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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:06:18 UTC

Update Date

2021-09-26 23:05:54 UTC

HMDB ID

HMDB0252954

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide

Description

GSK-256066 belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position. GSK-256066 is a very strong basic compound (based on its pKa). Gsk256066 has been used in trials studying the treatment and diagnostic of SAR, Asthma, Mild Asthma, Allergic Rhinitis, and Seasonal Allergic Rhinitis, among others. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-[[3-[(dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05031415192D          

 37 40  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
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 36  4  1  0  0  0  0
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 37 20  1  0  0  0  0
 37 21  1  0  0  0  0
 37 34  2  0  0  0  0
 37 35  2  0  0  0  0
M  END

HMDB0252954
     RDKit          3D
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-...
 63 66  0  0  0  0  0  0  0  0999 V2000
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 37 63  1  0
M  END

  Mrv0541 05031415192D          

 37 40  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0252954

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(=C1)N=C1C(=CNC2=C1C=C(C=C2C)S(=O)(=O)C1=CC=CC(=C1)C(=O)N(C)C)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)

> <INCHI_KEY>
JFHROPTYMMSOLG-UHFFFAOYSA-N

> <FORMULA>
C27H26N4O5S

> <MOLECULAR_WEIGHT>
518.584

> <EXACT_MASS>
518.162390652

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.026697741718834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3-(dimethylcarbamoyl)benzenesulfonyl]-4-[(3-methoxyphenyl)imino]-8-methyl-1,4-dihydroquinoline-3-carboximidic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.232590374403234

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.176142110319415

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.997836794934206

> <JCHEM_PKA_STRONGEST_BASIC>
6.7909663946384065

> <JCHEM_POLAR_SURFACE_AREA>
132.14999999999998

> <JCHEM_REFRACTIVITY>
156.50580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-(dimethylcarbamoyl)benzenesulfonyl]-4-[(3-methoxyphenyl)imino]-8-methyl-1H-quinoline-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252954
     RDKit          3D
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-...
 63 66  0  0  0  0  0  0  0  0999 V2000
    3.7185    4.9979   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.6738   -0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    2.6016   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    2.8448   -2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.8174   -3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    0.5399   -2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.2152   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.0741   -1.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -2.0219   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -3.2732   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -3.3310   -1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -4.4031   -2.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -2.2077   -2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -4.3314    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -4.2924    1.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -3.1361    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.1350    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -4.3355    3.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -1.9485    2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -0.8022    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535    0.6694    2.5046 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5353    0.8247    4.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    1.8127    1.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.7100    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    0.2254    2.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    0.2503    2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808    0.7809    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    1.2734    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    1.8300   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    2.1961   -1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    2.0394   -1.9159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805    1.7635   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    2.6319   -3.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    1.2187    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.8399    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.0222    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    1.3073   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    5.0933   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    5.7230   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    5.2113   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    3.8584   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    2.0357   -3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -0.2615   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -5.3138   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701   -1.8142   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -5.2910   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -5.1417    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -5.1809    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -4.6219    3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -4.0751    4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.8881    3.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -0.1755    3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3528   -0.1337    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    0.7602    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2099    2.0885   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7576    2.3623   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398    0.6946   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    2.4393   -3.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    2.1122   -3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    3.7085   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    1.6109    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.0575    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.0717    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 28 34  2  0
 20 35  1  0
 35 36  2  0
  7 37  2  0
 37  3  1  0
 36  9  1  0
 36 16  1  0
 34 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 37 63  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4   36                                                            
CONECT    5    7   10                                                       
CONECT    6    8    9                                                       
CONECT    7    5   17                                                       
CONECT    8    6   18                                                       
CONECT    9    6   19                                                       
CONECT   10    5   20                                                       
CONECT   11   16   21                                                       
CONECT   12   17   20                                                       
CONECT   13   18   19                                                       
CONECT   14   21   22                                                       
CONECT   15   23   29                                                       
CONECT   16    1   11   24                                                  
CONECT   17    7   12   27                                                  
CONECT   18    8   13   30                                                  
CONECT   19    9   13   36                                                  
CONECT   20   10   12   37                                                  
CONECT   21   11   14   37                                                  
CONECT   22   14   24   25                                                  
CONECT   23   15   25   26                                                  
CONECT   24   16   22   29                                                  
CONECT   25   22   23   30                                                  
CONECT   26   23   28   32                                                  
CONECT   27   17   31   33                                                  
CONECT   28   26                                                            
CONECT   29   15   24                                                       
CONECT   30   18   25                                                       
CONECT   31    2    3   27                                                  
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   37                                                            
CONECT   35   37                                                            
CONECT   36    4   19                                                       
CONECT   37   20   21   34   35                                             
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0252954
HETATM    1  C1  UNL     1       3.719   4.998  -1.048  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.901   3.674  -0.545  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.315   2.602  -1.218  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.554   2.845  -2.345  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.964   1.817  -3.028  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.137   0.540  -2.580  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.900   0.215  -1.440  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.037  -1.074  -1.103  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.740  -2.022  -0.393  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.373  -3.273  -0.644  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.307  -3.331  -1.749  1.00  0.00           C  
HETATM   12  N2  UNL     1       4.926  -4.403  -2.053  1.00  0.00           N  
HETATM   13  O2  UNL     1       4.565  -2.208  -2.529  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.075  -4.331   0.147  1.00  0.00           C  
HETATM   15  N3  UNL     1       2.211  -4.292   1.171  1.00  0.00           N  
HETATM   16  C11 UNL     1       1.591  -3.136   1.444  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.714  -3.135   2.503  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.438  -4.335   3.325  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.075  -1.948   2.789  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.291  -0.802   2.056  1.00  0.00           C  
HETATM   21  S1  UNL     1      -0.553   0.669   2.505  1.00  0.00           S  
HETATM   22  O3  UNL     1      -0.535   0.825   4.016  1.00  0.00           O  
HETATM   23  O4  UNL     1       0.253   1.813   1.932  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.179   0.710   1.889  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.224   0.225   2.635  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.516   0.250   2.159  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.781   0.781   0.881  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.761   1.273   0.109  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.984   1.830  -1.198  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.849   2.196  -1.788  1.00  0.00           O  
HETATM   31  N4  UNL     1      -5.144   2.039  -1.916  1.00  0.00           N  
HETATM   32  C22 UNL     1      -6.480   1.764  -1.535  1.00  0.00           C  
HETATM   33  C23 UNL     1      -4.987   2.632  -3.290  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.469   1.219   0.652  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.192  -0.840   0.983  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.850  -2.022   0.675  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.472   1.307  -0.791  1.00  0.00           C  
HETATM   38  H1  UNL     1       4.108   5.093  -2.097  1.00  0.00           H  
HETATM   39  H2  UNL     1       4.220   5.723  -0.386  1.00  0.00           H  
HETATM   40  H3  UNL     1       2.621   5.211  -0.989  1.00  0.00           H  
HETATM   41  H4  UNL     1       2.450   3.858  -2.654  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.368   2.036  -3.915  1.00  0.00           H  
HETATM   43  H6  UNL     1       1.662  -0.262  -3.134  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.859  -5.314  -1.592  1.00  0.00           H  
HETATM   45  H8  UNL     1       5.470  -1.814  -2.657  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.578  -5.291  -0.066  1.00  0.00           H  
HETATM   47  H10 UNL     1       2.019  -5.142   1.751  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.042  -5.181   2.726  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.341  -4.622   3.914  1.00  0.00           H  
HETATM   50  H13 UNL     1      -0.346  -4.075   4.061  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.633  -1.888   3.623  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.987  -0.175   3.614  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.353  -0.134   2.745  1.00  0.00           H  
HETATM   54  H17 UNL     1      -5.816   0.760   0.578  1.00  0.00           H  
HETATM   55  H18 UNL     1      -7.210   2.088  -2.365  1.00  0.00           H  
HETATM   56  H19 UNL     1      -6.758   2.362  -0.626  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.740   0.695  -1.419  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.889   2.439  -3.893  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.140   2.112  -3.783  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.744   3.709  -3.210  1.00  0.00           H  
HETATM   61  H24 UNL     1      -1.664   1.611   0.037  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.339   0.058   0.413  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.066   1.072   0.093  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   43
CONECT    7    8   37   37
CONECT    8    9    9
CONECT    9   10   36
CONECT   10   11   14   14
CONECT   11   12   12   13
CONECT   12   44
CONECT   13   45
CONECT   14   15   46
CONECT   15   16   47
CONECT   16   17   17   36
CONECT   17   18   19
CONECT   18   48   49   50
CONECT   19   20   20   51
CONECT   20   21   35
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   25   25   34
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   27   28   54
CONECT   28   29   34   34
CONECT   29   30   30   31
CONECT   31   32   33
CONECT   32   55   56   57
CONECT   33   58   59   60
CONECT   34   61
CONECT   35   36   36   62
CONECT   37   63
END

HMDB0252954
     RDKit          3D
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-...
 63 66  0  0  0  0  0  0  0  0999 V2000
    3.7185    4.9979   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.6738   -0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    2.6016   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    2.8448   -2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.8174   -3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    0.5399   -2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    0.2152   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.0741   -1.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -2.0219   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -3.2732   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -3.3310   -1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -4.4031   -2.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -2.2077   -2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -4.3314    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -4.2924    1.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -3.1361    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.1350    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -4.3355    3.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -1.9485    2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -0.8022    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535    0.6694    2.5046 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5353    0.8247    4.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    1.8127    1.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.7100    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    0.2254    2.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    0.2503    2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808    0.7809    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    1.2734    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    1.8300   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    2.1961   -1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    2.0394   -1.9159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805    1.7635   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    2.6319   -3.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    1.2187    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.8399    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.0222    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    1.3073   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    5.0933   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    5.7230   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    5.2113   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    3.8584   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    2.0357   -3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -0.2615   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -5.3138   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701   -1.8142   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -5.2910   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -5.1417    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -5.1809    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -4.6219    3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -4.0751    4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.8881    3.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -0.1755    3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3528   -0.1337    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    0.7602    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2099    2.0885   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7576    2.3623   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398    0.6946   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891    2.4393   -3.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    2.1122   -3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438    3.7085   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    1.6109    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    0.0575    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.0717    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 28 34  2  0
 20 35  1  0
 35 36  2  0
  7 37  2  0
 37  3  1  0
 36  9  1  0
 36 16  1  0
 34 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 37 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-((3-((dimethylamino)Carbonyl)phenyl)sulfonyl)-8-methyl-4-((3-methyloxyphenyl)amino)-3-quinolinecarboxamide	MeSH

Chemical Formula

C₂₇H₂₆N₄O₅S

Average Molecular Weight

518.584

Monoisotopic Molecular Weight

518.162390652

IUPAC Name

6-[3-(dimethylcarbamoyl)benzenesulfonyl]-4-[(3-methoxyphenyl)imino]-8-methyl-1,4-dihydroquinoline-3-carboximidic acid

Traditional Name

6-[3-(dimethylcarbamoyl)benzenesulfonyl]-4-[(3-methoxyphenyl)imino]-8-methyl-1H-quinoline-3-carboximidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(=C1)N=C1C(=CNC2=C1C=C(C=C2C)S(=O)(=O)C1=CC=CC(=C1)C(=O)N(C)C)C(O)=N

InChI Identifier

InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)

InChI Key

JFHROPTYMMSOLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxamides

Direct Parent

Quinoline-3-carboxamides

Alternative Parents

Substituents

Quinoline-3-carboxamide
Aminoquinoline
4-aminoquinoline
Pyridine carboxylic acid or derivatives
Methoxyaniline
Benzoic acid or derivatives
Benzamide
Benzenesulfonyl group
Aminophenyl ether
Benzoyl
Aniline or substituted anilines
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Aminopyridine
Monocyclic benzene moiety
Benzenoid
Primary aromatic amine
Pyridine
Tertiary carboxylic acid amide
Sulfonyl
Sulfone
Heteroaromatic compound
Vinylogous amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary amine
Ether
Carboxylic acid derivative
Azacycle
Amine
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	2.53	ALOGPS
logP	3.23	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5	ChemAxon
pKa (Strongest Basic)	6.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	156.51 m³·mol⁻¹	ChemAxon
Polarizability	54.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.39	30932474
DeepCCS	[M-H]-	209.995	30932474
DeepCCS	[M-2H]-	243.231	30932474
DeepCCS	[M+Na]+	218.303	30932474
AllCCS	[M+H]+	222.4	32859911
AllCCS	[M+H-H2O]+	220.6	32859911
AllCCS	[M+NH4]+	224.1	32859911
AllCCS	[M+Na]+	224.6	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	216.1	32859911
AllCCS	[M+HCOO]-	216.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide	COC1=CC=CC(=C1)N=C1C(=CNC2=C1C=C(C=C2C)S(=O)(=O)C1=CC=CC(=C1)C(=O)N(C)C)C(O)=N	6324.7	Standard polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide	COC1=CC=CC(=C1)N=C1C(=CNC2=C1C=C(C=C2C)S(=O)(=O)C1=CC=CC(=C1)C(=O)N(C)C)C(O)=N	4775.8	Standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide	COC1=CC=CC(=C1)N=C1C(=CNC2=C1C=C(C=C2C)S(=O)(=O)C1=CC=CC(=C1)C(=O)N(C)C)C(O)=N	4886.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C)O[Si](C)(C)C)=C[NH]C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4493.7	Semi standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C)O[Si](C)(C)C)=C[NH]C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4283.8	Standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C)O[Si](C)(C)C)=C[NH]C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5770.2	Standard polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TMS,isomer #2	COC1=CC=CC(N=C2C(C(=N)O[Si](C)(C)C)=CN([Si](C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4707.7	Semi standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TMS,isomer #2	COC1=CC=CC(N=C2C(C(=N)O[Si](C)(C)C)=CN([Si](C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4291.4	Standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TMS,isomer #2	COC1=CC=CC(N=C2C(C(=N)O[Si](C)(C)C)=CN([Si](C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5919.8	Standard polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TMS,isomer #3	COC1=CC=CC(N=C2C(C(O)=N[Si](C)(C)C)=CN([Si](C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4540.2	Semi standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TMS,isomer #3	COC1=CC=CC(N=C2C(C(O)=N[Si](C)(C)C)=CN([Si](C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4288.3	Standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TMS,isomer #3	COC1=CC=CC(N=C2C(C(O)=N[Si](C)(C)C)=CN([Si](C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5884.1	Standard polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,3TMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C)O[Si](C)(C)C)=CN([Si](C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4490.2	Semi standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,3TMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C)O[Si](C)(C)C)=CN([Si](C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4289.2	Standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,3TMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C)O[Si](C)(C)C)=CN([Si](C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5464.7	Standard polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TBDMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4932.1	Semi standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TBDMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4685.0	Standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TBDMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5701.5	Standard polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TBDMS,isomer #2	COC1=CC=CC(N=C2C(C(=N)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5137.1	Semi standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TBDMS,isomer #2	COC1=CC=CC(N=C2C(C(=N)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4672.3	Standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TBDMS,isomer #2	COC1=CC=CC(N=C2C(C(=N)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5780.2	Standard polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TBDMS,isomer #3	COC1=CC=CC(N=C2C(C(O)=N[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4980.3	Semi standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TBDMS,isomer #3	COC1=CC=CC(N=C2C(C(O)=N[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4656.6	Standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,2TBDMS,isomer #3	COC1=CC=CC(N=C2C(C(O)=N[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5794.6	Standard polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,3TBDMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5084.0	Semi standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,3TBDMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	4862.3	Standard non polar	33892256
6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide,3TBDMS,isomer #1	COC1=CC=CC(N=C2C(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C3=C(C)C=C(S(=O)(=O)C4=CC=CC(C(=O)N(C)C)=C4)C=C23)=C1	5457.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide 10V, Positive-QTOF	splash10-014i-0000390000-d5527f675f6639ad469f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide 20V, Positive-QTOF	splash10-0uk9-0000950000-66145ff1dcda8b4d4871	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide 40V, Positive-QTOF	splash10-0udi-0011900000-9a26c5b938bb1a8815bf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide 10V, Negative-QTOF	splash10-014i-0000290000-154aec1d74ae1f32eeab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide 20V, Negative-QTOF	splash10-00xr-1000930000-a1ca0b539da20d478776	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide 40V, Negative-QTOF	splash10-0005-8930200000-299cb9fc2543d0b57815	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide 10V, Negative-QTOF	splash10-014i-0001090000-38d358b72b210123260a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide 20V, Negative-QTOF	splash10-0aor-0001940000-d84ed12754cdb0211e08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide 40V, Negative-QTOF	splash10-0pc3-0011910000-eba8f73d20b364e20387	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12137

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9827968

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide (HMDB0252954)

MOL for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

3D MOL for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

3D SDF for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

3D-SDF for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

PDB for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

3D PDB for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

SMILES for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

INCHI for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

Structure for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

3D Structure for HMDB0252954 (6-[[3-[(Dimethylamino)carbonyl]phenyl]sulfonyl]-4-[(3-methoxyphenyl)amino]-8-methyl-3-quinolinecarboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra