicyclo[2.2.2]octan-2-yl]hex-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0      -2.488   4.309   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -1.154   3.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.180   4.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.180   5.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.513   6.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.513   8.159   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.847   8.929   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.180   8.929   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.154   1.999   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -2.488   1.229   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       0.180   1.229   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -1.154   0.459   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       1.513   1.999   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       1.513   3.539   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       2.847   1.229   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.847  -0.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.513  -1.081   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       1.513  -2.621   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       1.770  -0.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.770   0.972   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.180  -0.311   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       0.180  -1.851   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -1.154  -1.081   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.154  -2.621   0.000  0.00  0.00           N+0
HETATM   25  S   UNK     0      -2.488  -3.391   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      -3.258  -2.057   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.718  -4.725   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.822  -4.161   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.822  -5.701   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.155  -6.471   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.489  -5.701   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      -7.823  -6.471   0.000  0.00  0.00          Cl+0
HETATM   33  C   UNK     0      -6.489  -4.161   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.155  -3.391   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.155  -1.851   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   21                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   21                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13                                                       
CONECT   21   17   11   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-((2S,3S)-3-(4-Chloro-2-methylphenysulfonylaminomethyl)-bicyclo(2.2.2)octan-2-yl)-5Z-hexenoic acid	MeSH

Chemical Formula

C₂₂H₃₀ClNO₄S

Average Molecular Weight

440.0

Monoisotopic Molecular Weight

439.1584073

IUPAC Name

(5Z)-6-[(2R,3S)-3-[(4-chloro-2-methylbenzenesulfonamido)methyl]bicyclo[2.2.2]octan-2-yl]hex-5-enoic acid

Traditional Name

(5Z)-6-[(2R,3S)-3-[(4-chloro-2-methylbenzenesulfonamido)methyl]bicyclo[2.2.2]octan-2-yl]hex-5-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC(O)=O)=C(/[H])[C@@]1([H])C2([H])CCC([H])(CC2)[C@]1([H])CNS(=O)(=O)C1=CC=C(Cl)C=C1C

InChI Identifier

InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1

InChI Key

VVEXPDRCGCQELD-CFDZEDGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Medium-chain fatty acid
Chlorobenzene
Halobenzene
Halogenated fatty acid
Toluene
Fatty acyl
Unsaturated fatty acid
Fatty acid
Organosulfonic acid amide
Aryl chloride
Aryl halide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.97	ChemAxon
pKa (Strongest Acidic)	4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.33 m³·mol⁻¹	ChemAxon
Polarizability	46.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8000254

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9824507

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for ONO-8711 (HMDB0341368)

MOL for HMDB0341368 (ONO-8711)

3D MOL for HMDB0341368 (ONO-8711)

3D SDF for HMDB0341368 (ONO-8711)

3D-SDF for HMDB0341368 (ONO-8711)

PDB for HMDB0341368 (ONO-8711)

3D PDB for HMDB0341368 (ONO-8711)

SMILES for HMDB0341368 (ONO-8711)

INCHI for HMDB0341368 (ONO-8711)

Structure for HMDB0341368 (ONO-8711)

3D Structure for HMDB0341368 (ONO-8711)

Predicted Kovats Retention Indices