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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:23:57 UTC

Update Date

2021-09-26 23:04:01 UTC

HMDB ID

HMDB0251784

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enalkiren

Description

Enalkiren 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 small amount of articles have been published on Enalkiren. This compound has been identified in human blood as reported by (PMID: 31557052 ). Enalkiren is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Enalkiren 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

  Mrv1652309112111242D          

 47 49  0  0  0  0            999 V2000
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -6.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -5.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -5.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8921   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -8.5049    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 18 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 47  1  0  0  0  0
M  END

HMDB0251784
     RDKit          3D
Enalkiren
103105  0  0  0  0  0  0  0  0999 V2000
   -3.7354    7.0005    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    5.9594    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    4.6311    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    3.7419    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    2.4122    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    1.9559   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    0.5577   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -0.4064   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -1.7103   -0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -2.7184    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -2.5673    1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -4.0134   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8040   -5.2263    1.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -0.1284   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3283    0.9479   -0.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.9952   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    2.0312   -2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    3.4294   -1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    4.4335   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    5.6336   -2.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    5.4029   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    4.0792   -0.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.8929   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    1.5365    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    0.1426   -0.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.0572    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -1.2955    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.6544    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.6452    3.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.2754    4.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0432   -3.0597    3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -2.2449    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1390   -1.1952   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
M  END

  Mrv1652309112111242D          

 47 49  0  0  0  0            999 V2000
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -6.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -5.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -5.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8921   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -8.5049    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 18 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251784

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)

> <INCHI_KEY>
KQXVERRYBYGQJZ-UHFFFAOYSA-N

> <FORMULA>
C35H56N6O6

> <MOLECULAR_WEIGHT>
656.869

> <EXACT_MASS>
656.426133547

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.34747800893254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7491089343333306

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.53029623295437

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.032070538056276

> <JCHEM_PKA_STRONGEST_BASIC>
9.579912115984543

> <JCHEM_POLAR_SURFACE_AREA>
191.69

> <JCHEM_REFRACTIVITY>
180.15780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251784
     RDKit          3D
Enalkiren
103105  0  0  0  0  0  0  0  0999 V2000
   -3.7354    7.0005    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    5.9594    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    4.6311    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    3.7419    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    2.4122    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    1.9559   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    0.5577   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -0.4064   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -1.7103   -0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -2.7184    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -2.5673    1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -4.0134   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -4.9294    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -4.3389    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -6.2156   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -5.2263    1.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -0.1284   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -1.0199   -1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    0.9479   -0.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.9952   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    2.0312   -2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    3.4294   -1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    4.4335   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    5.6336   -2.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    5.4029   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    4.0792   -0.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.8929   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    1.5365    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    0.1426   -0.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.0572    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -1.2955    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.6544    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.6452    3.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.2754    4.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.7043    4.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -3.0597    3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -2.2449    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.2373   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    1.5968   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.1744   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579   -1.0646   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304    0.8853   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279    0.2491   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    1.0665   -3.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390   -1.1952   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    2.8811   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    4.1983   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    7.9395    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    7.2244   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    6.8801   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    4.0567    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    1.6718    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.4826   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835    0.1891   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -0.4259    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -1.8317   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -4.5262   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -3.7659   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -5.1397    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171   -3.5327    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619   -3.9596    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332   -7.0310    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -6.4708   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703   -6.0658   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -4.8293    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949   -4.7278    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    1.6539    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.0059   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.8046   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.8054   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    4.3264   -3.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    6.2034   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    3.6496    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.3671   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    0.7900    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -2.2160    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -1.2158    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -2.5473    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.4654    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.2858    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -0.6923    4.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0987    5.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -3.3067    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026   -3.0207    5.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -4.1159    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -3.0626    3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -2.8634    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -1.4002    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -0.4028   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    2.0882   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    0.8027    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -1.0336    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9079    0.8158   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    1.9455   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.3115   -3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    2.1153   -3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    0.7769   -4.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6827    0.8846   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -1.3717   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217   -1.4608   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -1.7974   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    2.5495   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    4.8833   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 30 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
  6 46  1  0
 46 47  2  0
 47  3  1  0
 26 22  1  0
 37 32  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  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       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.669 -13.860   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.596 -12.176   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.566 -11.032   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.336  -9.698   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.842 -10.018   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      14.670 -14.630   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      18.672 -13.860   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.545 -10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.465 -10.010   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      20.005  -8.470   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.763 -15.876   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   46                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    7   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   18   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36                                                            
CONECT   38   28   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46    6                                                            
CONECT   47    5                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

COMPND    HMDB0251784
HETATM    1  C1  UNL     1      -3.735   7.001   0.108  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.290   5.959   0.858  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.336   4.631   0.487  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.933   3.742   1.353  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.000   2.412   1.009  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.476   1.956  -0.192  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.606   0.558  -0.615  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.542  -0.406  -0.162  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.980  -1.710  -0.728  1.00  0.00           N  
HETATM   10  C8  UNL     1      -4.512  -2.718   0.077  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.648  -2.567   1.303  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.933  -4.013  -0.531  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.652  -4.929   0.403  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.922  -4.339   0.937  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.013  -6.216  -0.358  1.00  0.00           C  
HETATM   16  N2  UNL     1      -4.804  -5.226   1.555  1.00  0.00           N  
HETATM   17  C13 UNL     1      -2.200  -0.128  -0.674  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.754  -1.020  -1.513  1.00  0.00           O  
HETATM   19  N3  UNL     1      -1.328   0.948  -0.395  1.00  0.00           N  
HETATM   20  C14 UNL     1      -0.056   0.995  -1.039  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.130   2.031  -2.084  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.009   3.429  -1.714  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.167   4.433  -2.684  1.00  0.00           C  
HETATM   24  N4  UNL     1       0.012   5.634  -2.103  1.00  0.00           N  
HETATM   25  C18 UNL     1      -0.255   5.403  -0.801  1.00  0.00           C  
HETATM   26  N5  UNL     1      -0.265   4.079  -0.584  1.00  0.00           N  
HETATM   27  C19 UNL     1       1.132   0.893  -0.114  1.00  0.00           C  
HETATM   28  O4  UNL     1       1.013   1.536   0.967  1.00  0.00           O  
HETATM   29  N6  UNL     1       2.260   0.143  -0.460  1.00  0.00           N  
HETATM   30  C20 UNL     1       3.494  -0.057   0.225  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.722  -1.295   0.976  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.859  -1.654   2.106  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.813  -0.645   3.232  1.00  0.00           C  
HETATM   34  C24 UNL     1       2.150  -1.275   4.427  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.765  -2.704   4.279  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.043  -3.060   3.032  1.00  0.00           C  
HETATM   37  C27 UNL     1       1.520  -2.245   1.817  1.00  0.00           C  
HETATM   38  C28 UNL     1       4.564   0.237  -0.835  1.00  0.00           C  
HETATM   39  O5  UNL     1       4.307   1.597  -1.172  1.00  0.00           O  
HETATM   40  C29 UNL     1       5.970   0.174  -0.359  1.00  0.00           C  
HETATM   41  O6  UNL     1       6.458  -1.065  -0.042  1.00  0.00           O  
HETATM   42  C30 UNL     1       6.830   0.885  -1.396  1.00  0.00           C  
HETATM   43  C31 UNL     1       6.728   0.249  -2.747  1.00  0.00           C  
HETATM   44  C32 UNL     1       7.632   1.067  -3.680  1.00  0.00           C  
HETATM   45  C33 UNL     1       7.139  -1.195  -2.708  1.00  0.00           C  
HETATM   46  C34 UNL     1      -3.884   2.881  -1.029  1.00  0.00           C  
HETATM   47  C35 UNL     1      -3.815   4.198  -0.695  1.00  0.00           C  
HETATM   48  H1  UNL     1      -3.811   7.939   0.727  1.00  0.00           H  
HETATM   49  H2  UNL     1      -4.323   7.224  -0.821  1.00  0.00           H  
HETATM   50  H3  UNL     1      -2.669   6.880  -0.138  1.00  0.00           H  
HETATM   51  H4  UNL     1      -5.359   4.057   2.303  1.00  0.00           H  
HETATM   52  H5  UNL     1      -5.458   1.672   1.656  1.00  0.00           H  
HETATM   53  H6  UNL     1      -4.779   0.483  -1.722  1.00  0.00           H  
HETATM   54  H7  UNL     1      -5.584   0.189  -0.176  1.00  0.00           H  
HETATM   55  H8  UNL     1      -3.561  -0.426   0.925  1.00  0.00           H  
HETATM   56  H9  UNL     1      -3.872  -1.832  -1.751  1.00  0.00           H  
HETATM   57  H10 UNL     1      -4.040  -4.526  -0.972  1.00  0.00           H  
HETATM   58  H11 UNL     1      -5.581  -3.766  -1.401  1.00  0.00           H  
HETATM   59  H12 UNL     1      -7.692  -5.140   0.977  1.00  0.00           H  
HETATM   60  H13 UNL     1      -7.317  -3.533   0.303  1.00  0.00           H  
HETATM   61  H14 UNL     1      -6.762  -3.960   1.992  1.00  0.00           H  
HETATM   62  H15 UNL     1      -6.233  -7.031   0.344  1.00  0.00           H  
HETATM   63  H16 UNL     1      -5.081  -6.471  -0.936  1.00  0.00           H  
HETATM   64  H17 UNL     1      -6.870  -6.066  -1.014  1.00  0.00           H  
HETATM   65  H18 UNL     1      -3.856  -4.829   1.402  1.00  0.00           H  
HETATM   66  H19 UNL     1      -5.195  -4.728   2.374  1.00  0.00           H  
HETATM   67  H20 UNL     1      -1.665   1.654   0.286  1.00  0.00           H  
HETATM   68  H21 UNL     1       0.022   0.006  -1.622  1.00  0.00           H  
HETATM   69  H22 UNL     1       1.102   1.805  -2.597  1.00  0.00           H  
HETATM   70  H23 UNL     1      -0.642   1.805  -2.883  1.00  0.00           H  
HETATM   71  H24 UNL     1       0.388   4.326  -3.735  1.00  0.00           H  
HETATM   72  H25 UNL     1      -0.418   6.203  -0.090  1.00  0.00           H  
HETATM   73  H26 UNL     1      -0.450   3.650   0.335  1.00  0.00           H  
HETATM   74  H27 UNL     1       2.186  -0.367  -1.404  1.00  0.00           H  
HETATM   75  H28 UNL     1       3.604   0.790   0.973  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.810  -2.216   0.321  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.793  -1.216   1.386  1.00  0.00           H  
HETATM   78  H31 UNL     1       3.405  -2.547   2.640  1.00  0.00           H  
HETATM   79  H32 UNL     1       3.889  -0.465   3.529  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.298   0.286   2.994  1.00  0.00           H  
HETATM   81  H34 UNL     1       1.204  -0.692   4.638  1.00  0.00           H  
HETATM   82  H35 UNL     1       2.783  -1.099   5.342  1.00  0.00           H  
HETATM   83  H36 UNL     1       2.715  -3.307   4.391  1.00  0.00           H  
HETATM   84  H37 UNL     1       1.103  -3.021   5.141  1.00  0.00           H  
HETATM   85  H38 UNL     1       1.363  -4.116   2.776  1.00  0.00           H  
HETATM   86  H39 UNL     1      -0.034  -3.063   3.142  1.00  0.00           H  
HETATM   87  H40 UNL     1       1.501  -2.863   0.921  1.00  0.00           H  
HETATM   88  H41 UNL     1       0.788  -1.400   1.690  1.00  0.00           H  
HETATM   89  H42 UNL     1       4.387  -0.403  -1.729  1.00  0.00           H  
HETATM   90  H43 UNL     1       4.505   2.088  -0.339  1.00  0.00           H  
HETATM   91  H44 UNL     1       6.070   0.803   0.566  1.00  0.00           H  
HETATM   92  H45 UNL     1       7.279  -1.034   0.524  1.00  0.00           H  
HETATM   93  H46 UNL     1       7.908   0.816  -1.080  1.00  0.00           H  
HETATM   94  H47 UNL     1       6.566   1.946  -1.406  1.00  0.00           H  
HETATM   95  H48 UNL     1       5.721   0.312  -3.188  1.00  0.00           H  
HETATM   96  H49 UNL     1       7.330   2.115  -3.549  1.00  0.00           H  
HETATM   97  H50 UNL     1       7.326   0.777  -4.719  1.00  0.00           H  
HETATM   98  H51 UNL     1       8.683   0.885  -3.471  1.00  0.00           H  
HETATM   99  H52 UNL     1       7.852  -1.372  -1.897  1.00  0.00           H  
HETATM  100  H53 UNL     1       7.522  -1.461  -3.726  1.00  0.00           H  
HETATM  101  H54 UNL     1       6.192  -1.797  -2.600  1.00  0.00           H  
HETATM  102  H55 UNL     1      -3.469   2.550  -1.966  1.00  0.00           H  
HETATM  103  H56 UNL     1      -3.327   4.883  -1.407  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   51
CONECT    5    6    6   52
CONECT    6    7   46
CONECT    7    8   53   54
CONECT    8    9   17   55
CONECT    9   10   56
CONECT   10   11   11   12
CONECT   12   13   57   58
CONECT   13   14   15   16
CONECT   14   59   60   61
CONECT   15   62   63   64
CONECT   16   65   66
CONECT   17   18   18   19
CONECT   19   20   67
CONECT   20   21   27   68
CONECT   21   22   69   70
CONECT   22   23   23   26
CONECT   23   24   71
CONECT   24   25   25
CONECT   25   26   72
CONECT   26   73
CONECT   27   28   28   29
CONECT   29   30   74
CONECT   30   31   38   75
CONECT   31   32   76   77
CONECT   32   33   37   78
CONECT   33   34   79   80
CONECT   34   35   81   82
CONECT   35   36   83   84
CONECT   36   37   85   86
CONECT   37   87   88
CONECT   38   39   40   89
CONECT   39   90
CONECT   40   41   42   91
CONECT   41   92
CONECT   42   43   93   94
CONECT   43   44   45   95
CONECT   44   96   97   98
CONECT   45   99  100  101
CONECT   46   47   47  102
CONECT   47  103
END

HMDB0251784
     RDKit          3D
Enalkiren
103105  0  0  0  0  0  0  0  0999 V2000
   -3.7354    7.0005    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    5.9594    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    4.6311    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    3.7419    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    2.4122    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    1.9559   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    0.5577   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -0.4064   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -1.7103   -0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -2.7184    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -2.5673    1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -4.0134   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -4.9294    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -4.3389    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -6.2156   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -5.2263    1.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -0.1284   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -1.0199   -1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    0.9479   -0.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.9952   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    2.0312   -2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    3.4294   -1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    4.4335   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    5.6336   -2.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    5.4029   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    4.0792   -0.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.8929   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    1.5365    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    0.1426   -0.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.0572    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -1.2955    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.6544    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.6452    3.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.2754    4.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.7043    4.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -3.0597    3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -2.2449    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.2373   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    1.5968   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.1744   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579   -1.0646   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304    0.8853   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279    0.2491   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    1.0665   -3.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390   -1.1952   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    2.8811   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    4.1983   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    7.9395    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    7.2244   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    6.8801   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    4.0567    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    1.6718    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.4826   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835    0.1891   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -0.4259    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -1.8317   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -4.5262   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -3.7659   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -5.1397    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171   -3.5327    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619   -3.9596    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332   -7.0310    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -6.4708   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703   -6.0658   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -4.8293    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949   -4.7278    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    1.6539    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.0059   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.8046   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.8054   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    4.3264   -3.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    6.2034   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    3.6496    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.3671   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    0.7900    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -2.2160    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -1.2158    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -2.5473    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.4654    3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.2858    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -0.6923    4.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0987    5.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -3.3067    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026   -3.0207    5.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -4.1159    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -3.0626    3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -2.8634    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -1.4002    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -0.4028   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    2.0882   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    0.8027    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -1.0336    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9079    0.8158   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    1.9455   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.3115   -3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    2.1153   -3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    0.7769   -4.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6827    0.8846   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -1.3717   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217   -1.4608   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -1.7974   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    2.5495   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    4.8833   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 30 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
  6 46  1  0
 46 47  2  0
 47  3  1  0
 26 22  1  0
 37 32  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanimidate	HMDB

Chemical Formula

C₃₅H₅₆N₆O₆

Average Molecular Weight

656.869

Monoisotopic Molecular Weight

656.426133547

IUPAC Name

3-amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

Traditional Name

3-amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1

InChI Identifier

InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)

InChI Key

KQXVERRYBYGQJZ-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
Alpha-dipeptide
Phenylalanine or derivatives
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Imidazole
Azole
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
1,2-diol
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251784)

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	2.47	ALOGPS
logP	1.75	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	191.69 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	180.16 m³·mol⁻¹	ChemAxon
Polarizability	72.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	249.867	30932474
DeepCCS	[M-H]-	247.899	30932474
DeepCCS	[M-2H]-	281.139	30932474
DeepCCS	[M+Na]+	255.681	30932474
AllCCS	[M+H]+	255.3	32859911
AllCCS	[M+H-H2O]+	254.6	32859911
AllCCS	[M+NH4]+	255.8	32859911
AllCCS	[M+Na]+	256.0	32859911
AllCCS	[M-H]-	232.4	32859911
AllCCS	[M+Na-2H]-	236.7	32859911
AllCCS	[M+HCOO]-	241.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enalkiren	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1	4627.1	Standard polar	33892256
Enalkiren	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1	3393.3	Standard non polar	33892256
Enalkiren	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1	4989.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enalkiren,3TMS,isomer #1	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C1	4988.3	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #1	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C1	4390.7	Standard non polar	33892256
Enalkiren,3TMS,isomer #1	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C1	6365.8	Standard polar	33892256
Enalkiren,3TMS,isomer #10	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	4996.3	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #10	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	4429.8	Standard non polar	33892256
Enalkiren,3TMS,isomer #10	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	6426.8	Standard polar	33892256
Enalkiren,3TMS,isomer #11	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4773.1	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #11	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4458.3	Standard non polar	33892256
Enalkiren,3TMS,isomer #11	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6865.2	Standard polar	33892256
Enalkiren,3TMS,isomer #12	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4943.0	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #12	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4507.9	Standard non polar	33892256
Enalkiren,3TMS,isomer #12	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6911.5	Standard polar	33892256
Enalkiren,3TMS,isomer #13	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4767.8	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #13	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4411.7	Standard non polar	33892256
Enalkiren,3TMS,isomer #13	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6881.2	Standard polar	33892256
Enalkiren,3TMS,isomer #14	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	4953.1	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #14	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	4522.2	Standard non polar	33892256
Enalkiren,3TMS,isomer #14	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	6860.7	Standard polar	33892256
Enalkiren,3TMS,isomer #15	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4773.4	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #15	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4415.4	Standard non polar	33892256
Enalkiren,3TMS,isomer #15	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6834.8	Standard polar	33892256
Enalkiren,3TMS,isomer #16	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	4962.9	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #16	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	4458.8	Standard non polar	33892256
Enalkiren,3TMS,isomer #16	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	6882.0	Standard polar	33892256
Enalkiren,3TMS,isomer #17	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	5003.4	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #17	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	4472.5	Standard non polar	33892256
Enalkiren,3TMS,isomer #17	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	6481.9	Standard polar	33892256
Enalkiren,3TMS,isomer #18	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C1	5102.9	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #18	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C1	4539.7	Standard non polar	33892256
Enalkiren,3TMS,isomer #18	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C1	6584.1	Standard polar	33892256
Enalkiren,3TMS,isomer #19	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4983.4	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #19	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4478.3	Standard non polar	33892256
Enalkiren,3TMS,isomer #19	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6434.9	Standard polar	33892256
Enalkiren,3TMS,isomer #2	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4751.9	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #2	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4371.6	Standard non polar	33892256
Enalkiren,3TMS,isomer #2	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6867.7	Standard polar	33892256
Enalkiren,3TMS,isomer #20	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C1	5207.3	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #20	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C1	4518.4	Standard non polar	33892256
Enalkiren,3TMS,isomer #20	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C1	6529.7	Standard polar	33892256
Enalkiren,3TMS,isomer #21	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4983.3	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #21	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4439.0	Standard non polar	33892256
Enalkiren,3TMS,isomer #21	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6448.4	Standard polar	33892256
Enalkiren,3TMS,isomer #22	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4768.6	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #22	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4457.6	Standard non polar	33892256
Enalkiren,3TMS,isomer #22	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6888.3	Standard polar	33892256
Enalkiren,3TMS,isomer #23	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4951.4	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #23	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4506.0	Standard non polar	33892256
Enalkiren,3TMS,isomer #23	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6924.1	Standard polar	33892256
Enalkiren,3TMS,isomer #24	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4756.5	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #24	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4421.9	Standard non polar	33892256
Enalkiren,3TMS,isomer #24	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6895.7	Standard polar	33892256
Enalkiren,3TMS,isomer #25	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4952.5	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #25	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4519.6	Standard non polar	33892256
Enalkiren,3TMS,isomer #25	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6880.1	Standard polar	33892256
Enalkiren,3TMS,isomer #26	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4750.1	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #26	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4426.4	Standard non polar	33892256
Enalkiren,3TMS,isomer #26	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6854.7	Standard polar	33892256
Enalkiren,3TMS,isomer #27	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4947.0	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #27	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4465.5	Standard non polar	33892256
Enalkiren,3TMS,isomer #27	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6892.2	Standard polar	33892256
Enalkiren,3TMS,isomer #28	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	5050.1	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #28	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	4546.4	Standard non polar	33892256
Enalkiren,3TMS,isomer #28	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	6521.7	Standard polar	33892256
Enalkiren,3TMS,isomer #29	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	5244.7	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #29	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	4600.8	Standard non polar	33892256
Enalkiren,3TMS,isomer #29	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	6603.8	Standard polar	33892256
Enalkiren,3TMS,isomer #3	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4753.9	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #3	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4382.4	Standard non polar	33892256
Enalkiren,3TMS,isomer #3	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6815.4	Standard polar	33892256
Enalkiren,3TMS,isomer #30	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	4996.4	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #30	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	4517.7	Standard non polar	33892256
Enalkiren,3TMS,isomer #30	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	6531.3	Standard polar	33892256
Enalkiren,3TMS,isomer #31	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	5180.6	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #31	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4621.0	Standard non polar	33892256
Enalkiren,3TMS,isomer #31	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6669.8	Standard polar	33892256
Enalkiren,3TMS,isomer #32	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	5145.1	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #32	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	4622.3	Standard non polar	33892256
Enalkiren,3TMS,isomer #32	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	6620.7	Standard polar	33892256
Enalkiren,3TMS,isomer #33	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1	5329.6	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #33	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1	4663.1	Standard non polar	33892256
Enalkiren,3TMS,isomer #33	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1	6703.3	Standard polar	33892256
Enalkiren,3TMS,isomer #34	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	5124.4	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #34	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	4580.9	Standard non polar	33892256
Enalkiren,3TMS,isomer #34	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	6635.3	Standard polar	33892256
Enalkiren,3TMS,isomer #35	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	5239.1	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #35	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	4607.5	Standard non polar	33892256
Enalkiren,3TMS,isomer #35	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	6561.6	Standard polar	33892256
Enalkiren,3TMS,isomer #36	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4965.1	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #36	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4520.3	Standard non polar	33892256
Enalkiren,3TMS,isomer #36	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6489.3	Standard polar	33892256
Enalkiren,3TMS,isomer #37	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	5198.6	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #37	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	4563.2	Standard non polar	33892256
Enalkiren,3TMS,isomer #37	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C1	6573.0	Standard polar	33892256
Enalkiren,3TMS,isomer #38	COC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	5003.5	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #38	COC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4596.6	Standard non polar	33892256
Enalkiren,3TMS,isomer #38	COC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6958.6	Standard polar	33892256
Enalkiren,3TMS,isomer #39	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4753.5	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #39	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4495.6	Standard non polar	33892256
Enalkiren,3TMS,isomer #39	COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6928.4	Standard polar	33892256
Enalkiren,3TMS,isomer #4	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C1	4941.6	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #4	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C1	4413.6	Standard non polar	33892256
Enalkiren,3TMS,isomer #4	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C1	6864.9	Standard polar	33892256
Enalkiren,3TMS,isomer #40	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4936.8	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #40	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	4550.8	Standard non polar	33892256
Enalkiren,3TMS,isomer #40	COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C1	6966.0	Standard polar	33892256
Enalkiren,3TMS,isomer #41	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4932.9	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #41	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4560.3	Standard non polar	33892256
Enalkiren,3TMS,isomer #41	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6926.7	Standard polar	33892256
Enalkiren,3TMS,isomer #5	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4780.8	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #5	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4322.9	Standard non polar	33892256
Enalkiren,3TMS,isomer #5	COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6838.8	Standard polar	33892256
Enalkiren,3TMS,isomer #6	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	4999.3	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #6	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	4473.0	Standard non polar	33892256
Enalkiren,3TMS,isomer #6	COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	6455.6	Standard polar	33892256
Enalkiren,3TMS,isomer #7	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C1	5086.2	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #7	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C1	4541.5	Standard non polar	33892256
Enalkiren,3TMS,isomer #7	COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C1	6558.4	Standard polar	33892256
Enalkiren,3TMS,isomer #8	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	4987.2	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #8	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	4482.9	Standard non polar	33892256
Enalkiren,3TMS,isomer #8	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C1	6404.0	Standard polar	33892256
Enalkiren,3TMS,isomer #9	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C1	5189.9	Semi standard non polar	33892256
Enalkiren,3TMS,isomer #9	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C1	4521.8	Standard non polar	33892256
Enalkiren,3TMS,isomer #9	COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C1	6507.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_18) - 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 - Enalkiren 10V, Positive-QTOF	splash10-0a4i-0010119000-c49d235d60d2d74dc69b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enalkiren 20V, Positive-QTOF	splash10-0a4i-7920131000-a8c485f387e2664e9952	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enalkiren 40V, Positive-QTOF	splash10-0kbr-6920002000-ba0a9f6900ee2451ad33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enalkiren 10V, Negative-QTOF	splash10-0a4i-0000009000-9844fa6e8e1d4d92d8f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enalkiren 20V, Negative-QTOF	splash10-0a5c-4103395000-8718fa853bbfd10cb23b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enalkiren 40V, Negative-QTOF	splash10-0f89-2691235000-e41272493d184a4a863a	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

4400628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5230732

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 Enalkiren (HMDB0251784)

MOL for HMDB0251784 (Enalkiren)

3D MOL for HMDB0251784 (Enalkiren)

3D SDF for HMDB0251784 (Enalkiren)

3D-SDF for HMDB0251784 (Enalkiren)

PDB for HMDB0251784 (Enalkiren)

3D PDB for HMDB0251784 (Enalkiren)

SMILES for HMDB0251784 (Enalkiren)

INCHI for HMDB0251784 (Enalkiren)

Structure for HMDB0251784 (Enalkiren)

3D Structure for HMDB0251784 (Enalkiren)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra