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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:03:16 UTC

Update Date

2021-09-26 23:10:11 UTC

HMDB ID

HMDB0255419

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nafamostat

Description

Nafamostat belongs to the class of organic compounds known as guanidinobenzoic acids and derivatives. These are aromatic compounds containing a guanidine group linked to the benzene ring of a benzoic acid (or a derivative thereof). This is a fast-acting proteolytic inhibitor and used during hemodialysis to prevent the proteolysis of fibrinogen into fibrin. Nafamostat is a drug which is used as an anticoagulant in patients with disseminative blood vessel coagulation, hemorrhagic lesions, and hemorrhagic tendencies. it prevents blood clot formation during extracorporeal circulation in patients undergoing continuous renal replacement therapy and extra corporeal membrane oxygenation. . Nafamostat is formulated with HCl salt due to its basic tendencies. It is available in generic form already used for the treatment of certain bleeding complications in some countries, but risks of complications (incl anaphylaxis) must be weighed in non-emergency care. It is a tryptase inhibitor, which is implicated in leaking blood vessels of dengue haemorrhagic fever and end stage dengue shock syndrome. Nafamostat (INN), a synthetic serine protease inhibitor, is an anticoagulant. Nafamostat is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Nafamostat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nafamostat is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310211601072D          

 26 28  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0255419
     RDKit          3D
Nafamostat
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.6696   -1.6739   -0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -0.3993   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278    0.3997   -0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    0.1766    0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    0.1520    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -0.4176   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -0.4297   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.1295    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.0971   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.4268   -1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.6322    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.5831    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.6363   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.6602   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    0.5822   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.6213   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -0.4266   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874   -0.4208   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1740   -1.3453   -0.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9158    0.6861   -1.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -1.4819    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -1.5025    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -0.4713    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.4647    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    0.6938    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.7056    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -2.3352    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    1.2456   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    0.1182   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    0.6002    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.8483   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.8670   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    2.4908   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    2.4886   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.4396   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299   -2.1908    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7535    1.2310   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.0023   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -2.3378    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -2.3319    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -1.2981    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.1391    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    1.1585    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 24 12  1  0
 23 15  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
M  END


  Mrv1652310211601072D          

 26 28  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255419

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)

> <INCHI_KEY>
MQQNFDZXWVTQEH-UHFFFAOYSA-N

> <FORMULA>
C19H17N5O2

> <MOLECULAR_WEIGHT>
347.378

> <EXACT_MASS>
347.138224807

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.495950822854276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.5186194733333327

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.316520012797733

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
122.1174

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255419
     RDKit          3D
Nafamostat
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.6696   -1.6739   -0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -0.3993   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278    0.3997   -0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    0.1766    0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    0.1520    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -0.4176   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -0.4297   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.1295    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.0971   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.4268   -1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.6322    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.5831    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.6363   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.6602   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    0.5822   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.6213   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -0.4266   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874   -0.4208   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1740   -1.3453   -0.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9158    0.6861   -1.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -1.4819    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -1.5025    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -0.4713    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.4647    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    0.6938    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.7056    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -2.3352    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    1.2456   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    0.1182   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    0.6002    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.8483   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.8670   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    2.4908   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    2.4886   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.4396   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299   -2.1908    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7535    1.2310   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.0023   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -2.3378    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -2.3319    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -1.2981    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.1391    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    1.1585    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 24 12  1  0
 23 15  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   10                                                       
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0255419
HETATM    1  N1  UNL     1       7.670  -1.674  -0.326  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.646  -0.399  -0.139  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.528   0.400  -0.900  1.00  0.00           N  
HETATM    4  N3  UNL     1       6.745   0.177   0.818  1.00  0.00           N  
HETATM    5  C2  UNL     1       5.359   0.152   0.577  1.00  0.00           C  
HETATM    6  C3  UNL     1       4.864  -0.418  -0.565  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.477  -0.430  -0.782  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.603   0.129   0.148  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.171   0.097  -0.114  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.727  -0.427  -1.163  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.240   0.632   0.763  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.130   0.583   0.478  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.690   1.636  -0.227  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.025   1.660  -0.544  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.826   0.582  -0.136  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.154   0.621  -0.459  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.983  -0.427  -0.074  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.387  -0.421  -0.397  1.00  0.00           C  
HETATM   19  N4  UNL     1      -8.174  -1.345  -0.070  1.00  0.00           N  
HETATM   20  N5  UNL     1      -7.916   0.686  -1.123  1.00  0.00           N  
HETATM   21  C14 UNL     1      -5.444  -1.482   0.626  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.098  -1.502   0.944  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.283  -0.471   0.565  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.923  -0.465   0.871  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.120   0.694   1.283  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.501   0.706   1.499  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.052  -2.335   0.195  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.973   1.246  -0.495  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.724   0.118  -1.889  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.167   0.600   1.675  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.549  -0.848  -1.280  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.065  -0.867  -1.664  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.094   2.491  -0.559  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.445   2.489  -1.093  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.613   1.440  -1.012  1.00  0.00           H  
HETATM   36  H10 UNL     1      -7.930  -2.191   0.449  1.00  0.00           H  
HETATM   37  H11 UNL     1      -8.753   1.231  -0.812  1.00  0.00           H  
HETATM   38  H12 UNL     1      -7.473   1.002  -2.019  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.048  -2.338   0.958  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.666  -2.332   1.497  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.516  -1.298   1.420  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.504   1.139   2.035  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.886   1.159   2.406  1.00  0.00           H  
CONECT    1    2    2   27
CONECT    2    3    4
CONECT    3   28   29
CONECT    4    5   30
CONECT    5    6    6   26
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   25
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   13   24
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   23
CONECT   16   17   17   35
CONECT   17   18   21
CONECT   18   19   19   20
CONECT   19   36
CONECT   20   37   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   24
CONECT   24   41
CONECT   25   26   26   42
CONECT   26   43
END

HMDB0255419
     RDKit          3D
Nafamostat
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.6696   -1.6739   -0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -0.3993   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278    0.3997   -0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    0.1766    0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    0.1520    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -0.4176   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -0.4297   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.1295    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.0971   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.4268   -1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.6322    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.5831    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.6363   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.6602   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    0.5822   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.6213   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -0.4266   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874   -0.4208   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1740   -1.3453   -0.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9158    0.6861   -1.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -1.4819    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -1.5025    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -0.4713    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.4647    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    0.6938    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.7056    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -2.3352    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    1.2456   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    0.1182   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    0.6002    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.8483   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.8670   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    2.4908   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    2.4886   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.4396   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9299   -2.1908    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7535    1.2310   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.0023   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -2.3378    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -2.3319    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -1.2981    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.1391    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    1.1585    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26  5  1  0
 24 12  1  0
 23 15  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6'-amidino-2-Naphthyl 4-guanidinobenzoate	MeSH
FUT-175	MeSH
Nafamostat dihydrochloride	MeSH
Nafamostat mesilate	MeSH
FUT 175	MeSH
Nafamostat mesylate	MeSH
Nafamstat mesilate	MeSH
6-Carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoic acid	Generator

Chemical Formula

C₁₉H₁₇N₅O₂

Average Molecular Weight

347.378

Monoisotopic Molecular Weight

347.138224807

IUPAC Name

6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate

Traditional Name

6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate

CAS Registry Number

Not Available

SMILES

NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N

InChI Identifier

InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)

InChI Key

MQQNFDZXWVTQEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guanidinobenzoic acids and derivatives. These are aromatic compounds containing a guanidine group linked to the benzene ring of a benzoic acid (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Guanidinobenzoic acids and derivatives

Alternative Parents

Substituents

Guanidinobenzoic acid or derivatives
Benzoate ester
Naphthalene
Benzoyl
Carboxylic acid ester
Guanidine
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.91	ALOGPS
logP	2.52	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	11.32	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.12 m³·mol⁻¹	ChemAxon
Polarizability	37.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.381	30932474
DeepCCS	[M-H]-	177.023	30932474
DeepCCS	[M-2H]-	211.158	30932474
DeepCCS	[M+Na]+	186.386	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.8	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.2	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nafamostat	NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N	5709.2	Standard polar	33892256
Nafamostat	NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N	3411.8	Standard non polar	33892256
Nafamostat	NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N	4215.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nafamostat,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4134.7	Semi standard non polar	33892256
Nafamostat,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3555.1	Standard non polar	33892256
Nafamostat,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	6243.8	Standard polar	33892256
Nafamostat,1TMS,isomer #2	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	4148.0	Semi standard non polar	33892256
Nafamostat,1TMS,isomer #2	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	3570.4	Standard non polar	33892256
Nafamostat,1TMS,isomer #2	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	6433.2	Standard polar	33892256
Nafamostat,1TMS,isomer #3	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4041.6	Semi standard non polar	33892256
Nafamostat,1TMS,isomer #3	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3522.2	Standard non polar	33892256
Nafamostat,1TMS,isomer #3	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	6283.0	Standard polar	33892256
Nafamostat,1TMS,isomer #4	C[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3947.6	Semi standard non polar	33892256
Nafamostat,1TMS,isomer #4	C[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3513.5	Standard non polar	33892256
Nafamostat,1TMS,isomer #4	C[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	6270.7	Standard polar	33892256
Nafamostat,1TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	4077.4	Semi standard non polar	33892256
Nafamostat,1TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	3475.8	Standard non polar	33892256
Nafamostat,1TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	6474.1	Standard polar	33892256
Nafamostat,2TMS,isomer #1	C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1	4236.6	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #1	C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1	3652.8	Standard non polar	33892256
Nafamostat,2TMS,isomer #1	C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1	5766.6	Standard polar	33892256
Nafamostat,2TMS,isomer #10	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	3922.9	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #10	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	3411.3	Standard non polar	33892256
Nafamostat,2TMS,isomer #10	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	5925.6	Standard polar	33892256
Nafamostat,2TMS,isomer #11	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C)C=CC3=C2)C=C1	3974.9	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #11	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C)C=CC3=C2)C=C1	3533.0	Standard non polar	33892256
Nafamostat,2TMS,isomer #11	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C)C=CC3=C2)C=C1	6059.8	Standard polar	33892256
Nafamostat,2TMS,isomer #12	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1	3936.6	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #12	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1	3502.4	Standard non polar	33892256
Nafamostat,2TMS,isomer #12	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1	6001.7	Standard polar	33892256
Nafamostat,2TMS,isomer #2	C[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	4244.9	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #2	C[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	3681.4	Standard non polar	33892256
Nafamostat,2TMS,isomer #2	C[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	5867.4	Standard polar	33892256
Nafamostat,2TMS,isomer #3	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N[Si](C)(C)C	4092.2	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #3	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N[Si](C)(C)C	3452.0	Standard non polar	33892256
Nafamostat,2TMS,isomer #3	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N[Si](C)(C)C	5907.5	Standard polar	33892256
Nafamostat,2TMS,isomer #4	C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	3999.3	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #4	C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	3552.4	Standard non polar	33892256
Nafamostat,2TMS,isomer #4	C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	5724.2	Standard polar	33892256
Nafamostat,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C)C=C3)C=CC2=C1	4118.2	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C)C=C3)C=CC2=C1	3596.0	Standard non polar	33892256
Nafamostat,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C)C=C3)C=CC2=C1	5935.5	Standard polar	33892256
Nafamostat,2TMS,isomer #6	C[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)[Si](C)(C)C	4229.7	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #6	C[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)[Si](C)(C)C	3610.8	Standard non polar	33892256
Nafamostat,2TMS,isomer #6	C[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)[Si](C)(C)C	6163.2	Standard polar	33892256
Nafamostat,2TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	4048.1	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	3542.8	Standard non polar	33892256
Nafamostat,2TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	6011.6	Standard polar	33892256
Nafamostat,2TMS,isomer #8	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1	4067.0	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #8	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1	3563.0	Standard non polar	33892256
Nafamostat,2TMS,isomer #8	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1	5811.7	Standard polar	33892256
Nafamostat,2TMS,isomer #9	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1	4134.3	Semi standard non polar	33892256
Nafamostat,2TMS,isomer #9	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1	3637.3	Standard non polar	33892256
Nafamostat,2TMS,isomer #9	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1	5894.4	Standard polar	33892256
Nafamostat,3TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4295.4	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3756.9	Standard non polar	33892256
Nafamostat,3TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5393.4	Standard polar	33892256
Nafamostat,3TMS,isomer #10	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	3963.4	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #10	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	3455.2	Standard non polar	33892256
Nafamostat,3TMS,isomer #10	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	5712.5	Standard polar	33892256
Nafamostat,3TMS,isomer #11	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3923.1	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #11	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3537.6	Standard non polar	33892256
Nafamostat,3TMS,isomer #11	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5529.3	Standard polar	33892256
Nafamostat,3TMS,isomer #12	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4032.5	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #12	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3554.1	Standard non polar	33892256
Nafamostat,3TMS,isomer #12	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	5637.6	Standard polar	33892256
Nafamostat,3TMS,isomer #13	C[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	3983.0	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #13	C[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	3599.8	Standard non polar	33892256
Nafamostat,3TMS,isomer #13	C[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	5608.6	Standard polar	33892256
Nafamostat,3TMS,isomer #14	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	4064.9	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #14	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	3660.1	Standard non polar	33892256
Nafamostat,3TMS,isomer #14	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	5726.7	Standard polar	33892256
Nafamostat,3TMS,isomer #15	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1	3922.1	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #15	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1	3490.9	Standard non polar	33892256
Nafamostat,3TMS,isomer #15	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1	5482.6	Standard polar	33892256
Nafamostat,3TMS,isomer #16	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=CC3=C2)C=C1	3972.3	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #16	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=CC3=C2)C=C1	3591.8	Standard non polar	33892256
Nafamostat,3TMS,isomer #16	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=CC3=C2)C=C1	5604.0	Standard polar	33892256
Nafamostat,3TMS,isomer #17	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3974.6	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #17	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3447.7	Standard non polar	33892256
Nafamostat,3TMS,isomer #17	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	5512.2	Standard polar	33892256
Nafamostat,3TMS,isomer #18	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3840.5	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #18	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3355.8	Standard non polar	33892256
Nafamostat,3TMS,isomer #18	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5795.1	Standard polar	33892256
Nafamostat,3TMS,isomer #2	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	4135.1	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #2	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	3502.6	Standard non polar	33892256
Nafamostat,3TMS,isomer #2	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	5485.5	Standard polar	33892256
Nafamostat,3TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4045.0	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3580.0	Standard non polar	33892256
Nafamostat,3TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5262.0	Standard polar	33892256
Nafamostat,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C)C=C3)C=CC2=C1	4090.0	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C)C=C3)C=CC2=C1	3634.0	Standard non polar	33892256
Nafamostat,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C)C=C3)C=CC2=C1	5395.9	Standard polar	33892256
Nafamostat,3TMS,isomer #5	C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	4246.9	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #5	C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	3678.9	Standard non polar	33892256
Nafamostat,3TMS,isomer #5	C[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	5527.6	Standard polar	33892256
Nafamostat,3TMS,isomer #6	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4161.4	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #6	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3331.4	Standard non polar	33892256
Nafamostat,3TMS,isomer #6	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5491.8	Standard polar	33892256
Nafamostat,3TMS,isomer #7	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3981.8	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #7	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3625.5	Standard non polar	33892256
Nafamostat,3TMS,isomer #7	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	5395.2	Standard polar	33892256
Nafamostat,3TMS,isomer #8	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4136.2	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #8	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3714.1	Standard non polar	33892256
Nafamostat,3TMS,isomer #8	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5661.2	Standard polar	33892256
Nafamostat,3TMS,isomer #9	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	3853.4	Semi standard non polar	33892256
Nafamostat,3TMS,isomer #9	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	3254.0	Standard non polar	33892256
Nafamostat,3TMS,isomer #9	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	5254.2	Standard polar	33892256
Nafamostat,4TMS,isomer #1	C[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	4135.2	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #1	C[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3804.6	Standard non polar	33892256
Nafamostat,4TMS,isomer #1	C[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	5207.1	Standard polar	33892256
Nafamostat,4TMS,isomer #10	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4031.5	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #10	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3627.1	Standard non polar	33892256
Nafamostat,4TMS,isomer #10	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	5042.5	Standard polar	33892256
Nafamostat,4TMS,isomer #11	C[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3898.6	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #11	C[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3271.1	Standard non polar	33892256
Nafamostat,4TMS,isomer #11	C[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4881.2	Standard polar	33892256
Nafamostat,4TMS,isomer #12	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4033.1	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #12	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3313.4	Standard non polar	33892256
Nafamostat,4TMS,isomer #12	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5377.6	Standard polar	33892256
Nafamostat,4TMS,isomer #13	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3925.1	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #13	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3606.4	Standard non polar	33892256
Nafamostat,4TMS,isomer #13	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5292.7	Standard polar	33892256
Nafamostat,4TMS,isomer #14	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3807.6	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #14	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3240.0	Standard non polar	33892256
Nafamostat,4TMS,isomer #14	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5176.0	Standard polar	33892256
Nafamostat,4TMS,isomer #15	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3867.7	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #15	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3489.7	Standard non polar	33892256
Nafamostat,4TMS,isomer #15	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	5179.6	Standard polar	33892256
Nafamostat,4TMS,isomer #16	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	3943.1	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #16	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	3567.6	Standard non polar	33892256
Nafamostat,4TMS,isomer #16	C[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	5328.4	Standard polar	33892256
Nafamostat,4TMS,isomer #17	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3907.1	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #17	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3461.2	Standard non polar	33892256
Nafamostat,4TMS,isomer #17	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	5385.9	Standard polar	33892256
Nafamostat,4TMS,isomer #18	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3884.4	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #18	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3383.6	Standard non polar	33892256
Nafamostat,4TMS,isomer #18	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5282.7	Standard polar	33892256
Nafamostat,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4067.8	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3735.1	Standard non polar	33892256
Nafamostat,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5094.9	Standard polar	33892256
Nafamostat,4TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4019.1	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3652.9	Standard non polar	33892256
Nafamostat,4TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4959.4	Standard polar	33892256
Nafamostat,4TMS,isomer #4	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4175.9	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #4	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3369.5	Standard non polar	33892256
Nafamostat,4TMS,isomer #4	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5066.7	Standard polar	33892256
Nafamostat,4TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3937.4	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3276.1	Standard non polar	33892256
Nafamostat,4TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	4838.4	Standard polar	33892256
Nafamostat,4TMS,isomer #6	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	3981.7	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #6	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	3466.0	Standard non polar	33892256
Nafamostat,4TMS,isomer #6	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	5183.9	Standard polar	33892256
Nafamostat,4TMS,isomer #7	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	4074.9	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #7	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	3463.7	Standard non polar	33892256
Nafamostat,4TMS,isomer #7	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	5294.2	Standard polar	33892256
Nafamostat,4TMS,isomer #8	C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3966.8	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #8	C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3614.4	Standard non polar	33892256
Nafamostat,4TMS,isomer #8	C[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	5079.6	Standard polar	33892256
Nafamostat,4TMS,isomer #9	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3921.5	Semi standard non polar	33892256
Nafamostat,4TMS,isomer #9	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3530.6	Standard non polar	33892256
Nafamostat,4TMS,isomer #9	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4973.3	Standard polar	33892256
Nafamostat,5TMS,isomer #1	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4070.5	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #1	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3341.6	Standard non polar	33892256
Nafamostat,5TMS,isomer #1	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4916.2	Standard polar	33892256
Nafamostat,5TMS,isomer #10	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3904.2	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #10	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3528.3	Standard non polar	33892256
Nafamostat,5TMS,isomer #10	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4676.2	Standard polar	33892256
Nafamostat,5TMS,isomer #11	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3880.0	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #11	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3284.7	Standard non polar	33892256
Nafamostat,5TMS,isomer #11	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4886.8	Standard polar	33892256
Nafamostat,5TMS,isomer #12	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3864.5	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #12	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3374.4	Standard non polar	33892256
Nafamostat,5TMS,isomer #12	C[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	5056.6	Standard polar	33892256
Nafamostat,5TMS,isomer #2	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	3965.6	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #2	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	3683.9	Standard non polar	33892256
Nafamostat,5TMS,isomer #2	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	4812.6	Standard polar	33892256
Nafamostat,5TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4027.4	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3727.5	Standard non polar	33892256
Nafamostat,5TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4788.8	Standard polar	33892256
Nafamostat,5TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3909.5	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3594.4	Standard non polar	33892256
Nafamostat,5TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4734.1	Standard polar	33892256
Nafamostat,5TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4024.5	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3334.3	Standard non polar	33892256
Nafamostat,5TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4836.5	Standard polar	33892256
Nafamostat,5TMS,isomer #6	C[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3968.2	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #6	C[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3346.5	Standard non polar	33892256
Nafamostat,5TMS,isomer #6	C[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4466.0	Standard polar	33892256
Nafamostat,5TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3857.0	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3281.6	Standard non polar	33892256
Nafamostat,5TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4631.9	Standard polar	33892256
Nafamostat,5TMS,isomer #8	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3887.4	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #8	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3280.3	Standard non polar	33892256
Nafamostat,5TMS,isomer #8	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	4707.7	Standard polar	33892256
Nafamostat,5TMS,isomer #9	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	3933.1	Semi standard non polar	33892256
Nafamostat,5TMS,isomer #9	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	3389.6	Standard non polar	33892256
Nafamostat,5TMS,isomer #9	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C	4878.7	Standard polar	33892256
Nafamostat,6TMS,isomer #1	C[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3943.5	Semi standard non polar	33892256
Nafamostat,6TMS,isomer #1	C[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3371.3	Standard non polar	33892256
Nafamostat,6TMS,isomer #1	C[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4328.7	Standard polar	33892256
Nafamostat,6TMS,isomer #2	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3987.0	Semi standard non polar	33892256
Nafamostat,6TMS,isomer #2	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3325.6	Standard non polar	33892256
Nafamostat,6TMS,isomer #2	C[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4556.6	Standard polar	33892256
Nafamostat,6TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3926.7	Semi standard non polar	33892256
Nafamostat,6TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3603.3	Standard non polar	33892256
Nafamostat,6TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4431.9	Standard polar	33892256
Nafamostat,6TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3907.5	Semi standard non polar	33892256
Nafamostat,6TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3350.1	Standard non polar	33892256
Nafamostat,6TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4290.6	Standard polar	33892256
Nafamostat,6TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3848.2	Semi standard non polar	33892256
Nafamostat,6TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	3300.7	Standard non polar	33892256
Nafamostat,6TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C	4354.5	Standard polar	33892256
Nafamostat,7TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3926.0	Semi standard non polar	33892256
Nafamostat,7TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3384.8	Standard non polar	33892256
Nafamostat,7TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4049.6	Standard polar	33892256
Nafamostat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4400.3	Semi standard non polar	33892256
Nafamostat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3718.4	Standard non polar	33892256
Nafamostat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	5995.6	Standard polar	33892256
Nafamostat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	4413.4	Semi standard non polar	33892256
Nafamostat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	3729.7	Standard non polar	33892256
Nafamostat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	6228.1	Standard polar	33892256
Nafamostat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4296.3	Semi standard non polar	33892256
Nafamostat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3677.2	Standard non polar	33892256
Nafamostat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	6132.4	Standard polar	33892256
Nafamostat,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4247.3	Semi standard non polar	33892256
Nafamostat,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3656.9	Standard non polar	33892256
Nafamostat,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	6108.4	Standard polar	33892256
Nafamostat,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	4297.8	Semi standard non polar	33892256
Nafamostat,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	3643.4	Standard non polar	33892256
Nafamostat,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	6317.0	Standard polar	33892256
Nafamostat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4843.3	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4002.4	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	5479.1	Standard polar	33892256
Nafamostat,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4501.1	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	3746.9	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	5778.5	Standard polar	33892256
Nafamostat,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4496.5	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	3855.1	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	5938.6	Standard polar	33892256
Nafamostat,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4502.1	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3819.6	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5866.4	Standard polar	33892256
Nafamostat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4696.3	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	3997.4	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	5588.8	Standard polar	33892256
Nafamostat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	4642.7	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	3776.7	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	5594.6	Standard polar	33892256
Nafamostat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4581.4	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	3903.6	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	5482.3	Standard polar	33892256
Nafamostat,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4672.0	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3935.4	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5708.3	Standard polar	33892256
Nafamostat,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)[Si](C)(C)C(C)(C)C	4668.5	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)[Si](C)(C)C(C)(C)C	3933.0	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)[Si](C)(C)C(C)(C)C	5901.7	Standard polar	33892256
Nafamostat,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	4539.1	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	3905.3	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1	5780.2	Standard polar	33892256
Nafamostat,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4651.3	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3901.3	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5620.1	Standard polar	33892256
Nafamostat,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4693.6	Semi standard non polar	33892256
Nafamostat,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	3961.8	Standard non polar	33892256
Nafamostat,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	5712.4	Standard polar	33892256
Nafamostat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4992.6	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4239.1	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5178.4	Standard polar	33892256
Nafamostat,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	4709.9	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	3920.4	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(N)=N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	5492.3	Standard polar	33892256
Nafamostat,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4702.1	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4027.0	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5384.4	Standard polar	33892256
Nafamostat,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4672.2	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4044.5	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5444.7	Standard polar	33892256
Nafamostat,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4710.4	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4041.7	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	5423.7	Standard polar	33892256
Nafamostat,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4787.2	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4105.6	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	5545.8	Standard polar	33892256
Nafamostat,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4635.0	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3944.9	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5377.4	Standard polar	33892256
Nafamostat,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4673.8	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4060.6	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	5495.3	Standard polar	33892256
Nafamostat,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4774.8	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	3928.8	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	5414.2	Standard polar	33892256
Nafamostat,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4612.7	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3825.5	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5734.1	Standard polar	33892256
Nafamostat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	4889.2	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	3969.9	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	5213.9	Standard polar	33892256
Nafamostat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4870.2	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4089.1	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5097.8	Standard polar	33892256
Nafamostat,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4813.7	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4120.9	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5202.0	Standard polar	33892256
Nafamostat,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4961.4	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	4150.1	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1	5260.3	Standard polar	33892256
Nafamostat,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4799.2	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3878.5	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5256.2	Standard polar	33892256
Nafamostat,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4701.9	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4106.8	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	5193.6	Standard polar	33892256
Nafamostat,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4813.6	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4176.5	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5462.0	Standard polar	33892256
Nafamostat,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4619.9	Semi standard non polar	33892256
Nafamostat,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	3738.9	Standard non polar	33892256
Nafamostat,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	5120.3	Standard polar	33892256
Nafamostat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	5007.8	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4371.5	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	5032.5	Standard polar	33892256
Nafamostat,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4900.6	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4236.2	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4959.3	Standard polar	33892256
Nafamostat,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4761.7	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3973.3	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4894.9	Standard polar	33892256
Nafamostat,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4858.8	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3978.1	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5284.5	Standard polar	33892256
Nafamostat,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4816.8	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4232.5	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5225.3	Standard polar	33892256
Nafamostat,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(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=C3)C=CC2=C1	4707.6	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(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=C3)C=CC2=C1	3862.6	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(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=C3)C=CC2=C1	5162.2	Standard polar	33892256
Nafamostat,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4731.2	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4051.9	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5169.9	Standard polar	33892256
Nafamostat,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(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=CC3=C2)C=C1	4785.6	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(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=CC3=C2)C=C1	4173.5	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C(N)NC1=CC=C(C(=O)OC2=CC=C3C=C(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=CC3=C2)C=C1	5292.3	Standard polar	33892256
Nafamostat,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4806.6	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4033.3	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C(N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	5336.2	Standard polar	33892256
Nafamostat,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4718.7	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3986.5	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5306.3	Standard polar	33892256
Nafamostat,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4899.1	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4326.0	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5011.9	Standard polar	33892256
Nafamostat,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4954.7	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4288.6	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4873.8	Standard polar	33892256
Nafamostat,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4996.8	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4047.1	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4948.9	Standard polar	33892256
Nafamostat,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4822.8	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	3916.3	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4817.3	Standard polar	33892256
Nafamostat,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	4794.7	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	4044.4	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	5055.2	Standard polar	33892256
Nafamostat,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	4927.1	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	4020.8	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)N[Si](C)(C)C(C)(C)C	5076.5	Standard polar	33892256
Nafamostat,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4894.6	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4220.6	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=N)N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4956.9	Standard polar	33892256
Nafamostat,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4817.1	Semi standard non polar	33892256
Nafamostat,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4155.3	Standard non polar	33892256
Nafamostat,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4940.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nafamostat GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0900000000-ca2f2f9e08a54703578e	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nafamostat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Nafamostat 10V, Positive-QTOF	splash10-0002-0309000000-29aeeee80eb6af7ce81a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nafamostat 20V, Positive-QTOF	splash10-03di-0907000000-9af1cce925380cbae42a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nafamostat 40V, Positive-QTOF	splash10-01vo-5900000000-f0bdf464811dccbe49a5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nafamostat 10V, Negative-QTOF	splash10-0udj-0109000000-d73b6059615c987f3cf4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nafamostat 20V, Negative-QTOF	splash10-0udi-0219000000-9ccd4ad3da398b66ec22	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nafamostat 40V, Negative-QTOF	splash10-000l-5900000000-c216460aa913c2d0bd77	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12598

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nafamostat

METLIN ID

Not Available

PubChem Compound

4413

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Nafamostat (HMDB0255419)

MOL for HMDB0255419 (Nafamostat)

3D MOL for HMDB0255419 (Nafamostat)

3D SDF for HMDB0255419 (Nafamostat)

3D-SDF for HMDB0255419 (Nafamostat)

PDB for HMDB0255419 (Nafamostat)

3D PDB for HMDB0255419 (Nafamostat)

SMILES for HMDB0255419 (Nafamostat)

INCHI for HMDB0255419 (Nafamostat)

Structure for HMDB0255419 (Nafamostat)

3D Structure for HMDB0255419 (Nafamostat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra