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Showing metabocard for Argatroban (HMDB0014423)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:37 UTC
HMDB IDHMDB0014423
Secondary Accession Numbers
  • HMDB14423
Metabolite Identification
Common NameArgatroban
DescriptionArgatroban, 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
Data?1582753177
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014423 (Argatroban)

152951
  Mrv0541 02231214342D          

 35 37  0  0  1  0            999 V2000
    7.0944    1.1449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0014423 (Argatroban)

HMDB0014423
     RDKit          3D
Argatroban
 71 73  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for HMDB0014423 (Argatroban)

152951
  Mrv0541 02231214342D          

 35 37  0  0  1  0            999 V2000
    7.0944    1.1449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  1  0  0  0
 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

$$$$
Download

3D-SDF for HMDB0014423 (Argatroban)

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
Download

PDB for HMDB0014423 (Argatroban)

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
Download

3D PDB for HMDB0014423 (Argatroban)

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
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SMILES for HMDB0014423 (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
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INCHI for HMDB0014423 (Argatroban)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methyl-1-(N(2)-(3-methyl-1,2,3,4-tetrahydro-8-quinolinesulfonyl)-L-arginyl)-2-piperidinecarboxylic acidHMDB
AcovaHMDB
MPQAHMDB
NovastanHMDB
MMTQAPHMDB
Chemical FormulaC23H36N6O5S
Average Molecular Weight508.634
Monoisotopic Molecular Weight508.246788982
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 Nameargatroban
CAS Registry Number74863-84-6
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 KeyKXNPVXPOPUZYGB-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.22 g/LNot Available
LogP1Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP0.19ALOGPS
logP-0.97ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)10.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area180.21 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity133.54 m³·mol⁻¹ChemAxon
Polarizability53.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+214.78731661259
DarkChem[M-H]-212.93131661259
DeepCCS[M+H]+210.64530932474
DeepCCS[M-H]-208.2530932474
DeepCCS[M-2H]-241.44530932474
DeepCCS[M+Na]+216.55830932474
AllCCS[M+H]+216.132859911
AllCCS[M+H-H2O]+214.532859911
AllCCS[M+NH4]+217.632859911
AllCCS[M+Na]+218.032859911
AllCCS[M-H]-208.132859911
AllCCS[M+Na-2H]-209.632859911
AllCCS[M+HCOO]-211.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ArgatrobanC[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)C25587.0Standard polar33892256
ArgatrobanC[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)C24073.3Standard non polar33892256
ArgatrobanC[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)C24600.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Argatroban,1TMS,isomer #1C[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)C14278.7Semi standard non polar33892256
Argatroban,1TMS,isomer #2C[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)C14486.0Semi standard non polar33892256
Argatroban,1TMS,isomer #3C[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)C14334.6Semi standard non polar33892256
Argatroban,1TMS,isomer #4C[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)C14219.2Semi standard non polar33892256
Argatroban,2TMS,isomer #1C[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)C14330.5Semi standard non polar33892256
Argatroban,2TMS,isomer #1C[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)C14010.0Standard non polar33892256
Argatroban,2TMS,isomer #1C[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)C17399.4Standard polar33892256
Argatroban,2TMS,isomer #2C[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)C14126.4Semi standard non polar33892256
Argatroban,2TMS,isomer #2C[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)C14245.9Standard non polar33892256
Argatroban,2TMS,isomer #2C[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)C17311.4Standard polar33892256
Argatroban,2TMS,isomer #3C[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)C14196.9Semi standard non polar33892256
Argatroban,2TMS,isomer #3C[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)C14143.0Standard non polar33892256
Argatroban,2TMS,isomer #3C[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)C17548.5Standard polar33892256
Argatroban,2TMS,isomer #4C[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)C14508.1Semi standard non polar33892256
Argatroban,2TMS,isomer #4C[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)C14010.4Standard non polar33892256
Argatroban,2TMS,isomer #4C[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)C17101.9Standard polar33892256
Argatroban,2TMS,isomer #5C[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)C14284.1Semi standard non polar33892256
Argatroban,2TMS,isomer #5C[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)C14253.2Standard non polar33892256
Argatroban,2TMS,isomer #5C[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)C17073.9Standard polar33892256
Argatroban,2TMS,isomer #6C[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)C14372.3Semi standard non polar33892256
Argatroban,2TMS,isomer #6C[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)C14149.1Standard non polar33892256
Argatroban,2TMS,isomer #6C[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)C17327.3Standard polar33892256
Argatroban,2TMS,isomer #7C[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)C14384.9Semi standard non polar33892256
Argatroban,2TMS,isomer #7C[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)C14182.7Standard non polar33892256
Argatroban,2TMS,isomer #7C[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)C17384.9Standard polar33892256
Argatroban,2TMS,isomer #8C[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)C14118.5Semi standard non polar33892256
Argatroban,2TMS,isomer #8C[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)C14397.8Standard non polar33892256
Argatroban,2TMS,isomer #8C[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)C17286.9Standard polar33892256
Argatroban,3TMS,isomer #1C[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)C14385.7Semi standard non polar33892256
Argatroban,3TMS,isomer #1C[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)C14008.9Standard non polar33892256
Argatroban,3TMS,isomer #1C[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)C16741.7Standard polar33892256
Argatroban,3TMS,isomer #10C[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)C14197.9Semi standard non polar33892256
Argatroban,3TMS,isomer #10C[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)C14511.3Standard non polar33892256
Argatroban,3TMS,isomer #10C[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)C16853.9Standard polar33892256
Argatroban,3TMS,isomer #11C[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)C14290.4Semi standard non polar33892256
Argatroban,3TMS,isomer #11C[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)C14358.3Standard non polar33892256
Argatroban,3TMS,isomer #11C[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)C17109.6Standard polar33892256
Argatroban,3TMS,isomer #2C[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)C14194.7Semi standard non polar33892256
Argatroban,3TMS,isomer #2C[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)C14315.6Standard non polar33892256
Argatroban,3TMS,isomer #2C[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)C16850.0Standard polar33892256
Argatroban,3TMS,isomer #3C[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)C14262.1Semi standard non polar33892256
Argatroban,3TMS,isomer #3C[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)C14200.0Standard non polar33892256
Argatroban,3TMS,isomer #3C[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)C17115.4Standard polar33892256
Argatroban,3TMS,isomer #4C[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)C14270.4Semi standard non polar33892256
Argatroban,3TMS,isomer #4C[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)C14194.6Standard non polar33892256
Argatroban,3TMS,isomer #4C[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)C17152.4Standard polar33892256
Argatroban,3TMS,isomer #5C[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)C14058.7Semi standard non polar33892256
Argatroban,3TMS,isomer #5C[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)C14501.3Standard non polar33892256
Argatroban,3TMS,isomer #5C[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)C17118.9Standard polar33892256
Argatroban,3TMS,isomer #6C[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)C14369.8Semi standard non polar33892256
Argatroban,3TMS,isomer #6C[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)C14273.4Standard non polar33892256
Argatroban,3TMS,isomer #6C[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)C16387.0Standard polar33892256
Argatroban,3TMS,isomer #7C[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)C14405.8Semi standard non polar33892256
Argatroban,3TMS,isomer #7C[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)C14172.1Standard non polar33892256
Argatroban,3TMS,isomer #7C[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)C16709.9Standard polar33892256
Argatroban,3TMS,isomer #8C[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)C14354.7Semi standard non polar33892256
Argatroban,3TMS,isomer #8C[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)C14203.2Standard non polar33892256
Argatroban,3TMS,isomer #8C[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)C16638.7Standard polar33892256
Argatroban,3TMS,isomer #9C[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)C14182.8Semi standard non polar33892256
Argatroban,3TMS,isomer #9C[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)C14484.0Standard non polar33892256
Argatroban,3TMS,isomer #9C[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)C16829.3Standard polar33892256
Argatroban,4TMS,isomer #1C[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)C14300.6Semi standard non polar33892256
Argatroban,4TMS,isomer #1C[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)C14314.8Standard non polar33892256
Argatroban,4TMS,isomer #1C[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)C16013.9Standard polar33892256
Argatroban,4TMS,isomer #10C[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)C14274.3Semi standard non polar33892256
Argatroban,4TMS,isomer #10C[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)C14394.2Standard non polar33892256
Argatroban,4TMS,isomer #10C[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)C16179.2Standard polar33892256
Argatroban,4TMS,isomer #11C[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)C14178.3Semi standard non polar33892256
Argatroban,4TMS,isomer #11C[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)C14747.9Standard non polar33892256
Argatroban,4TMS,isomer #11C[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)C16630.9Standard polar33892256
Argatroban,4TMS,isomer #2C[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)C14340.3Semi standard non polar33892256
Argatroban,4TMS,isomer #2C[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)C14202.2Standard non polar33892256
Argatroban,4TMS,isomer #2C[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)C16340.2Standard polar33892256
Argatroban,4TMS,isomer #3C[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)C14290.2Semi standard non polar33892256
Argatroban,4TMS,isomer #3C[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)C14193.9Standard non polar33892256
Argatroban,4TMS,isomer #3C[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)C16273.3Standard polar33892256
Argatroban,4TMS,isomer #4C[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)C14151.3Semi standard non polar33892256
Argatroban,4TMS,isomer #4C[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)C14544.6Standard non polar33892256
Argatroban,4TMS,isomer #4C[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)C16606.4Standard polar33892256
Argatroban,4TMS,isomer #5C[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)C14158.1Semi standard non polar33892256
Argatroban,4TMS,isomer #5C[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)C14600.2Standard non polar33892256
Argatroban,4TMS,isomer #5C[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)C16616.2Standard polar33892256
Argatroban,4TMS,isomer #6C[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)C14233.2Semi standard non polar33892256
Argatroban,4TMS,isomer #6C[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)C14396.0Standard non polar33892256
Argatroban,4TMS,isomer #6C[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)C16877.7Standard polar33892256
Argatroban,4TMS,isomer #7C[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)C14213.3Semi standard non polar33892256
Argatroban,4TMS,isomer #7C[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)C14517.3Standard non polar33892256
Argatroban,4TMS,isomer #7C[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)C15911.4Standard polar33892256
Argatroban,4TMS,isomer #8C[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)C14295.2Semi standard non polar33892256
Argatroban,4TMS,isomer #8C[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)C14546.9Standard non polar33892256
Argatroban,4TMS,isomer #8C[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)C16103.7Standard polar33892256
Argatroban,4TMS,isomer #9C[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)C14305.8Semi standard non polar33892256
Argatroban,4TMS,isomer #9C[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)C14389.1Standard non polar33892256
Argatroban,4TMS,isomer #9C[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)C16282.1Standard polar33892256
Argatroban,5TMS,isomer #1C[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)C14196.3Semi standard non polar33892256
Argatroban,5TMS,isomer #1C[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)C14553.8Standard non polar33892256
Argatroban,5TMS,isomer #1C[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)C15540.4Standard polar33892256
Argatroban,5TMS,isomer #2C[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)C14264.5Semi standard non polar33892256
Argatroban,5TMS,isomer #2C[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)C14604.5Standard non polar33892256
Argatroban,5TMS,isomer #2C[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)C15746.7Standard polar33892256
Argatroban,5TMS,isomer #3C[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)C14284.5Semi standard non polar33892256
Argatroban,5TMS,isomer #3C[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)C14416.5Standard non polar33892256
Argatroban,5TMS,isomer #3C[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)C15924.3Standard polar33892256
Argatroban,5TMS,isomer #4C[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)C14262.7Semi standard non polar33892256
Argatroban,5TMS,isomer #4C[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)C14375.8Standard non polar33892256
Argatroban,5TMS,isomer #4C[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)C15807.7Standard polar33892256
Argatroban,5TMS,isomer #5C[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)C14157.7Semi standard non polar33892256
Argatroban,5TMS,isomer #5C[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)C14816.5Standard non polar33892256
Argatroban,5TMS,isomer #5C[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)C16400.3Standard polar33892256
Argatroban,5TMS,isomer #6C[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)C14194.0Semi standard non polar33892256
Argatroban,5TMS,isomer #6C[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)C14737.8Standard non polar33892256
Argatroban,5TMS,isomer #6C[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)C15452.8Standard polar33892256
Argatroban,5TMS,isomer #7C[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)C14224.0Semi standard non polar33892256
Argatroban,5TMS,isomer #7C[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)C14797.7Standard non polar33892256
Argatroban,5TMS,isomer #7C[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)C15691.5Standard polar33892256
Argatroban,5TMS,isomer #8C[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)C14284.6Semi standard non polar33892256
Argatroban,5TMS,isomer #8C[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)C14592.8Standard non polar33892256
Argatroban,5TMS,isomer #8C[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)C15857.4Standard polar33892256
Argatroban,1TBDMS,isomer #1C[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)C14503.0Semi standard non polar33892256
Argatroban,1TBDMS,isomer #2C[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)C14685.7Semi standard non polar33892256
Argatroban,1TBDMS,isomer #3C[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)C14527.6Semi standard non polar33892256
Argatroban,1TBDMS,isomer #4C[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)C14468.8Semi standard non polar33892256
Argatroban,2TBDMS,isomer #1C[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)C14729.5Semi standard non polar33892256
Argatroban,2TBDMS,isomer #1C[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)C14471.0Standard non polar33892256
Argatroban,2TBDMS,isomer #1C[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)C17299.2Standard polar33892256
Argatroban,2TBDMS,isomer #2C[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)C14555.5Semi standard non polar33892256
Argatroban,2TBDMS,isomer #2C[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)C14717.2Standard non polar33892256
Argatroban,2TBDMS,isomer #2C[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)C17298.2Standard polar33892256
Argatroban,2TBDMS,isomer #3C[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)C14615.1Semi standard non polar33892256
Argatroban,2TBDMS,isomer #3C[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)C14625.2Standard non polar33892256
Argatroban,2TBDMS,isomer #3C[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)C17488.2Standard polar33892256
Argatroban,2TBDMS,isomer #4C[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)C14904.0Semi standard non polar33892256
Argatroban,2TBDMS,isomer #4C[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)C14472.8Standard non polar33892256
Argatroban,2TBDMS,isomer #4C[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)C16865.0Standard polar33892256
Argatroban,2TBDMS,isomer #5C[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)C14696.7Semi standard non polar33892256
Argatroban,2TBDMS,isomer #5C[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)C14712.2Standard non polar33892256
Argatroban,2TBDMS,isomer #5C[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)C17033.2Standard polar33892256
Argatroban,2TBDMS,isomer #6C[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)C14765.3Semi standard non polar33892256
Argatroban,2TBDMS,isomer #6C[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)C14625.1Standard non polar33892256
Argatroban,2TBDMS,isomer #6C[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)C17243.9Standard polar33892256
Argatroban,2TBDMS,isomer #7C[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)C14778.7Semi standard non polar33892256
Argatroban,2TBDMS,isomer #7C[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)C14616.7Standard non polar33892256
Argatroban,2TBDMS,isomer #7C[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)C17268.0Standard polar33892256
Argatroban,2TBDMS,isomer #8C[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)C14586.7Semi standard non polar33892256
Argatroban,2TBDMS,isomer #8C[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)C14853.9Standard non polar33892256
Argatroban,2TBDMS,isomer #8C[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)C17274.7Standard polar33892256
Argatroban,3TBDMS,isomer #1C[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)C14942.1Semi standard non polar33892256
Argatroban,3TBDMS,isomer #1C[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)C14661.4Standard non polar33892256
Argatroban,3TBDMS,isomer #1C[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)C16501.8Standard polar33892256
Argatroban,3TBDMS,isomer #10C[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)C14805.3Semi standard non polar33892256
Argatroban,3TBDMS,isomer #10C[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)C15226.0Standard non polar33892256
Argatroban,3TBDMS,isomer #10C[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)C16799.8Standard polar33892256
Argatroban,3TBDMS,isomer #11C[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)C14876.6Semi standard non polar33892256
Argatroban,3TBDMS,isomer #11C[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)C15022.8Standard non polar33892256
Argatroban,3TBDMS,isomer #11C[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)C16998.4Standard polar33892256
Argatroban,3TBDMS,isomer #2C[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)C14748.7Semi standard non polar33892256
Argatroban,3TBDMS,isomer #2C[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)C15009.5Standard non polar33892256
Argatroban,3TBDMS,isomer #2C[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)C16783.1Standard polar33892256
Argatroban,3TBDMS,isomer #3C[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)C14819.0Semi standard non polar33892256
Argatroban,3TBDMS,isomer #3C[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)C14899.9Standard non polar33892256
Argatroban,3TBDMS,isomer #3C[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)C17006.5Standard polar33892256
Argatroban,3TBDMS,isomer #4C[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)C14814.5Semi standard non polar33892256
Argatroban,3TBDMS,isomer #4C[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)C14826.3Standard non polar33892256
Argatroban,3TBDMS,isomer #4C[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)C17027.8Standard polar33892256
Argatroban,3TBDMS,isomer #5C[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)C14671.9Semi standard non polar33892256
Argatroban,3TBDMS,isomer #5C[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)C15205.6Standard non polar33892256
Argatroban,3TBDMS,isomer #5C[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)C17052.1Standard polar33892256
Argatroban,3TBDMS,isomer #6C[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)C14921.2Semi standard non polar33892256
Argatroban,3TBDMS,isomer #6C[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)C14970.8Standard non polar33892256
Argatroban,3TBDMS,isomer #6C[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)C16217.2Standard polar33892256
Argatroban,3TBDMS,isomer #7C[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)C14965.0Semi standard non polar33892256
Argatroban,3TBDMS,isomer #7C[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)C14885.3Standard non polar33892256
Argatroban,3TBDMS,isomer #7C[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)C16504.5Standard polar33892256
Argatroban,3TBDMS,isomer #8C[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)C14926.3Semi standard non polar33892256
Argatroban,3TBDMS,isomer #8C[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)C14836.0Standard non polar33892256
Argatroban,3TBDMS,isomer #8C[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)C16425.9Standard polar33892256
Argatroban,3TBDMS,isomer #9C[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)C14825.1Semi standard non polar33892256
Argatroban,3TBDMS,isomer #9C[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)C15131.9Standard non polar33892256
Argatroban,3TBDMS,isomer #9C[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)C16765.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Argatroban GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-5209300000-956962e57f43e3e4e4a02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Argatroban GC-MS (1 TMS) - 70eV, Positivesplash10-052r-9510760000-197de76826be9e3dd7622017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Argatroban GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Argatroban GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Argatroban GC-MS ("Argatroban,1TMS,#4" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 10V, Positive-QTOFsplash10-0bt9-2573970000-baade2ee1c380d57a6212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 20V, Positive-QTOFsplash10-03dj-9862710000-ac9d9ba59d694b01326f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 40V, Positive-QTOFsplash10-03fs-9820000000-96372d9e4e3145e42b3b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 10V, Negative-QTOFsplash10-0aor-1010930000-0652dd60ae8808bd6b642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 20V, Negative-QTOFsplash10-0ck9-5331900000-7ad53b977b846f9e99c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 40V, Negative-QTOFsplash10-002f-9330000000-9cce519af387edb90e6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 10V, Negative-QTOFsplash10-07bb-0004950000-3b898b06614ee9faf8692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 20V, Negative-QTOFsplash10-0002-0206900000-35ed00b592af77c798572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 40V, Negative-QTOFsplash10-004l-2691100000-b83def2efe4f5d446a872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 10V, Positive-QTOFsplash10-0btc-0310950000-c2dc4f807846f6832f152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 20V, Positive-QTOFsplash10-06r2-1411910000-3fce7fb055187e1b762a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Argatroban 40V, Positive-QTOFsplash10-01pk-5930000000-e17eb44d03eed6aceea42021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00278 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00278 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00278
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID134807
KEGG Compound IDC04931
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkArgatroban
METLIN IDNot Available
PubChem Compound152951
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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
  1. 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
  1. 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 ]