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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:23:42 UTC

Update Date

2021-09-26 23:04:01 UTC

HMDB ID

HMDB0251780

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Emricasan

Description

Emricasan belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a significant number of articles have been published on Emricasan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Emricasan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Emricasan 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


  Mrv1652309112111232D          

 40 41  0  0  0  0            999 V2000
   -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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   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
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5559    0.3020    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 17 23  1  0  0  0  0
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  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END

HMDB0251780
     RDKit          3D
Emricasan
 67 68  0  0  0  0  0  0  0  0999 V2000
    0.1063   -1.4228   -3.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -1.3594   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.0247   -1.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -0.0111   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -1.0333   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.2409   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    2.2773   -0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    1.2348   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    2.3288    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    3.5474    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    4.6178    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834    4.4751    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    3.2556    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375    2.1949    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    0.9204    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    0.4696   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    1.1423    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3496    0.2216    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.5736    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.3605    3.0879 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7797    2.6069    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    3.5977    0.7214 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.2864    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    0.9624    0.3473 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -0.9837   -4.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4756    3.9823    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
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 39 40  1  0
 14  9  1  0
 39 31  1  0
  1 41  1  0
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  8 46  1  0
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 26 64  1  0
 29 65  1  0
 29 66  1  0
 36 67  1  0
M  END


  Mrv1652309112111232D          

 40 41  0  0  0  0            999 V2000
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251780

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)

> <INCHI_KEY>
SCVHJVCATBPIHN-UHFFFAOYSA-N

> <FORMULA>
C26H27F4N3O7

> <MOLECULAR_WEIGHT>
569.51

> <EXACT_MASS>
569.178512873

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.08419153233078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[(2-tert-butylphenyl)carbamoyl]formamido}propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.418093535333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.54497030730237

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5130199548133505

> <JCHEM_PKA_STRONGEST_BASIC>
-4.315304630890405

> <JCHEM_POLAR_SURFACE_AREA>
150.9

> <JCHEM_REFRACTIVITY>
132.3908

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[(2-tert-butylphenyl)carbamoyl]formamido}propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251780
     RDKit          3D
Emricasan
 67 68  0  0  0  0  0  0  0  0999 V2000
    0.1063   -1.4228   -3.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -1.3594   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.0247   -1.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -0.0111   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -1.0333   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.2409   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    2.2773   -0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    1.2348   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    2.3288    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    3.5474    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    4.6178    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834    4.4751    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    3.2556    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375    2.1949    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    0.9204    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    0.4696   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    1.1423    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -0.2022    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   -1.5321   -2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.6349   -2.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -2.7332   -1.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -2.8929   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -4.3613   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -4.8031   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -5.2240    0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -4.7619   -1.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -2.1463   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -1.8314    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -1.8351    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -1.0661    1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.2216    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.5736    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.3605    3.0879 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.9074    2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.2436    3.3912 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    2.9248    2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    2.6069    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    3.5977    0.7214 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.2864    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    0.9624    0.3473 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -0.9837   -4.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -2.4622   -4.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -0.8361   -4.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -2.1570   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7718   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    0.2673   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    3.7205    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    5.5551    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    5.3134    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7140    3.2071    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416    0.5240   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.1309   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -0.6185   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    0.2123    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1940    1.3169    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6773    1.9635    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -1.1179    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783    0.0498    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173   -0.4472    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -3.4779   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -2.4579   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -4.8390   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -4.8232   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558   -5.5816   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -2.7272    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -1.2789   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    3.9823    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 14  9  1  0
 39 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  1  0
 29 65  1  0
 29 66  1  0
 36 67  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0     -14.670  -0.770   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0     -17.338  -2.310   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0     -14.670  -6.930   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0     -12.003  -5.390   0.000  0.00  0.00           F+0
HETATM   25  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.231  -2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.771   0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   17                                                            
CONECT   24   16                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0251780
HETATM    1  C1  UNL     1       0.106  -1.423  -3.960  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.399  -1.359  -2.461  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.028  -0.025  -1.999  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.249  -0.011  -1.304  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.925  -1.033  -1.108  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.820   1.241  -0.749  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.128   2.277  -0.864  1.00  0.00           O  
HETATM    8  N2  UNL     1      -3.086   1.235  -0.128  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.724   2.329   0.447  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.127   3.547   0.638  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.808   4.618   1.258  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.083   4.475   1.693  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.692   3.256   1.506  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.037   2.195   0.897  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.744   0.920   0.733  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.876   0.470  -0.706  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.207   1.142   1.195  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.243  -0.202   1.589  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.828  -1.532  -2.171  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.649  -0.635  -2.448  1.00  0.00           O  
HETATM   21  N3  UNL     1       2.302  -2.733  -1.556  1.00  0.00           N  
HETATM   22  C16 UNL     1       3.732  -2.893  -1.295  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.973  -4.361  -1.165  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.343  -4.803  -0.883  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.661  -5.224   0.239  1.00  0.00           O  
HETATM   26  O5  UNL     1       6.329  -4.762  -1.891  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.081  -2.146  -0.024  1.00  0.00           C  
HETATM   28  O6  UNL     1       3.144  -1.831   0.675  1.00  0.00           O  
HETATM   29  C20 UNL     1       5.465  -1.835   0.298  1.00  0.00           C  
HETATM   30  O7  UNL     1       5.748  -1.066   1.417  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.350   0.222   1.672  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.258   0.574   2.448  1.00  0.00           C  
HETATM   33  F1  UNL     1       3.511  -0.360   3.088  1.00  0.00           F  
HETATM   34  C23 UNL     1       3.946   1.907   2.626  1.00  0.00           C  
HETATM   35  F2  UNL     1       2.864   2.244   3.391  1.00  0.00           F  
HETATM   36  C24 UNL     1       4.666   2.925   2.071  1.00  0.00           C  
HETATM   37  C25 UNL     1       5.780   2.607   1.282  1.00  0.00           C  
HETATM   38  F3  UNL     1       6.518   3.598   0.721  1.00  0.00           F  
HETATM   39  C26 UNL     1       6.079   1.286   1.112  1.00  0.00           C  
HETATM   40  F4  UNL     1       7.161   0.962   0.347  1.00  0.00           F  
HETATM   41  H1  UNL     1       0.910  -0.984  -4.550  1.00  0.00           H  
HETATM   42  H2  UNL     1      -0.145  -2.462  -4.211  1.00  0.00           H  
HETATM   43  H3  UNL     1      -0.827  -0.836  -4.111  1.00  0.00           H  
HETATM   44  H4  UNL     1      -0.238  -2.157  -2.009  1.00  0.00           H  
HETATM   45  H5  UNL     1       0.581   0.772  -2.224  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.547   0.267  -0.132  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.111   3.721   0.323  1.00  0.00           H  
HETATM   48  H8  UNL     1      -3.244   5.555   1.368  1.00  0.00           H  
HETATM   49  H9  UNL     1      -5.564   5.313   2.160  1.00  0.00           H  
HETATM   50  H10 UNL     1      -6.714   3.207   1.881  1.00  0.00           H  
HETATM   51  H11 UNL     1      -6.942   0.524  -0.996  1.00  0.00           H  
HETATM   52  H12 UNL     1      -5.344   1.131  -1.419  1.00  0.00           H  
HETATM   53  H13 UNL     1      -5.620  -0.618  -0.844  1.00  0.00           H  
HETATM   54  H14 UNL     1      -7.796   0.212   0.926  1.00  0.00           H  
HETATM   55  H15 UNL     1      -7.194   1.317   2.268  1.00  0.00           H  
HETATM   56  H16 UNL     1      -7.677   1.964   0.665  1.00  0.00           H  
HETATM   57  H17 UNL     1      -5.086  -1.118   0.968  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.278   0.050   2.061  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.017  -0.447   2.355  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.632  -3.478  -1.294  1.00  0.00           H  
HETATM   61  H21 UNL     1       4.345  -2.458  -2.077  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.677  -4.839  -2.152  1.00  0.00           H  
HETATM   63  H23 UNL     1       3.237  -4.823  -0.428  1.00  0.00           H  
HETATM   64  H24 UNL     1       6.356  -5.582  -2.501  1.00  0.00           H  
HETATM   65  H25 UNL     1       6.162  -2.727   0.323  1.00  0.00           H  
HETATM   66  H26 UNL     1       5.856  -1.279  -0.648  1.00  0.00           H  
HETATM   67  H27 UNL     1       4.476   3.982   2.172  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   19   44
CONECT    3    4   45
CONECT    4    5    5    6
CONECT    6    7    7    8
CONECT    8    9   46
CONECT    9   10   10   14
CONECT   10   11   47
CONECT   11   12   12   48
CONECT   12   13   49
CONECT   13   14   14   50
CONECT   14   15
CONECT   15   16   17   18
CONECT   16   51   52   53
CONECT   17   54   55   56
CONECT   18   57   58   59
CONECT   19   20   20   21
CONECT   21   22   60
CONECT   22   23   27   61
CONECT   23   24   62   63
CONECT   24   25   25   26
CONECT   26   64
CONECT   27   28   28   29
CONECT   29   30   65   66
CONECT   30   31
CONECT   31   32   32   39
CONECT   32   33   34
CONECT   34   35   36   36
CONECT   36   37   67
CONECT   37   38   39   39
CONECT   39   40
END

HMDB0251780
     RDKit          3D
Emricasan
 67 68  0  0  0  0  0  0  0  0999 V2000
    0.1063   -1.4228   -3.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -1.3594   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.0247   -1.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -0.0111   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -1.0333   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.2409   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    2.2773   -0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    1.2348   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    2.3288    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    3.5474    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    4.6178    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834    4.4751    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    3.2556    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375    2.1949    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    0.9204    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    0.4696   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    1.1423    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -0.2022    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   -1.5321   -2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.6349   -2.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -2.7332   -1.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -2.8929   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -4.3613   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -4.8031   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -5.2240    0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -4.7619   -1.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -2.1463   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -1.8314    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -1.8351    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -1.0661    1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.2216    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.5736    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.3605    3.0879 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.9074    2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.2436    3.3912 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    2.9248    2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    2.6069    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    3.5977    0.7214 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.2864    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    0.9624    0.3473 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -0.9837   -4.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -2.4622   -4.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -0.8361   -4.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -2.1570   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7718   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    0.2673   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    3.7205    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    5.5551    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    5.3134    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7140    3.2071    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9416    0.5240   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.1309   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -0.6185   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    0.2123    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1940    1.3169    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6773    1.9635    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -1.1179    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783    0.0498    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173   -0.4472    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -3.4779   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -2.4579   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -4.8390   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -4.8232   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558   -5.5816   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -2.7272    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -1.2789   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    3.9823    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 14  9  1  0
 39 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  1  0
 29 65  1  0
 29 66  1  0
 36 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇F₄N₃O₇

Average Molecular Weight

569.51

Monoisotopic Molecular Weight

569.178512873

IUPAC Name

3-(2-{[(2-tert-butylphenyl)carbamoyl]formamido}propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

Traditional Name

3-(2-{[(2-tert-butylphenyl)carbamoyl]formamido}propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F

InChI Identifier

InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)

InChI Key

SCVHJVCATBPIHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Anilide
Phenylpropane
Phenoxy compound
N-arylamide
Phenol ether
Gamma-keto acid
Halobenzene
Fluorobenzene
Alkyl aryl ether
Benzenoid
Monosaccharide
Keto acid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Secondary carboxylic acid amide
Ketone
Carboxamide group
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.48	ALOGPS
logP	3.42	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	132.39 m³·mol⁻¹	ChemAxon
Polarizability	52.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	224.678	30932474
DeepCCS	[M-H]-	222.283	30932474
DeepCCS	[M-2H]-	255.167	30932474
DeepCCS	[M+Na]+	230.591	30932474
AllCCS	[M+H]+	225.6	32859911
AllCCS	[M+H-H2O]+	224.2	32859911
AllCCS	[M+NH4]+	226.8	32859911
AllCCS	[M+Na]+	227.1	32859911
AllCCS	[M-H]-	222.2	32859911
AllCCS	[M+Na-2H]-	223.6	32859911
AllCCS	[M+HCOO]-	225.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Emricasan	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3925.4	Standard polar	33892256
Emricasan	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F	2641.5	Standard non polar	33892256
Emricasan	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3666.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Emricasan,2TMS,isomer #1	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3808.6	Semi standard non polar	33892256
Emricasan,2TMS,isomer #1	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3279.7	Standard non polar	33892256
Emricasan,2TMS,isomer #1	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	5078.2	Standard polar	33892256
Emricasan,2TMS,isomer #10	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3594.2	Semi standard non polar	33892256
Emricasan,2TMS,isomer #10	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3291.5	Standard non polar	33892256
Emricasan,2TMS,isomer #10	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4644.4	Standard polar	33892256
Emricasan,2TMS,isomer #11	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3769.0	Semi standard non polar	33892256
Emricasan,2TMS,isomer #11	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3258.4	Standard non polar	33892256
Emricasan,2TMS,isomer #11	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	5028.5	Standard polar	33892256
Emricasan,2TMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3743.6	Semi standard non polar	33892256
Emricasan,2TMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3335.8	Standard non polar	33892256
Emricasan,2TMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4707.5	Standard polar	33892256
Emricasan,2TMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3569.9	Semi standard non polar	33892256
Emricasan,2TMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3358.1	Standard non polar	33892256
Emricasan,2TMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4417.4	Standard polar	33892256
Emricasan,2TMS,isomer #14	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3589.8	Semi standard non polar	33892256
Emricasan,2TMS,isomer #14	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3337.5	Standard non polar	33892256
Emricasan,2TMS,isomer #14	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	4503.1	Standard polar	33892256
Emricasan,2TMS,isomer #2	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3765.3	Semi standard non polar	33892256
Emricasan,2TMS,isomer #2	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3261.6	Standard non polar	33892256
Emricasan,2TMS,isomer #2	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	5001.7	Standard polar	33892256
Emricasan,2TMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3680.6	Semi standard non polar	33892256
Emricasan,2TMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3324.6	Standard non polar	33892256
Emricasan,2TMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4685.3	Standard polar	33892256
Emricasan,2TMS,isomer #4	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3572.8	Semi standard non polar	33892256
Emricasan,2TMS,isomer #4	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3316.0	Standard non polar	33892256
Emricasan,2TMS,isomer #4	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	4491.7	Standard polar	33892256
Emricasan,2TMS,isomer #5	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3747.2	Semi standard non polar	33892256
Emricasan,2TMS,isomer #5	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3323.0	Standard non polar	33892256
Emricasan,2TMS,isomer #5	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	4867.4	Standard polar	33892256
Emricasan,2TMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3760.6	Semi standard non polar	33892256
Emricasan,2TMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3249.7	Standard non polar	33892256
Emricasan,2TMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4879.9	Standard polar	33892256
Emricasan,2TMS,isomer #7	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3645.9	Semi standard non polar	33892256
Emricasan,2TMS,isomer #7	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3281.0	Standard non polar	33892256
Emricasan,2TMS,isomer #7	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4689.9	Standard polar	33892256
Emricasan,2TMS,isomer #8	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3796.4	Semi standard non polar	33892256
Emricasan,2TMS,isomer #8	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3244.8	Standard non polar	33892256
Emricasan,2TMS,isomer #8	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	5041.9	Standard polar	33892256
Emricasan,2TMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3727.7	Semi standard non polar	33892256
Emricasan,2TMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3276.1	Standard non polar	33892256
Emricasan,2TMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4835.1	Standard polar	33892256
Emricasan,3TMS,isomer #1	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3730.5	Semi standard non polar	33892256
Emricasan,3TMS,isomer #1	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3270.0	Standard non polar	33892256
Emricasan,3TMS,isomer #1	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4586.3	Standard polar	33892256
Emricasan,3TMS,isomer #10	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3775.6	Semi standard non polar	33892256
Emricasan,3TMS,isomer #10	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3231.3	Standard non polar	33892256
Emricasan,3TMS,isomer #10	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4549.8	Standard polar	33892256
Emricasan,3TMS,isomer #11	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3649.2	Semi standard non polar	33892256
Emricasan,3TMS,isomer #11	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3301.9	Standard non polar	33892256
Emricasan,3TMS,isomer #11	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4319.7	Standard polar	33892256
Emricasan,3TMS,isomer #12	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3666.7	Semi standard non polar	33892256
Emricasan,3TMS,isomer #12	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3277.8	Standard non polar	33892256
Emricasan,3TMS,isomer #12	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4367.1	Standard polar	33892256
Emricasan,3TMS,isomer #13	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3742.2	Semi standard non polar	33892256
Emricasan,3TMS,isomer #13	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3262.9	Standard non polar	33892256
Emricasan,3TMS,isomer #13	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4555.0	Standard polar	33892256
Emricasan,3TMS,isomer #14	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3594.2	Semi standard non polar	33892256
Emricasan,3TMS,isomer #14	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3334.7	Standard non polar	33892256
Emricasan,3TMS,isomer #14	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4287.9	Standard polar	33892256
Emricasan,3TMS,isomer #15	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3606.3	Semi standard non polar	33892256
Emricasan,3TMS,isomer #15	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3310.9	Standard non polar	33892256
Emricasan,3TMS,isomer #15	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4368.7	Standard polar	33892256
Emricasan,3TMS,isomer #16	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3585.3	Semi standard non polar	33892256
Emricasan,3TMS,isomer #16	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3412.7	Standard non polar	33892256
Emricasan,3TMS,isomer #16	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4160.5	Standard polar	33892256
Emricasan,3TMS,isomer #2	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3648.9	Semi standard non polar	33892256
Emricasan,3TMS,isomer #2	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3307.1	Standard non polar	33892256
Emricasan,3TMS,isomer #2	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4406.7	Standard polar	33892256
Emricasan,3TMS,isomer #3	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3765.9	Semi standard non polar	33892256
Emricasan,3TMS,isomer #3	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3264.3	Standard non polar	33892256
Emricasan,3TMS,isomer #3	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4711.3	Standard polar	33892256
Emricasan,3TMS,isomer #4	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3668.8	Semi standard non polar	33892256
Emricasan,3TMS,isomer #4	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3266.7	Standard non polar	33892256
Emricasan,3TMS,isomer #4	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4522.4	Standard polar	33892256
Emricasan,3TMS,isomer #5	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3568.2	Semi standard non polar	33892256
Emricasan,3TMS,isomer #5	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	3300.5	Standard non polar	33892256
Emricasan,3TMS,isomer #5	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C	4344.5	Standard polar	33892256
Emricasan,3TMS,isomer #6	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3708.8	Semi standard non polar	33892256
Emricasan,3TMS,isomer #6	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3270.0	Standard non polar	33892256
Emricasan,3TMS,isomer #6	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4679.9	Standard polar	33892256
Emricasan,3TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3688.8	Semi standard non polar	33892256
Emricasan,3TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3369.4	Standard non polar	33892256
Emricasan,3TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4395.7	Standard polar	33892256
Emricasan,3TMS,isomer #8	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3544.6	Semi standard non polar	33892256
Emricasan,3TMS,isomer #8	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3392.7	Standard non polar	33892256
Emricasan,3TMS,isomer #8	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4130.1	Standard polar	33892256
Emricasan,3TMS,isomer #9	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3559.7	Semi standard non polar	33892256
Emricasan,3TMS,isomer #9	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	3390.5	Standard non polar	33892256
Emricasan,3TMS,isomer #9	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C	4205.8	Standard polar	33892256
Emricasan,4TMS,isomer #1	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3753.8	Semi standard non polar	33892256
Emricasan,4TMS,isomer #1	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3269.8	Standard non polar	33892256
Emricasan,4TMS,isomer #1	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4324.6	Standard polar	33892256
Emricasan,4TMS,isomer #2	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3649.2	Semi standard non polar	33892256
Emricasan,4TMS,isomer #2	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3334.7	Standard non polar	33892256
Emricasan,4TMS,isomer #2	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4107.7	Standard polar	33892256
Emricasan,4TMS,isomer #3	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3654.1	Semi standard non polar	33892256
Emricasan,4TMS,isomer #3	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3308.8	Standard non polar	33892256
Emricasan,4TMS,isomer #3	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4147.6	Standard polar	33892256
Emricasan,4TMS,isomer #4	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3700.2	Semi standard non polar	33892256
Emricasan,4TMS,isomer #4	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	3276.3	Standard non polar	33892256
Emricasan,4TMS,isomer #4	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C	4306.7	Standard polar	33892256
Emricasan,4TMS,isomer #5	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3574.0	Semi standard non polar	33892256
Emricasan,4TMS,isomer #5	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3343.0	Standard non polar	33892256
Emricasan,4TMS,isomer #5	CC(C(=O)NC(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4059.3	Standard polar	33892256
Emricasan,4TMS,isomer #6	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3587.9	Semi standard non polar	33892256
Emricasan,4TMS,isomer #6	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	3333.3	Standard non polar	33892256
Emricasan,4TMS,isomer #6	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C	4126.9	Standard polar	33892256
Emricasan,4TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3570.5	Semi standard non polar	33892256
Emricasan,4TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3451.4	Standard non polar	33892256
Emricasan,4TMS,isomer #7	CC(C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3943.6	Standard polar	33892256
Emricasan,4TMS,isomer #8	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3690.8	Semi standard non polar	33892256
Emricasan,4TMS,isomer #8	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3325.8	Standard non polar	33892256
Emricasan,4TMS,isomer #8	CC(C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4086.4	Standard polar	33892256
Emricasan,4TMS,isomer #9	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3628.1	Semi standard non polar	33892256
Emricasan,4TMS,isomer #9	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3352.4	Standard non polar	33892256
Emricasan,4TMS,isomer #9	CC(C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4093.3	Standard polar	33892256
Emricasan,2TBDMS,isomer #1	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4250.6	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #1	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3570.8	Standard non polar	33892256
Emricasan,2TBDMS,isomer #1	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	5028.9	Standard polar	33892256
Emricasan,2TBDMS,isomer #10	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4034.8	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #10	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3629.3	Standard non polar	33892256
Emricasan,2TBDMS,isomer #10	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4650.0	Standard polar	33892256
Emricasan,2TBDMS,isomer #11	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4194.2	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #11	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3617.1	Standard non polar	33892256
Emricasan,2TBDMS,isomer #11	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4981.3	Standard polar	33892256
Emricasan,2TBDMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	4182.1	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	3661.2	Standard non polar	33892256
Emricasan,2TBDMS,isomer #12	CC(C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	4711.5	Standard polar	33892256
Emricasan,2TBDMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4019.1	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3686.3	Standard non polar	33892256
Emricasan,2TBDMS,isomer #13	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4466.8	Standard polar	33892256
Emricasan,2TBDMS,isomer #14	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4051.5	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #14	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	3658.2	Standard non polar	33892256
Emricasan,2TBDMS,isomer #14	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4531.7	Standard polar	33892256
Emricasan,2TBDMS,isomer #2	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4199.2	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #2	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3586.8	Standard non polar	33892256
Emricasan,2TBDMS,isomer #2	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4964.4	Standard polar	33892256
Emricasan,2TBDMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	4145.8	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	3665.6	Standard non polar	33892256
Emricasan,2TBDMS,isomer #3	CC(C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	4687.9	Standard polar	33892256
Emricasan,2TBDMS,isomer #4	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3999.7	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #4	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	3639.0	Standard non polar	33892256
Emricasan,2TBDMS,isomer #4	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F	4520.2	Standard polar	33892256
Emricasan,2TBDMS,isomer #5	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4211.2	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #5	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	3635.7	Standard non polar	33892256
Emricasan,2TBDMS,isomer #5	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)COC1=C(F)C(F)=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4837.5	Standard polar	33892256
Emricasan,2TBDMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	4188.0	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	3601.9	Standard non polar	33892256
Emricasan,2TBDMS,isomer #6	CC(C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	4863.8	Standard polar	33892256
Emricasan,2TBDMS,isomer #7	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4082.0	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #7	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	3586.9	Standard non polar	33892256
Emricasan,2TBDMS,isomer #7	CC(NC(=O)C(=O)N(C1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C	4692.4	Standard polar	33892256
Emricasan,2TBDMS,isomer #8	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4221.4	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #8	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.2	Standard non polar	33892256
Emricasan,2TBDMS,isomer #8	CC(NC(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)C(=O)N(C(CC(=O)O)=C(COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4981.1	Standard polar	33892256
Emricasan,2TBDMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	4168.5	Semi standard non polar	33892256
Emricasan,2TBDMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	3648.6	Standard non polar	33892256
Emricasan,2TBDMS,isomer #9	CC(C(=O)NC(CC(=O)O)C(=COC1=C(F)C(F)=CC(F)=C1F)O[Si](C)(C)C(C)(C)C)N(C(=O)C(=O)NC1=CC=CC=C1C(C)(C)C)[Si](C)(C)C(C)(C)C	4820.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emricasan GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emricasan 10V, Positive-QTOF	splash10-0fdk-0290060000-8b8e50102cff9f528a81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emricasan 20V, Positive-QTOF	splash10-0ugj-1930000000-a0e71e39fc474921d9ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emricasan 40V, Positive-QTOF	splash10-0v00-1930000000-a0cb8cbfd76b1aa5e55a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emricasan 10V, Negative-QTOF	splash10-014i-0142090000-5eda0845bab847930c6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emricasan 20V, Negative-QTOF	splash10-000y-2339020000-6340471e718d738f5558	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emricasan 40V, Negative-QTOF	splash10-01oy-9732000000-76d5cf06ebe7e76bdcc5	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

8005237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Emricasan

METLIN ID

Not Available

PubChem Compound

9829502

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 Emricasan (HMDB0251780)

MOL for HMDB0251780 (Emricasan)

3D MOL for HMDB0251780 (Emricasan)

3D SDF for HMDB0251780 (Emricasan)

3D-SDF for HMDB0251780 (Emricasan)

PDB for HMDB0251780 (Emricasan)

3D PDB for HMDB0251780 (Emricasan)

SMILES for HMDB0251780 (Emricasan)

INCHI for HMDB0251780 (Emricasan)

Structure for HMDB0251780 (Emricasan)

3D Structure for HMDB0251780 (Emricasan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra