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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:00:18 UTC

Update Date

2021-09-26 23:01:14 UTC

HMDB ID

HMDB0250032

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide

Description

(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,2r)-5,5-dichloro-n-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1h-pyrazol-3-yl)cyclohexanecarboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide 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

  Mrv1652309112109002D          

 36 39  0  0  0  0            999 V2000
   -3.4823    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    0.3233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    1.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2747   -2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4745   -1.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END

HMDB0250032
     RDKit          3D
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1...
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.2041   -3.1869    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -3.6373    1.7791 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1142   -4.6606    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -4.2872    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4903   -1.7719   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -0.6136   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.1407   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    1.3377   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    2.3953   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9266    5.6489   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3708    6.8097   -1.6287 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1666    1.6588   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2457    1.8031   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.3996   -1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 35  1  0
 35 36  2  0
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 18  9  1  0
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 34 30  1  0
  1 37  1  0
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M  END

  Mrv1652309112109002D          

 36 39  0  0  0  0            999 V2000
   -3.4823    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    0.3233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    1.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5974   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0250032

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=CN(CC(F)(F)F)N=C1C1CCC(Cl)(Cl)CC1C(=O)NC1(CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H23Cl2F3N4O3S/c1-36(34,35)15-4-2-14(3-5-15)18-11-32(13-23(26,27)28)31-19(18)16-6-7-22(24,25)10-17(16)20(33)30-21(12-29)8-9-21/h2-5,11,16-17H,6-10,13H2,1H3,(H,30,33)

> <INCHI_KEY>
DSHIORGRZXPVSN-UHFFFAOYSA-N

> <FORMULA>
C23H23Cl2F3N4O3S

> <MOLECULAR_WEIGHT>
563.42

> <EXACT_MASS>
562.0820017

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.465518887720755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5-dichloro-N-(1-cyanocyclopropyl)-2-[4-(4-methanesulfonylphenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.311440787666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.690823184721356

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410630157276577

> <JCHEM_PKA_STRONGEST_BASIC>
1.672148369372849

> <JCHEM_POLAR_SURFACE_AREA>
104.85

> <JCHEM_REFRACTIVITY>
141.05149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dichloro-N-(1-cyanocyclopropyl)-2-[4-(4-methanesulfonylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250032
     RDKit          3D
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1...
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.2041   -3.1869    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -3.6373    1.7791 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1142   -4.6606    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -4.2872    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -2.1805    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.7719   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -0.6136   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.1407   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    1.3377   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    2.3953   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    3.3115   -1.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    4.5971   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    5.6489   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    5.2595   -0.1250 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    5.9362   -0.4248 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    6.8097   -1.6287 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    2.8959   -1.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    1.6588   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    0.9465   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    1.8031   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.3996   -1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    0.5954   -2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -0.1204   -3.9740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.7049   -4.0316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.4724   -2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -0.4318   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.1564   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -1.6020   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.3466    1.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -2.0473    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -2.1387    3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -2.2233    4.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -1.9095    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -3.2143    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -0.3003    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.4495    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -3.8654    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -2.1263    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090   -3.2922    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -2.3709   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -0.3478   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    2.3959   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    4.9213   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    4.4843   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.8228    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    1.8613    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    2.8579   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    0.9471   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.3512   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -0.4793   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -1.4739   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -1.0580   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -0.9613    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.3162    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -1.9754    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -3.5353    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -4.0660    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    0.2654    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -1.7295    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  3  0
 30 33  1  0
 33 34  1  0
  8 35  1  0
 35 36  2  0
 36  5  1  0
 18  9  1  0
 26 19  1  0
 34 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 33 54  1  0
 33 55  1  0
 34 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  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      -6.500   1.326   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -5.141   0.603   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -5.864  -0.756   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.418   1.963   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.781  -0.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.475   0.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.115  -0.026   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.061  -1.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.367  -2.382   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.727  -1.659   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.298  -2.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.513  -3.814   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.029  -4.081   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.752  -2.721   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.683  -1.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.950  -0.097   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.770   0.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.038   2.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.485   2.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.665   1.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.397   0.430   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.577  -0.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.024  -0.033   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       4.309  -2.077   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.489  -3.066   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.259  -4.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.719  -4.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.669  -2.077   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.849  -1.087   0.000  0.00  0.00           N+0
HETATM   30 Cl   UNK     0       2.009   4.401   0.000  0.00  0.00          Cl+0
HETATM   31 Cl   UNK     0       3.433   4.150   0.000  0.00  0.00          Cl+0
HETATM   32  C   UNK     0       2.704  -5.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.843  -6.742   0.000  0.00  0.00           C+0
HETATM   34  F   UNK     0       3.120  -7.603   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0       0.567  -5.881   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0       0.982  -8.019   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30   31                                             
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25   27                                                       
CONECT   27   26   25                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
CONECT   30   19                                                            
CONECT   31   19                                                            
CONECT   32   13   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0250032
HETATM    1  C1  UNL     1      -5.204  -3.187   2.690  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.756  -3.637   1.779  1.00  0.00           S  
HETATM    3  O1  UNL     1      -4.114  -4.661   0.746  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.749  -4.287   2.705  1.00  0.00           O  
HETATM    5  C2  UNL     1      -3.096  -2.181   1.056  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.490  -1.772  -0.201  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.961  -0.614  -0.766  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.032   0.141  -0.072  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.495   1.338  -0.624  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.260   2.395  -1.117  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.380   3.311  -1.518  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.766   4.597  -2.108  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.927   5.649  -1.019  1.00  0.00           C  
HETATM   14  F1  UNL     1      -2.903   5.260  -0.125  1.00  0.00           F  
HETATM   15  F2  UNL     1      -0.728   5.936  -0.425  1.00  0.00           F  
HETATM   16  F3  UNL     1      -2.371   6.810  -1.629  1.00  0.00           F  
HETATM   17  N2  UNL     1      -0.167   2.896  -1.309  1.00  0.00           N  
HETATM   18  C10 UNL     1      -0.167   1.659  -0.748  1.00  0.00           C  
HETATM   19  C11 UNL     1       1.055   0.947  -0.421  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.246   1.803  -0.728  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.066   1.400  -1.897  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.372   0.595  -2.940  1.00  0.00           C  
HETATM   23 CL1  UNL     1       3.661  -0.120  -3.974  1.00  0.00          CL  
HETATM   24 CL2  UNL     1       1.470   1.705  -4.032  1.00  0.00          CL  
HETATM   25  C15 UNL     1       1.467  -0.472  -2.449  1.00  0.00           C  
HETATM   26  C16 UNL     1       1.173  -0.432  -0.981  1.00  0.00           C  
HETATM   27  C17 UNL     1       2.314  -1.156  -0.304  1.00  0.00           C  
HETATM   28  O3  UNL     1       3.259  -1.602  -0.992  1.00  0.00           O  
HETATM   29  N3  UNL     1       2.343  -1.347   1.091  1.00  0.00           N  
HETATM   30  C18 UNL     1       3.452  -2.047   1.688  1.00  0.00           C  
HETATM   31  C19 UNL     1       3.325  -2.139   3.169  1.00  0.00           C  
HETATM   32  N4  UNL     1       3.227  -2.223   4.312  1.00  0.00           N  
HETATM   33  C20 UNL     1       4.843  -1.910   1.218  1.00  0.00           C  
HETATM   34  C21 UNL     1       4.097  -3.214   1.055  1.00  0.00           C  
HETATM   35  C22 UNL     1      -1.668  -0.300   1.173  1.00  0.00           C  
HETATM   36  C23 UNL     1      -2.174  -1.450   1.769  1.00  0.00           C  
HETATM   37  H1  UNL     1      -5.329  -3.865   3.547  1.00  0.00           H  
HETATM   38  H2  UNL     1      -5.124  -2.126   2.983  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.109  -3.292   2.033  1.00  0.00           H  
HETATM   40  H4  UNL     1      -4.225  -2.371  -0.747  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.311  -0.348  -1.756  1.00  0.00           H  
HETATM   42  H6  UNL     1      -3.333   2.396  -1.136  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.948   4.921  -2.787  1.00  0.00           H  
HETATM   44  H8  UNL     1      -2.705   4.484  -2.686  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.075   0.823   0.704  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.961   1.861   0.150  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.906   2.858  -0.843  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.058   0.947  -1.593  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.401   2.351  -2.412  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.558  -0.479  -3.080  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.949  -1.474  -2.653  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.304  -1.058  -0.768  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.538  -0.961   1.652  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.141  -1.316   0.335  1.00  0.00           H  
HETATM   55  H19 UNL     1       5.679  -1.975   1.964  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.962  -3.535   0.025  1.00  0.00           H  
HETATM   57  H21 UNL     1       4.368  -4.066   1.727  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.946   0.265   1.760  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.833  -1.729   2.760  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   36
CONECT    6    7   40
CONECT    7    8    8   41
CONECT    8    9   35
CONECT    9   10   10   18
CONECT   10   11   42
CONECT   11   12   17
CONECT   12   13   43   44
CONECT   13   14   15   16
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   26   45
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   24   25
CONECT   25   26   50   51
CONECT   26   27   52
CONECT   27   28   28   29
CONECT   29   30   53
CONECT   30   31   33   34
CONECT   31   32   32   32
CONECT   33   34   54   55
CONECT   34   56   57
CONECT   35   36   36   58
CONECT   36   59
END

HMDB0250032
     RDKit          3D
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1...
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.2041   -3.1869    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -3.6373    1.7791 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1142   -4.6606    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -4.2872    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -2.1805    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.7719   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -0.6136   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.1407   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    1.3377   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    2.3953   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    3.3115   -1.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    4.5971   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    5.6489   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    5.2595   -0.1250 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    5.9362   -0.4248 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    6.8097   -1.6287 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    2.8959   -1.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    1.6588   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    0.9465   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    1.8031   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.3996   -1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    0.5954   -2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -0.1204   -3.9740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.7049   -4.0316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.4724   -2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -0.4318   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -1.1564   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -1.6020   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.3466    1.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -2.0473    1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -2.1387    3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -2.2233    4.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -1.9095    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -3.2143    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -0.3003    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.4495    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -3.8654    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -2.1263    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090   -3.2922    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -2.3709   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -0.3478   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    2.3959   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    4.9213   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    4.4843   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.8228    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    1.8613    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    2.8579   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    0.9471   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.3512   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -0.4793   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -1.4739   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -1.0580   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -0.9613    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.3162    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -1.9754    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -3.5353    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -4.0660    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    0.2654    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -1.7295    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  3  0
 30 33  1  0
 33 34  1  0
  8 35  1  0
 35 36  2  0
 36  5  1  0
 18  9  1  0
 26 19  1  0
 34 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 33 54  1  0
 33 55  1  0
 34 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulphonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide	Generator

Chemical Formula

C₂₃H₂₃Cl₂F₃N₄O₃S

Average Molecular Weight

563.42

Monoisotopic Molecular Weight

562.0820017

IUPAC Name

5,5-dichloro-N-(1-cyanocyclopropyl)-2-[4-(4-methanesulfonylphenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]cyclohexane-1-carboxamide

Traditional Name

5,5-dichloro-N-(1-cyanocyclopropyl)-2-[4-(4-methanesulfonylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexane-1-carboxamide

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C1=CN(CC(F)(F)F)N=C1C1CCC(Cl)(Cl)CC1C(=O)NC1(CC1)C#N

InChI Identifier

InChI=1S/C23H23Cl2F3N4O3S/c1-36(34,35)15-4-2-14(3-5-15)18-11-32(13-23(26,27)28)31-19(18)16-6-7-22(24,25)10-17(16)20(33)30-21(12-29)8-9-21/h2-5,11,16-17H,6-10,13H2,1H3,(H,30,33)

InChI Key

DSHIORGRZXPVSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Benzenesulfonyl group
Cyclohexyl halide
Monocyclic benzene moiety
Benzenoid
Sulfone
Sulfonyl
Heteroaromatic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carbonitrile
Nitrile
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organic oxygen compound
Alkyl chloride
Alkyl fluoride
Cyanide
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
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 (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	3.93	ALOGPS
logP	3.31	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.41	ChemAxon
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.05 m³·mol⁻¹	ChemAxon
Polarizability	51.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	207.726	30932474
DeepCCS	[M-H]-	205.331	30932474
DeepCCS	[M-2H]-	238.214	30932474
DeepCCS	[M+Na]+	213.639	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide	CS(=O)(=O)C1=CC=C(C=C1)C1=CN(CC(F)(F)F)N=C1C1CCC(Cl)(Cl)CC1C(=O)NC1(CC1)C#N	4855.1	Standard polar	33892256
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide	CS(=O)(=O)C1=CC=C(C=C1)C1=CN(CC(F)(F)F)N=C1C1CCC(Cl)(Cl)CC1C(=O)NC1(CC1)C#N	3546.8	Standard non polar	33892256
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide	CS(=O)(=O)C1=CC=C(C=C1)C1=CN(CC(F)(F)F)N=C1C1CCC(Cl)(Cl)CC1C(=O)NC1(CC1)C#N	3908.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC(Cl)(Cl)CCC1C1=NN(CC(F)(F)F)C=C1C1=CC=C(S(C)(=O)=O)C=C1)C1(C#N)CC1	3699.8	Semi standard non polar	33892256
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC(Cl)(Cl)CCC1C1=NN(CC(F)(F)F)C=C1C1=CC=C(S(C)(=O)=O)C=C1)C1(C#N)CC1	3868.7	Standard non polar	33892256
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC(Cl)(Cl)CCC1C1=NN(CC(F)(F)F)C=C1C1=CC=C(S(C)(=O)=O)C=C1)C1(C#N)CC1	4982.6	Standard polar	33892256
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(Cl)(Cl)CCC1C1=NN(CC(F)(F)F)C=C1C1=CC=C(S(C)(=O)=O)C=C1)C1(C#N)CC1	3915.4	Semi standard non polar	33892256
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(Cl)(Cl)CCC1C1=NN(CC(F)(F)F)C=C1C1=CC=C(S(C)(=O)=O)C=C1)C1(C#N)CC1	4101.6	Standard non polar	33892256
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(Cl)(Cl)CCC1C1=NN(CC(F)(F)F)C=C1C1=CC=C(S(C)(=O)=O)C=C1)C1(C#N)CC1	4904.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide 10V, Positive-QTOF	splash10-03di-0000290000-1d5b2d2c62508537a2ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide 20V, Positive-QTOF	splash10-03di-1000290000-55ba218eca2eaf4e48a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide 40V, Positive-QTOF	splash10-014i-7033930000-87c102caea10a16cd5e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide 10V, Negative-QTOF	splash10-03di-0001090000-e93ddbed10e779bbb149	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide 20V, Negative-QTOF	splash10-0400-6035690000-7f9630cd4f10b7846b9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide 40V, Negative-QTOF	splash10-004i-9000110000-2571c2865b7973cb434b	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68371726

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 (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide (HMDB0250032)

MOL for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

3D MOL for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

3D SDF for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

3D-SDF for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

PDB for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

3D PDB for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

SMILES for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

INCHI for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

Structure for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

3D Structure for HMDB0250032 ((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra