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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:30:31 UTC

Update Date

2021-09-26 23:15:01 UTC

HMDB ID

HMDB0258240

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sepimostat

Description

6-carbamimidoylnaphthalen-2-yl 4-[(4,5-dihydro-1H-imidazol-2-yl)amino]benzoate belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 6-carbamimidoylnaphthalen-2-yl 4-[(4,5-dihydro-1H-imidazol-2-yl)amino]benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sepimostat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sepimostat 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


  Mrv1652309112121302D          

 28 31  0  0  0  0            999 V2000
   -4.5888   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    2.1434   -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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0258240
     RDKit          3D
Sepimostat
 47 50  0  0  0  0  0  0  0  0999 V2000
   -9.0385   -0.6128    0.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1808   -0.6987   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408   -0.9233   -1.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7650   -0.5705    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603   -0.3553    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.2444    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -0.3435    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.2314    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -0.3353   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.2239   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    0.9745   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    2.0015   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.1295   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    0.0654    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    0.2275    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    1.4780    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    1.6676    0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121    0.5416    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -0.2630    1.8005 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457   -1.2985    1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -1.2498    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.1416   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.5624    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    2.3646   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.5513   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -0.6633   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -0.5595   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -0.6732   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8521   -0.4565    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4560   -0.3888   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1757   -1.6071   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331   -0.2708    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -0.0760    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.0597    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.9095    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -0.6509    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    2.5939    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865   -1.1150    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -2.3015    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820   -1.9102   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582   -1.4107    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768    0.7029   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    3.5780    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    3.2417   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.6384   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.8328   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487   -0.8453   -1.9248 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 27  7  1  0
 24 13  1  0
 22 18  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END


  Mrv1652309112121302D          

 28 31  0  0  0  0            999 V2000
   -4.5888   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    2.1434   -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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258240

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)C1=CC2=C(C=C1)C=C(OC(=O)C1=CC=C(NC3=NCCN3)C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)

> <INCHI_KEY>
QMRJOIUGPCVZPH-UHFFFAOYSA-N

> <FORMULA>
C21H19N5O2

> <MOLECULAR_WEIGHT>
373.416

> <EXACT_MASS>
373.153874872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22651196528828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoylnaphthalen-2-yl 4-[(4,5-dihydro-1H-imidazol-2-yl)amino]benzoate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.8483799946666672

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.316451421919401

> <JCHEM_POLAR_SURFACE_AREA>
112.58999999999999

> <JCHEM_REFRACTIVITY>
119.40480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carbamimidoylnaphthalen-2-yl 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258240
     RDKit          3D
Sepimostat
 47 50  0  0  0  0  0  0  0  0999 V2000
   -9.0385   -0.6128    0.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1808   -0.6987   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408   -0.9233   -1.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7650   -0.5705    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603   -0.3553    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.2444    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -0.3435    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.2314    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -0.3353   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.2239   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    0.9745   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    2.0015   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.1295   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    0.0654    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    0.2275    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    1.4780    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    1.6676    0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121    0.5416    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -0.2630    1.8005 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457   -1.2985    1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -1.2498    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.1416   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.5624    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    2.3646   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.5513   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -0.6633   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -0.5595   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -0.6732   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8521   -0.4565    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4560   -0.3888   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1757   -1.6071   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331   -0.2708    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -0.0760    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.0597    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.9095    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -0.6509    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    2.5939    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865   -1.1150    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -2.3015    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820   -1.9102   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582   -1.4107    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768    0.7029   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    3.5780    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    3.2417   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.6384   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.8328   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487   -0.8453   -1.9248 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 27  7  1  0
 24 13  1  0
 22 18  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.566  -9.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.106  -9.300   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -10.582  -7.835   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -8.090  -7.835   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -9.336  -5.390   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   18                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0258240
HETATM    1  N1  UNL     1      -9.038  -0.613   0.810  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.181  -0.699  -0.130  1.00  0.00           C  
HETATM    3  N2  UNL     1      -8.641  -0.923  -1.472  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.765  -0.571   0.160  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.260  -0.355   1.419  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.877  -0.244   1.605  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.983  -0.343   0.562  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.615  -0.231   0.762  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.746  -0.335  -0.303  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.354  -0.224  -0.117  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.304   0.974  -0.189  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.381   2.002  -0.430  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.741   1.130  -0.002  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.577   0.065   0.266  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.938   0.228   0.440  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.504   1.478   0.348  1.00  0.00           C  
HETATM   17  N3  UNL     1       5.899   1.668   0.523  1.00  0.00           N  
HETATM   18  C13 UNL     1       6.712   0.542   0.797  1.00  0.00           C  
HETATM   19  N4  UNL     1       6.634  -0.263   1.800  1.00  0.00           N  
HETATM   20  C14 UNL     1       7.646  -1.298   1.728  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.062  -1.250   0.281  1.00  0.00           C  
HETATM   22  N5  UNL     1       7.787   0.142  -0.071  1.00  0.00           N  
HETATM   23  C16 UNL     1       3.696   2.562   0.081  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.345   2.365  -0.087  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.282  -0.551  -1.554  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.639  -0.663  -1.759  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.531  -0.560  -0.685  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.885  -0.673  -0.902  1.00  0.00           C  
HETATM   29  H1  UNL     1      -8.852  -0.457   1.798  1.00  0.00           H  
HETATM   30  H2  UNL     1      -9.456  -0.389  -1.832  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.176  -1.607  -2.086  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.933  -0.271   2.272  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.491  -0.076   2.594  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.232  -0.060   1.774  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.099  -0.909   0.332  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.562  -0.651   0.652  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.337   2.594   0.458  1.00  0.00           H  
HETATM   38  H10 UNL     1       8.486  -1.115   2.428  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.188  -2.302   1.896  1.00  0.00           H  
HETATM   40  H12 UNL     1       7.482  -1.910  -0.364  1.00  0.00           H  
HETATM   41  H13 UNL     1       9.158  -1.411   0.224  1.00  0.00           H  
HETATM   42  H14 UNL     1       8.277   0.703  -0.798  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.120   3.578   0.002  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.723   3.242  -0.298  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.633  -0.638  -2.415  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.079  -0.833  -2.733  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.249  -0.845  -1.925  1.00  0.00           H  
CONECT    1    2    2   29
CONECT    2    3    4
CONECT    3   30   31
CONECT    4    5    5   28
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   27
CONECT    8    9    9   34
CONECT    9   10   25
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   24
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   23
CONECT   17   18   37
CONECT   18   19   19   22
CONECT   19   20
CONECT   20   21   38   39
CONECT   21   22   40   41
CONECT   22   42
CONECT   23   24   24   43
CONECT   24   44
CONECT   25   26   26   45
CONECT   26   27   46
CONECT   27   28   28
CONECT   28   47
END

HMDB0258240
     RDKit          3D
Sepimostat
 47 50  0  0  0  0  0  0  0  0999 V2000
   -9.0385   -0.6128    0.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1808   -0.6987   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408   -0.9233   -1.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7650   -0.5705    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603   -0.3553    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.2444    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -0.3435    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.2314    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -0.3353   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.2239   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    0.9745   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    2.0015   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.1295   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    0.0654    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    0.2275    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    1.4780    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    1.6676    0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121    0.5416    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -0.2630    1.8005 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457   -1.2985    1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -1.2498    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.1416   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.5624    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    2.3646   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.5513   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -0.6633   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -0.5595   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -0.6732   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8521   -0.4565    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4560   -0.3888   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1757   -1.6071   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331   -0.2708    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -0.0760    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.0597    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.9095    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -0.6509    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    2.5939    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865   -1.1150    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -2.3015    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820   -1.9102   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582   -1.4107    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768    0.7029   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    3.5780    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    3.2417   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.6384   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.8328   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487   -0.8453   -1.9248 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 27  7  1  0
 24 13  1  0
 22 18  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Carbamimidoylnaphthalen-2-yl 4-[(4,5-dihydro-1H-imidazol-2-yl)amino]benzoic acid	Generator
6-Amidino-2-naphthyl-(4-(4,5-dihydro-1H-imidazol-2-yl)amino)benzoate dimethanesulfonate	MeSH
FUT 187	MeSH
FUT-187	MeSH
Sepimostate mesilate	MeSH

Chemical Formula

C₂₁H₁₉N₅O₂

Average Molecular Weight

373.416

Monoisotopic Molecular Weight

373.153874872

IUPAC Name

6-carbamimidoylnaphthalen-2-yl 4-[(4,5-dihydro-1H-imidazol-2-yl)amino]benzoate

Traditional Name

6-carbamimidoylnaphthalen-2-yl 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate

CAS Registry Number

Not Available

SMILES

NC(=N)C1=CC2=C(C=C1)C=C(OC(=O)C1=CC=C(NC3=NCCN3)C=C1)C=C2

InChI Identifier

InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)

InChI Key

QMRJOIUGPCVZPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Benzoate ester
Naphthalene
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Imidazolyl carboxylic acid derivative
Monocyclic benzene moiety
2-imidazoline
Carboxylic acid ester
Guanidine
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.57	ALOGPS
logP	2.85	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	11.32	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.4 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	4	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]+	188.738	30932474
DeepCCS	[M-H]-	186.38	30932474
DeepCCS	[M-2H]-	220.143	30932474
DeepCCS	[M+Na]+	195.371	30932474
AllCCS	[M+H]+	189.9	32859911
AllCCS	[M+H-H2O]+	187.1	32859911
AllCCS	[M+NH4]+	192.4	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	190.3	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sepimostat	NC(=N)C1=CC2=C(C=C1)C=C(OC(=O)C1=CC=C(NC3=NCCN3)C=C1)C=C2	5529.2	Standard polar	33892256
Sepimostat	NC(=N)C1=CC2=C(C=C1)C=C(OC(=O)C1=CC=C(NC3=NCCN3)C=C1)C=C2	3919.4	Standard non polar	33892256
Sepimostat	NC(=N)C1=CC2=C(C=C1)C=C(OC(=O)C1=CC=C(NC3=NCCN3)C=C1)C=C2	4443.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sepimostat,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	4313.9	Semi standard non polar	33892256
Sepimostat,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	3738.1	Standard non polar	33892256
Sepimostat,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	7232.7	Standard polar	33892256
Sepimostat,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	4201.7	Semi standard non polar	33892256
Sepimostat,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	3707.2	Standard non polar	33892256
Sepimostat,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	7102.3	Standard polar	33892256
Sepimostat,1TMS,isomer #3	C[Si](C)(C)N(C1=NCCN1)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4121.2	Semi standard non polar	33892256
Sepimostat,1TMS,isomer #3	C[Si](C)(C)N(C1=NCCN1)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3541.8	Standard non polar	33892256
Sepimostat,1TMS,isomer #3	C[Si](C)(C)N(C1=NCCN1)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	6876.2	Standard polar	33892256
Sepimostat,1TMS,isomer #4	C[Si](C)(C)N1CCN=C1NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4221.9	Semi standard non polar	33892256
Sepimostat,1TMS,isomer #4	C[Si](C)(C)N1CCN=C1NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3594.7	Standard non polar	33892256
Sepimostat,1TMS,isomer #4	C[Si](C)(C)N1CCN=C1NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	6409.8	Standard polar	33892256
Sepimostat,2TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)[Si](C)(C)C	4390.7	Semi standard non polar	33892256
Sepimostat,2TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)[Si](C)(C)C	3812.3	Standard non polar	33892256
Sepimostat,2TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)[Si](C)(C)C	7139.8	Standard polar	33892256
Sepimostat,2TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	4280.8	Semi standard non polar	33892256
Sepimostat,2TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	3772.1	Standard non polar	33892256
Sepimostat,2TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	7030.0	Standard polar	33892256
Sepimostat,2TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1	4232.8	Semi standard non polar	33892256
Sepimostat,2TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1	3592.4	Standard non polar	33892256
Sepimostat,2TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1	6692.0	Standard polar	33892256
Sepimostat,2TMS,isomer #4	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1	4312.5	Semi standard non polar	33892256
Sepimostat,2TMS,isomer #4	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1	3681.8	Standard non polar	33892256
Sepimostat,2TMS,isomer #4	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1	6137.0	Standard polar	33892256
Sepimostat,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1	4052.9	Semi standard non polar	33892256
Sepimostat,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1	3592.9	Standard non polar	33892256
Sepimostat,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1	6656.9	Standard polar	33892256
Sepimostat,2TMS,isomer #6	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1	4145.6	Semi standard non polar	33892256
Sepimostat,2TMS,isomer #6	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1	3654.8	Standard non polar	33892256
Sepimostat,2TMS,isomer #6	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1	6266.0	Standard polar	33892256
Sepimostat,2TMS,isomer #7	C[Si](C)(C)N1CCN=C1N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	4011.3	Semi standard non polar	33892256
Sepimostat,2TMS,isomer #7	C[Si](C)(C)N1CCN=C1N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	3576.8	Standard non polar	33892256
Sepimostat,2TMS,isomer #7	C[Si](C)(C)N1CCN=C1N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C	5844.0	Standard polar	33892256
Sepimostat,3TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4314.2	Semi standard non polar	33892256
Sepimostat,3TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3832.7	Standard non polar	33892256
Sepimostat,3TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	6822.0	Standard polar	33892256
Sepimostat,3TMS,isomer #2	C[Si](C)(C)N(C1=NCCN1)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	4197.6	Semi standard non polar	33892256
Sepimostat,3TMS,isomer #2	C[Si](C)(C)N(C1=NCCN1)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	3670.9	Standard non polar	33892256
Sepimostat,3TMS,isomer #2	C[Si](C)(C)N(C1=NCCN1)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	6529.6	Standard polar	33892256
Sepimostat,3TMS,isomer #3	C[Si](C)(C)N1CCN=C1NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	4248.4	Semi standard non polar	33892256
Sepimostat,3TMS,isomer #3	C[Si](C)(C)N1CCN=C1NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	3752.3	Standard non polar	33892256
Sepimostat,3TMS,isomer #3	C[Si](C)(C)N1CCN=C1NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=CC3=C2)C=C1	6023.1	Standard polar	33892256
Sepimostat,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1	4157.2	Semi standard non polar	33892256
Sepimostat,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1	3667.5	Standard non polar	33892256
Sepimostat,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1	6378.5	Standard polar	33892256
Sepimostat,3TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1	4192.9	Semi standard non polar	33892256
Sepimostat,3TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1	3725.0	Standard non polar	33892256
Sepimostat,3TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1	5893.1	Standard polar	33892256
Sepimostat,3TMS,isomer #6	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	4070.7	Semi standard non polar	33892256
Sepimostat,3TMS,isomer #6	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3633.1	Standard non polar	33892256
Sepimostat,3TMS,isomer #6	C[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5478.8	Standard polar	33892256
Sepimostat,3TMS,isomer #7	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3914.9	Semi standard non polar	33892256
Sepimostat,3TMS,isomer #7	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3610.0	Standard non polar	33892256
Sepimostat,3TMS,isomer #7	C[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5726.3	Standard polar	33892256
Sepimostat,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4146.1	Semi standard non polar	33892256
Sepimostat,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3715.2	Standard non polar	33892256
Sepimostat,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	6090.2	Standard polar	33892256
Sepimostat,4TMS,isomer #2	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4169.6	Semi standard non polar	33892256
Sepimostat,4TMS,isomer #2	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3734.0	Standard non polar	33892256
Sepimostat,4TMS,isomer #2	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	5616.0	Standard polar	33892256
Sepimostat,4TMS,isomer #3	C[Si](C)(C)N1CCN=C1N(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	3963.9	Semi standard non polar	33892256
Sepimostat,4TMS,isomer #3	C[Si](C)(C)N1CCN=C1N(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	3688.0	Standard non polar	33892256
Sepimostat,4TMS,isomer #3	C[Si](C)(C)N1CCN=C1N(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	5328.4	Standard polar	33892256
Sepimostat,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3962.0	Semi standard non polar	33892256
Sepimostat,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	3677.4	Standard non polar	33892256
Sepimostat,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1	5215.3	Standard polar	33892256
Sepimostat,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3912.7	Semi standard non polar	33892256
Sepimostat,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	3675.6	Standard non polar	33892256
Sepimostat,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C)[Si](C)(C)C)C=C3)C=CC2=C1)N([Si](C)(C)C)[Si](C)(C)C	4918.7	Standard polar	33892256
Sepimostat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	4566.6	Semi standard non polar	33892256
Sepimostat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	3908.7	Standard non polar	33892256
Sepimostat,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	7171.8	Standard polar	33892256
Sepimostat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	4420.4	Semi standard non polar	33892256
Sepimostat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	3880.9	Standard non polar	33892256
Sepimostat,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1	7059.3	Standard polar	33892256
Sepimostat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NCCN1)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4361.9	Semi standard non polar	33892256
Sepimostat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NCCN1)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3740.2	Standard non polar	33892256
Sepimostat,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NCCN1)C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	6749.9	Standard polar	33892256
Sepimostat,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	4465.3	Semi standard non polar	33892256
Sepimostat,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	3800.8	Standard non polar	33892256
Sepimostat,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1	6370.5	Standard polar	33892256
Sepimostat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)[Si](C)(C)C(C)(C)C	4796.2	Semi standard non polar	33892256
Sepimostat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)[Si](C)(C)C(C)(C)C	4133.3	Standard non polar	33892256
Sepimostat,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)[Si](C)(C)C(C)(C)C	7088.7	Standard polar	33892256
Sepimostat,2TBDMS,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(NC4=NCCN4)C=C3)C=CC2=C1	4712.3	Semi standard non polar	33892256
Sepimostat,2TBDMS,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(NC4=NCCN4)C=C3)C=CC2=C1	4184.5	Standard non polar	33892256
Sepimostat,2TBDMS,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(NC4=NCCN4)C=C3)C=CC2=C1	6940.7	Standard polar	33892256
Sepimostat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4743.2	Semi standard non polar	33892256
Sepimostat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3979.7	Standard non polar	33892256
Sepimostat,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	6509.4	Standard polar	33892256
Sepimostat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4806.1	Semi standard non polar	33892256
Sepimostat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4053.5	Standard non polar	33892256
Sepimostat,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	6037.1	Standard polar	33892256
Sepimostat,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4564.7	Semi standard non polar	33892256
Sepimostat,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	3985.7	Standard non polar	33892256
Sepimostat,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	6523.9	Standard polar	33892256
Sepimostat,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4653.9	Semi standard non polar	33892256
Sepimostat,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4039.4	Standard non polar	33892256
Sepimostat,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	6196.2	Standard polar	33892256
Sepimostat,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	4513.0	Semi standard non polar	33892256
Sepimostat,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	3936.3	Standard non polar	33892256
Sepimostat,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=CC=C(C(=O)OC2=CC=C3C=C(C(=N)N)C=CC3=C2)C=C1)[Si](C)(C)C(C)(C)C	5709.3	Standard polar	33892256
Sepimostat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4884.1	Semi standard non polar	33892256
Sepimostat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4376.1	Standard non polar	33892256
Sepimostat,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4)C=C3)C=CC2=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6726.8	Standard polar	33892256
Sepimostat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NCCN1)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	4842.3	Semi standard non polar	33892256
Sepimostat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NCCN1)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	4166.0	Standard non polar	33892256
Sepimostat,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NCCN1)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	6323.8	Standard polar	33892256
Sepimostat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=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	4896.1	Semi standard non polar	33892256
Sepimostat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=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	4229.5	Standard non polar	33892256
Sepimostat,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=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	5859.6	Standard polar	33892256
Sepimostat,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(N(C4=NCCN4)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4774.3	Semi standard non polar	33892256
Sepimostat,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(N(C4=NCCN4)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4220.7	Standard non polar	33892256
Sepimostat,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(N(C4=NCCN4)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	6224.2	Standard polar	33892256
Sepimostat,3TBDMS,isomer #5	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(NC4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4807.3	Semi standard non polar	33892256
Sepimostat,3TBDMS,isomer #5	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(NC4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4263.2	Standard non polar	33892256
Sepimostat,3TBDMS,isomer #5	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(NC4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5777.2	Standard polar	33892256
Sepimostat,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4703.7	Semi standard non polar	33892256
Sepimostat,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4142.5	Standard non polar	33892256
Sepimostat,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5351.6	Standard polar	33892256
Sepimostat,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4576.3	Semi standard non polar	33892256
Sepimostat,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4112.6	Standard non polar	33892256
Sepimostat,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5622.3	Standard polar	33892256
Sepimostat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[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	4873.9	Semi standard non polar	33892256
Sepimostat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[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	4354.8	Standard non polar	33892256
Sepimostat,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(N(C4=NCCN4)[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	5964.1	Standard polar	33892256
Sepimostat,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[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	4909.8	Semi standard non polar	33892256
Sepimostat,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[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	4380.6	Standard non polar	33892256
Sepimostat,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(C1=CC=C2C=C(OC(=O)C3=CC=C(NC4=NCCN4[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	5529.7	Standard polar	33892256
Sepimostat,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1N(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	4739.1	Semi standard non polar	33892256
Sepimostat,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1N(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	4274.2	Standard non polar	33892256
Sepimostat,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1N(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	5191.4	Standard polar	33892256
Sepimostat,4TBDMS,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(N(C4=NCCN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4698.9	Semi standard non polar	33892256
Sepimostat,4TBDMS,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(N(C4=NCCN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	4307.9	Standard non polar	33892256
Sepimostat,4TBDMS,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(N(C4=NCCN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=CC2=C1	5179.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sepimostat GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1900000000-484fdddea09afdc307c5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sepimostat GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

97146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Sepimostat (HMDB0258240)

MOL for HMDB0258240 (Sepimostat)

3D MOL for HMDB0258240 (Sepimostat)

3D SDF for HMDB0258240 (Sepimostat)

3D-SDF for HMDB0258240 (Sepimostat)

PDB for HMDB0258240 (Sepimostat)

3D PDB for HMDB0258240 (Sepimostat)

SMILES for HMDB0258240 (Sepimostat)

INCHI for HMDB0258240 (Sepimostat)

Structure for HMDB0258240 (Sepimostat)

3D Structure for HMDB0258240 (Sepimostat)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra