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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:37 UTC

HMDB ID

HMDB0014423

Secondary Accession Numbers

HMDB14423

Metabolite Identification

Common Name

Argatroban

Description

Argatroban, also known as acova or MPQA, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. If warfarin is chosen as the long-term anticoagulant, this poses particular challenges due to the falsely elevated prothrombin time and INR caused by argatroban. Argatroban is a very strong basic compound (based on its pKa). In humans, argatroban is involved in argatroban action pathway. In 2012, it was approved by the MHRA in the UK for anticoagulation in patients with heparin-induced thrombocytopenia Type II (HIT) who require parenteral antithrombotic therapy. Argatroban is given intravenously and drug plasma concentrations reach steady state in 1–3 hours. Often these individuals require long-term anticoagulation. One solution to this problem is to measure the chromogenic factor X level. A level < 40-45% typically indicates that the INR will be therapeutic (2-3) when the argatroban is discontinued. Argatroban is metabolized in the liver and has a half-life of about 50 minutes. In 2000, argatroban was licensed by the Food and Drug Administration (FDA) for prophylaxis or treatment of thrombosis in patients with heparin-induced thrombocytopenia (HIT). It is monitored by PTT.

Structure

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

152951
  Mrv0541 02231214342D          

 35 37  0  0  1  0            999 V2000
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M  END

HMDB0014423
     RDKit          3D
Argatroban
 71 73  0  0  0  0  0  0  0  0999 V2000
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M  END

152951
  Mrv0541 02231214342D          

 35 37  0  0  1  0            999 V2000
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 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014423

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15-,17+,18-/m1/s1

> <INCHI_KEY>
KXNPVXPOPUZYGB-XYVMCAHJSA-N

> <FORMULA>
C23H36N6O5S

> <MOLECULAR_WEIGHT>
508.634

> <EXACT_MASS>
508.246788982

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
53.89817525305947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.9697100719266808

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.280986228989137

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0738177367455877

> <JCHEM_PKA_STRONGEST_BASIC>
10.910838604771872

> <JCHEM_POLAR_SURFACE_AREA>
180.21

> <JCHEM_REFRACTIVITY>
133.53619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argatroban

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014423
     RDKit          3D
Argatroban
 71 73  0  0  0  0  0  0  0  0999 V2000
    8.3604   -0.0959    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -0.1021    0.9228 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3656    0.9608    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.8971   -0.3349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.3586   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -1.4858    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -2.7063    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -2.8340   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.7090   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -0.4695   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.0034   -1.1902 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9398    1.5855   -2.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    2.0338   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    0.8652   -1.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    0.3253   -0.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4435    1.4673   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.7296   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    3.8377    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    3.3704    1.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    3.9790    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    3.4121    2.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    5.2070    0.7125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.7921   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -1.0674   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.6078   -0.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -2.6634   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562   -2.9695   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -1.8579   -1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1491   -2.5092   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -1.0072   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.6467    0.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4429   -1.2684    1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -1.0700    1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -1.0824    2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -1.4870    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811   -0.9948    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    0.0470   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    0.8354    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.1268    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333    0.9760   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.9486    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.7533   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -3.6281    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -3.8313   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -1.8452   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.5746   -2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    0.0431    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    1.7438   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    1.1733    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    3.0926   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    2.4924    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    4.6975    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    4.1424   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    3.8324    3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    2.5723    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    5.1905   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    6.1421    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -2.3288   -2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -3.5485   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -3.8964   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -3.2523   -2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -1.1985   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -2.8412   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -1.8379    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607   -3.4302   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -0.0105   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.9260    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -2.7762    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -1.8736    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -2.1449    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -1.9033   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  6 35  1  0
 35  2  1  0
 10  5  1  0
 31 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  6
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  1
 34 69  1  0
 35 70  1  0
 35 71  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 152951                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      13.243   2.137   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      13.243  -2.483   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.909  -6.333   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.243  -4.023   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.703   2.137   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.783   2.137   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      10.576  -2.483   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      13.243   0.597   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      15.953   3.624   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       6.574  -0.173   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.907  -0.173   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.241   2.137   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.908  -4.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.242  -4.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.576  -4.023   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.908  -2.483   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.242  -1.713   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.909  -0.173   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.909  -1.713   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.574  -4.793   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.909  -4.793   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.576   0.597   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.349   6.019   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.953   6.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.577   4.447   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.577   5.987   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.349   4.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.243   3.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.242  -0.173   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.679   6.794   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.243   6.757   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.909   4.447   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.908   0.597   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.909   5.987   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.241   0.597   0.000  0.00  0.00           C+0
CONECT    1    5    6    8   28                                             
CONECT    2   19                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7   15   17   19                                                  
CONECT    8    1   18                                                       
CONECT    9   25   27                                                       
CONECT   10   33   35                                                       
CONECT   11   35                                                            
CONECT   12   35                                                            
CONECT   13   14   16   20                                                  
CONECT   14   13   15                                                       
CONECT   15    7   14   21                                                  
CONECT   16   13   17                                                       
CONECT   17    7   16                                                       
CONECT   18    8   19   22                                                  
CONECT   19    2    7   18                                                  
CONECT   20   13                                                            
CONECT   21    3    4   15                                                  
CONECT   22   18   29                                                       
CONECT   23   24   27   30                                                  
CONECT   24   23   26                                                       
CONECT   25    9   26   28                                                  
CONECT   26   24   25   31                                                  
CONECT   27    9   23                                                       
CONECT   28    1   25   32                                                  
CONECT   29   22   33                                                       
CONECT   30   23                                                            
CONECT   31   26   34                                                       
CONECT   32   28   34                                                       
CONECT   33   10   29                                                       
CONECT   34   31   32                                                       
CONECT   35   10   11   12                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0014423
HETATM    1  C1  UNL     1       8.360  -0.096   0.900  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.841  -0.102   0.923  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.366   0.961   0.000  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.957   0.897  -0.335  1.00  0.00           N  
HETATM    5  C4  UNL     1       4.294  -0.359  -0.339  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.990  -1.486   0.041  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.358  -2.706   0.016  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.056  -2.834  -0.375  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.361  -1.709  -0.754  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.950  -0.470  -0.745  1.00  0.00           C  
HETATM   11  S1  UNL     1       2.130   1.003  -1.190  1.00  0.00           S  
HETATM   12  O1  UNL     1       2.940   1.586  -2.348  1.00  0.00           O  
HETATM   13  O2  UNL     1       2.270   2.034  -0.069  1.00  0.00           O  
HETATM   14  N2  UNL     1       0.545   0.865  -1.719  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.425   0.325  -0.771  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.444   1.467  -0.597  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.742   2.730  -0.071  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.767   3.838   0.107  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.742   3.370   1.052  1.00  0.00           N  
HETATM   20  C14 UNL     1      -3.830   3.979   1.346  1.00  0.00           C  
HETATM   21  N4  UNL     1      -4.701   3.412   2.290  1.00  0.00           N  
HETATM   22  N5  UNL     1      -4.129   5.207   0.713  1.00  0.00           N  
HETATM   23  C15 UNL     1      -1.164  -0.792  -1.362  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.745  -1.067  -2.598  1.00  0.00           O  
HETATM   25  N6  UNL     1      -2.180  -1.608  -0.935  1.00  0.00           N  
HETATM   26  C16 UNL     1      -2.615  -2.663  -1.933  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.056  -2.970  -1.705  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.899  -1.858  -1.193  1.00  0.00           C  
HETATM   29  C19 UNL     1      -6.149  -2.509  -0.582  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.306  -1.007  -0.120  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.940  -1.647   0.238  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.443  -1.268   1.534  1.00  0.00           C  
HETATM   33  O4  UNL     1      -1.293  -1.070   1.946  1.00  0.00           O  
HETATM   34  O5  UNL     1      -3.440  -1.082   2.545  1.00  0.00           O  
HETATM   35  C23 UNL     1       6.401  -1.487   0.493  1.00  0.00           C  
HETATM   36  H1  UNL     1       8.781  -0.995   1.374  1.00  0.00           H  
HETATM   37  H2  UNL     1       8.677   0.047  -0.147  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.664   0.835   1.443  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.500   0.127   1.952  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.933   0.976  -0.969  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.540   1.949   0.500  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.413   1.753  -0.581  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.883  -3.628   0.312  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.593  -3.831  -0.379  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.360  -1.845  -1.054  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.396   0.575  -2.686  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.056   0.043   0.161  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.854   1.744  -1.587  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.226   1.173   0.099  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.072   3.093  -0.877  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.253   2.492   0.867  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.243   4.697   0.567  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.200   4.142  -0.852  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.795   3.832   3.228  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.251   2.572   2.049  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.579   5.191  -0.235  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.935   6.142   1.120  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.404  -2.329  -2.943  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.012  -3.549  -1.657  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.197  -3.896  -1.085  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.481  -3.252  -2.716  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.265  -1.199  -2.026  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.851  -2.841  -1.368  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.652  -1.838   0.118  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.861  -3.430  -0.019  1.00  0.00           H  
HETATM   66  H31 UNL     1      -4.114  -0.011  -0.549  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.928  -0.926   0.791  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.312  -2.776   0.356  1.00  0.00           H  
HETATM   69  H34 UNL     1      -3.674  -1.874   3.144  1.00  0.00           H  
HETATM   70  H35 UNL     1       6.483  -2.145   1.382  1.00  0.00           H  
HETATM   71  H36 UNL     1       7.071  -1.903  -0.286  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   35   39
CONECT    3    4   40   41
CONECT    4    5   42
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   43
CONECT    8    9   44
CONECT    9   10   10   45
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   46
CONECT   15   16   23   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   20
CONECT   20   21   22
CONECT   21   54   55
CONECT   22   56   57
CONECT   23   24   24   25
CONECT   25   26   31
CONECT   26   27   58   59
CONECT   27   28   60   61
CONECT   28   29   30   62
CONECT   29   63   64   65
CONECT   30   31   66   67
CONECT   31   32   68
CONECT   32   33   33   34
CONECT   34   69
CONECT   35   70   71
END

HMDB0014423
     RDKit          3D
Argatroban
 71 73  0  0  0  0  0  0  0  0999 V2000
    8.3604   -0.0959    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -0.1021    0.9228 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3656    0.9608    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.8971   -0.3349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.3586   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -1.4858    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -2.7063    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -2.8340   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.7090   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -0.4695   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.0034   -1.1902 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9398    1.5855   -2.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    2.0338   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    0.8652   -1.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    0.3253   -0.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4435    1.4673   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.7296   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    3.8377    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    3.3704    1.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    3.9790    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    3.4121    2.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    5.2070    0.7125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.7921   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -1.0674   -2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.6078   -0.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -2.6634   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562   -2.9695   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -1.8579   -1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1491   -2.5092   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -1.0072   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.6467    0.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4429   -1.2684    1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -1.0700    1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -1.0824    2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -1.4870    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811   -0.9948    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    0.0470   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    0.8354    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.1268    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9333    0.9760   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    1.9486    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.7533   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -3.6281    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -3.8313   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -1.8452   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.5746   -2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    0.0431    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    1.7438   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    1.1733    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    3.0926   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    2.4924    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    4.6975    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    4.1424   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    3.8324    3.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505    2.5723    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    5.1905   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    6.1421    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -2.3288   -2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -3.5485   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -3.8964   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -3.2523   -2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -1.1985   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -2.8412   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516   -1.8379    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607   -3.4302   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -0.0105   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.9260    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -2.7762    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -1.8736    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -2.1449    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -1.9033   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  6 35  1  0
 35  2  1  0
 10  5  1  0
 31 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  6
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  1
 34 69  1  0
 35 70  1  0
 35 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Methyl-1-(N(2)-(3-methyl-1,2,3,4-tetrahydro-8-quinolinesulfonyl)-L-arginyl)-2-piperidinecarboxylic acid	HMDB
Acova	HMDB
MPQA	HMDB
Novastan	HMDB
MMTQAP	HMDB

Chemical Formula

C₂₃H₃₆N₆O₅S

Average Molecular Weight

508.634

Monoisotopic Molecular Weight

508.246788982

IUPAC Name

(2R,4R)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid

Traditional Name

argatroban

CAS Registry Number

74863-84-6

SMILES

C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2

InChI Identifier

InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15-,17+,18-/m1/s1

InChI Key

KXNPVXPOPUZYGB-XYVMCAHJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid amide
Alpha-amino acid or derivatives
Tetrahydroquinoline
N-acyl-piperidine
Piperidinecarboxylic acid
Secondary aliphatic/aromatic amine
Aralkylamine
Piperidine
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary carboxylic acid amide
Aminosulfonyl compound
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboximidamide
Secondary amine
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen 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: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014423)
Membrane (HMDB: HMDB0014423)

Source

Exogenous

Exogenous (HMDB: HMDB0014423)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Argatroban Action Pathway (PathBank: SMP0000276)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.22 g/L	Not Available
LogP	1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	0.19	ALOGPS
logP	-0.97	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	10.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.54 m³·mol⁻¹	ChemAxon
Polarizability	53.9 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	214.787	31661259
DarkChem	[M-H]-	212.931	31661259
DeepCCS	[M+H]+	210.645	30932474
DeepCCS	[M-H]-	208.25	30932474
DeepCCS	[M-2H]-	241.445	30932474
DeepCCS	[M+Na]+	216.558	30932474
AllCCS	[M+H]+	216.1	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	217.6	32859911
AllCCS	[M+Na]+	218.0	32859911
AllCCS	[M-H]-	208.1	32859911
AllCCS	[M+Na-2H]-	209.6	32859911
AllCCS	[M+HCOO]-	211.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Argatroban	C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2	5587.0	Standard polar	33892256
Argatroban	C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2	4073.3	Standard non polar	33892256
Argatroban	C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2	4600.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Argatroban,1TMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4278.7	Semi standard non polar	33892256
Argatroban,1TMS,isomer #2	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4486.0	Semi standard non polar	33892256
Argatroban,1TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4334.6	Semi standard non polar	33892256
Argatroban,1TMS,isomer #4	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4219.2	Semi standard non polar	33892256
Argatroban,2TMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4330.5	Semi standard non polar	33892256
Argatroban,2TMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4010.0	Standard non polar	33892256
Argatroban,2TMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	7399.4	Standard polar	33892256
Argatroban,2TMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4126.4	Semi standard non polar	33892256
Argatroban,2TMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4245.9	Standard non polar	33892256
Argatroban,2TMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	7311.4	Standard polar	33892256
Argatroban,2TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4196.9	Semi standard non polar	33892256
Argatroban,2TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4143.0	Standard non polar	33892256
Argatroban,2TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	7548.5	Standard polar	33892256
Argatroban,2TMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4508.1	Semi standard non polar	33892256
Argatroban,2TMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4010.4	Standard non polar	33892256
Argatroban,2TMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	7101.9	Standard polar	33892256
Argatroban,2TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4284.1	Semi standard non polar	33892256
Argatroban,2TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4253.2	Standard non polar	33892256
Argatroban,2TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	7073.9	Standard polar	33892256
Argatroban,2TMS,isomer #6	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4372.3	Semi standard non polar	33892256
Argatroban,2TMS,isomer #6	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4149.1	Standard non polar	33892256
Argatroban,2TMS,isomer #6	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	7327.3	Standard polar	33892256
Argatroban,2TMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4384.9	Semi standard non polar	33892256
Argatroban,2TMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4182.7	Standard non polar	33892256
Argatroban,2TMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	7384.9	Standard polar	33892256
Argatroban,2TMS,isomer #8	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4118.5	Semi standard non polar	33892256
Argatroban,2TMS,isomer #8	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4397.8	Standard non polar	33892256
Argatroban,2TMS,isomer #8	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	7286.9	Standard polar	33892256
Argatroban,3TMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4385.7	Semi standard non polar	33892256
Argatroban,3TMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4008.9	Standard non polar	33892256
Argatroban,3TMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	6741.7	Standard polar	33892256
Argatroban,3TMS,isomer #10	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4197.9	Semi standard non polar	33892256
Argatroban,3TMS,isomer #10	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4511.3	Standard non polar	33892256
Argatroban,3TMS,isomer #10	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	6853.9	Standard polar	33892256
Argatroban,3TMS,isomer #11	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4290.4	Semi standard non polar	33892256
Argatroban,3TMS,isomer #11	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4358.3	Standard non polar	33892256
Argatroban,3TMS,isomer #11	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	7109.6	Standard polar	33892256
Argatroban,3TMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4194.7	Semi standard non polar	33892256
Argatroban,3TMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4315.6	Standard non polar	33892256
Argatroban,3TMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	6850.0	Standard polar	33892256
Argatroban,3TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4262.1	Semi standard non polar	33892256
Argatroban,3TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4200.0	Standard non polar	33892256
Argatroban,3TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	7115.4	Standard polar	33892256
Argatroban,3TMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4270.4	Semi standard non polar	33892256
Argatroban,3TMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4194.6	Standard non polar	33892256
Argatroban,3TMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	7152.4	Standard polar	33892256
Argatroban,3TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4058.7	Semi standard non polar	33892256
Argatroban,3TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4501.3	Standard non polar	33892256
Argatroban,3TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	7118.9	Standard polar	33892256
Argatroban,3TMS,isomer #6	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4369.8	Semi standard non polar	33892256
Argatroban,3TMS,isomer #6	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4273.4	Standard non polar	33892256
Argatroban,3TMS,isomer #6	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	6387.0	Standard polar	33892256
Argatroban,3TMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4405.8	Semi standard non polar	33892256
Argatroban,3TMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4172.1	Standard non polar	33892256
Argatroban,3TMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	6709.9	Standard polar	33892256
Argatroban,3TMS,isomer #8	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4354.7	Semi standard non polar	33892256
Argatroban,3TMS,isomer #8	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4203.2	Standard non polar	33892256
Argatroban,3TMS,isomer #8	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	6638.7	Standard polar	33892256
Argatroban,3TMS,isomer #9	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4182.8	Semi standard non polar	33892256
Argatroban,3TMS,isomer #9	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4484.0	Standard non polar	33892256
Argatroban,3TMS,isomer #9	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	6829.3	Standard polar	33892256
Argatroban,4TMS,isomer #1	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4300.6	Semi standard non polar	33892256
Argatroban,4TMS,isomer #1	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4314.8	Standard non polar	33892256
Argatroban,4TMS,isomer #1	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	6013.9	Standard polar	33892256
Argatroban,4TMS,isomer #10	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4274.3	Semi standard non polar	33892256
Argatroban,4TMS,isomer #10	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4394.2	Standard non polar	33892256
Argatroban,4TMS,isomer #10	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	6179.2	Standard polar	33892256
Argatroban,4TMS,isomer #11	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4178.3	Semi standard non polar	33892256
Argatroban,4TMS,isomer #11	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4747.9	Standard non polar	33892256
Argatroban,4TMS,isomer #11	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	6630.9	Standard polar	33892256
Argatroban,4TMS,isomer #2	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4340.3	Semi standard non polar	33892256
Argatroban,4TMS,isomer #2	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4202.2	Standard non polar	33892256
Argatroban,4TMS,isomer #2	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	6340.2	Standard polar	33892256
Argatroban,4TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4290.2	Semi standard non polar	33892256
Argatroban,4TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4193.9	Standard non polar	33892256
Argatroban,4TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	6273.3	Standard polar	33892256
Argatroban,4TMS,isomer #4	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4151.3	Semi standard non polar	33892256
Argatroban,4TMS,isomer #4	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4544.6	Standard non polar	33892256
Argatroban,4TMS,isomer #4	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	6606.4	Standard polar	33892256
Argatroban,4TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4158.1	Semi standard non polar	33892256
Argatroban,4TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4600.2	Standard non polar	33892256
Argatroban,4TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	6616.2	Standard polar	33892256
Argatroban,4TMS,isomer #6	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4233.2	Semi standard non polar	33892256
Argatroban,4TMS,isomer #6	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4396.0	Standard non polar	33892256
Argatroban,4TMS,isomer #6	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	6877.7	Standard polar	33892256
Argatroban,4TMS,isomer #7	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4213.3	Semi standard non polar	33892256
Argatroban,4TMS,isomer #7	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4517.3	Standard non polar	33892256
Argatroban,4TMS,isomer #7	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	5911.4	Standard polar	33892256
Argatroban,4TMS,isomer #8	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4295.2	Semi standard non polar	33892256
Argatroban,4TMS,isomer #8	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4546.9	Standard non polar	33892256
Argatroban,4TMS,isomer #8	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	6103.7	Standard polar	33892256
Argatroban,4TMS,isomer #9	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4305.8	Semi standard non polar	33892256
Argatroban,4TMS,isomer #9	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4389.1	Standard non polar	33892256
Argatroban,4TMS,isomer #9	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	6282.1	Standard polar	33892256
Argatroban,5TMS,isomer #1	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4196.3	Semi standard non polar	33892256
Argatroban,5TMS,isomer #1	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4553.8	Standard non polar	33892256
Argatroban,5TMS,isomer #1	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	5540.4	Standard polar	33892256
Argatroban,5TMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4264.5	Semi standard non polar	33892256
Argatroban,5TMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4604.5	Standard non polar	33892256
Argatroban,5TMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	5746.7	Standard polar	33892256
Argatroban,5TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4284.5	Semi standard non polar	33892256
Argatroban,5TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	4416.5	Standard non polar	33892256
Argatroban,5TMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1	5924.3	Standard polar	33892256
Argatroban,5TMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4262.7	Semi standard non polar	33892256
Argatroban,5TMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	4375.8	Standard non polar	33892256
Argatroban,5TMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C)C1	5807.7	Standard polar	33892256
Argatroban,5TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4157.7	Semi standard non polar	33892256
Argatroban,5TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	4816.5	Standard non polar	33892256
Argatroban,5TMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C)C1	6400.3	Standard polar	33892256
Argatroban,5TMS,isomer #6	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4194.0	Semi standard non polar	33892256
Argatroban,5TMS,isomer #6	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4737.8	Standard non polar	33892256
Argatroban,5TMS,isomer #6	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	5452.8	Standard polar	33892256
Argatroban,5TMS,isomer #7	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4224.0	Semi standard non polar	33892256
Argatroban,5TMS,isomer #7	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4797.7	Standard non polar	33892256
Argatroban,5TMS,isomer #7	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	5691.5	Standard polar	33892256
Argatroban,5TMS,isomer #8	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4284.6	Semi standard non polar	33892256
Argatroban,5TMS,isomer #8	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	4592.8	Standard non polar	33892256
Argatroban,5TMS,isomer #8	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C)C1	5857.4	Standard polar	33892256
Argatroban,1TBDMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	4503.0	Semi standard non polar	33892256
Argatroban,1TBDMS,isomer #2	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4685.7	Semi standard non polar	33892256
Argatroban,1TBDMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	4527.6	Semi standard non polar	33892256
Argatroban,1TBDMS,isomer #4	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4468.8	Semi standard non polar	33892256
Argatroban,2TBDMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	4729.5	Semi standard non polar	33892256
Argatroban,2TBDMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	4471.0	Standard non polar	33892256
Argatroban,2TBDMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	7299.2	Standard polar	33892256
Argatroban,2TBDMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4555.5	Semi standard non polar	33892256
Argatroban,2TBDMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4717.2	Standard non polar	33892256
Argatroban,2TBDMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	7298.2	Standard polar	33892256
Argatroban,2TBDMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	4615.1	Semi standard non polar	33892256
Argatroban,2TBDMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	4625.2	Standard non polar	33892256
Argatroban,2TBDMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	7488.2	Standard polar	33892256
Argatroban,2TBDMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4904.0	Semi standard non polar	33892256
Argatroban,2TBDMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4472.8	Standard non polar	33892256
Argatroban,2TBDMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	6865.0	Standard polar	33892256
Argatroban,2TBDMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4696.7	Semi standard non polar	33892256
Argatroban,2TBDMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4712.2	Standard non polar	33892256
Argatroban,2TBDMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	7033.2	Standard polar	33892256
Argatroban,2TBDMS,isomer #6	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	4765.3	Semi standard non polar	33892256
Argatroban,2TBDMS,isomer #6	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	4625.1	Standard non polar	33892256
Argatroban,2TBDMS,isomer #6	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	7243.9	Standard polar	33892256
Argatroban,2TBDMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4778.7	Semi standard non polar	33892256
Argatroban,2TBDMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4616.7	Standard non polar	33892256
Argatroban,2TBDMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	7268.0	Standard polar	33892256
Argatroban,2TBDMS,isomer #8	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4586.7	Semi standard non polar	33892256
Argatroban,2TBDMS,isomer #8	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4853.9	Standard non polar	33892256
Argatroban,2TBDMS,isomer #8	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	7274.7	Standard polar	33892256
Argatroban,3TBDMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	4942.1	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	4661.4	Standard non polar	33892256
Argatroban,3TBDMS,isomer #1	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	6501.8	Standard polar	33892256
Argatroban,3TBDMS,isomer #10	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4805.3	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #10	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	5226.0	Standard non polar	33892256
Argatroban,3TBDMS,isomer #10	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	6799.8	Standard polar	33892256
Argatroban,3TBDMS,isomer #11	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	4876.6	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #11	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	5022.8	Standard non polar	33892256
Argatroban,3TBDMS,isomer #11	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	6998.4	Standard polar	33892256
Argatroban,3TBDMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4748.7	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	5009.5	Standard non polar	33892256
Argatroban,3TBDMS,isomer #2	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	6783.1	Standard polar	33892256
Argatroban,3TBDMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	4819.0	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	4899.9	Standard non polar	33892256
Argatroban,3TBDMS,isomer #3	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	7006.5	Standard polar	33892256
Argatroban,3TBDMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	4814.5	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	4826.3	Standard non polar	33892256
Argatroban,3TBDMS,isomer #4	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O[Si](C)(C)C(C)(C)C)C1	7027.8	Standard polar	33892256
Argatroban,3TBDMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4671.9	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	5205.6	Standard non polar	33892256
Argatroban,3TBDMS,isomer #5	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	7052.1	Standard polar	33892256
Argatroban,3TBDMS,isomer #6	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4921.2	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #6	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4970.8	Standard non polar	33892256
Argatroban,3TBDMS,isomer #6	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	6217.2	Standard polar	33892256
Argatroban,3TBDMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	4965.0	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	4885.3	Standard non polar	33892256
Argatroban,3TBDMS,isomer #7	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N([C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)[Si](C)(C)C(C)(C)C)C1	6504.5	Standard polar	33892256
Argatroban,3TBDMS,isomer #8	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4926.3	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #8	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	4836.0	Standard non polar	33892256
Argatroban,3TBDMS,isomer #8	C[C@H]1CNC2=C(C=CC=C2S(=O)(=O)N[C@@H](CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1	6425.9	Standard polar	33892256
Argatroban,3TBDMS,isomer #9	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	4825.1	Semi standard non polar	33892256
Argatroban,3TBDMS,isomer #9	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	5131.9	Standard non polar	33892256
Argatroban,3TBDMS,isomer #9	C[C@@H]1CCN(C(=O)[C@H](CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NS(=O)(=O)C2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C[C@H](C)C3)[C@@H](C(=O)O)C1	6765.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Argatroban GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-5209300000-956962e57f43e3e4e4a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argatroban GC-MS (1 TMS) - 70eV, Positive	splash10-052r-9510760000-197de76826be9e3dd762	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argatroban GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argatroban GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argatroban GC-MS ("Argatroban,1TMS,#4" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Argatroban 10V, Positive-QTOF	splash10-0bt9-2573970000-baade2ee1c380d57a621	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 20V, Positive-QTOF	splash10-03dj-9862710000-ac9d9ba59d694b01326f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 40V, Positive-QTOF	splash10-03fs-9820000000-96372d9e4e3145e42b3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 10V, Negative-QTOF	splash10-0aor-1010930000-0652dd60ae8808bd6b64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 20V, Negative-QTOF	splash10-0ck9-5331900000-7ad53b977b846f9e99c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 40V, Negative-QTOF	splash10-002f-9330000000-9cce519af387edb90e6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 10V, Negative-QTOF	splash10-07bb-0004950000-3b898b06614ee9faf869	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 20V, Negative-QTOF	splash10-0002-0206900000-35ed00b592af77c79857	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 40V, Negative-QTOF	splash10-004l-2691100000-b83def2efe4f5d446a87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 10V, Positive-QTOF	splash10-0btc-0310950000-c2dc4f807846f6832f15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 20V, Positive-QTOF	splash10-06r2-1411910000-3fce7fb055187e1b762a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argatroban 40V, Positive-QTOF	splash10-01pk-5930000000-e17eb44d03eed6aceea4	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Argatroban Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00278	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00278	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00278

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

134807

KEGG Compound ID

C04931

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Argatroban

METLIN ID

Not Available

PubChem Compound

152951

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

Di Nisio M, Middeldorp S, Buller HR: Direct thrombin inhibitors. N Engl J Med. 2005 Sep 8;353(10):1028-40. [PubMed:16148288 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 3A5

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Argatroban (HMDB0014423)

MOL for HMDB0014423 (Argatroban)

3D MOL for HMDB0014423 (Argatroban)

3D SDF for HMDB0014423 (Argatroban)

3D-SDF for HMDB0014423 (Argatroban)

PDB for HMDB0014423 (Argatroban)

3D PDB for HMDB0014423 (Argatroban)

SMILES for HMDB0014423 (Argatroban)

INCHI for HMDB0014423 (Argatroban)

Structure for HMDB0014423 (Argatroban)

3D Structure for HMDB0014423 (Argatroban)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References