Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:32:42 UTC

Update Date

2021-09-26 23:04:11 UTC

HMDB ID

HMDB0251899

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-

Description

Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro- 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 Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1h-pyrazol-3-yl)dimethoxymethyl)-2-chloro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro- 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

  Mrv1652309112111322D          

 36 39  0  0  0  0            999 V2000
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -6.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -6.6692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076   -5.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -4.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -5.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0251899
     RDKit          3D
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-ch...
 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.1382   -6.0898    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -4.7672    0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -3.7620    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -2.4895    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.5172    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -1.7668   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.7843   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -1.1147   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.0657   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    0.1736   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.2871   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.4513   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -0.9195   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -0.9347   -3.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.1420    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.4943    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -0.4664    2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    0.1907    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    0.1922    3.6875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    0.8377    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.5406    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7114    1.5595    2.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    2.1258   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    0.8061    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    0.9756   -0.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.5139   -0.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    1.3368   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    1.5084   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    2.3325   -1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    2.9836   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    3.8086   -0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955    4.4624    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    2.8182    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.9957    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -3.0848    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -4.0427    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -6.7554    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -6.4808    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -6.1075    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743   -2.2401    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.5467   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -2.0563   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    2.6130   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    2.7130   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    3.3422   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -1.8164   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.0421   -3.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.1045   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -1.0052    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -0.9744    3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    0.7167    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    2.3133    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.3266   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.0225   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    2.4822   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    3.7363    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    5.0686    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    5.1385    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    3.3360    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    1.8947    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -3.3845    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -5.0637    0.7069 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
  6 35  1  0
 35 36  2  0
 36  3  1  0
 26  7  1  0
 34 27  1  0
 24 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
M  END

  Mrv1652309112111322D          

 36 39  0  0  0  0            999 V2000
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -6.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -6.6692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076   -5.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -4.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -5.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251899

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(OC)C=C1)C(OC)(OC)C1=CC(C(N)=O)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H26ClN3O5/c1-33-20-10-5-17(6-11-20)24-16-25(30-31(24)19-8-12-21(34-2)13-9-19)27(35-3,36-4)18-7-14-23(28)22(15-18)26(29)32/h5-16H,1-4H3,(H2,29,32)

> <INCHI_KEY>
USJVSASRKOHVHQ-UHFFFAOYSA-N

> <FORMULA>
C27H26ClN3O5

> <MOLECULAR_WEIGHT>
507.97

> <EXACT_MASS>
507.1560986

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.23800006111517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl]dimethoxymethyl}-2-chlorobenzamide

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.264942958666667

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.89763416542134

> <JCHEM_PKA_STRONGEST_BASIC>
0.7602376601748115

> <JCHEM_POLAR_SURFACE_AREA>
97.83000000000001

> <JCHEM_REFRACTIVITY>
137.93939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]dimethoxymethyl}-2-chlorobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251899
     RDKit          3D
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-ch...
 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.1382   -6.0898    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -4.7672    0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -3.7620    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -2.4895    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.5172    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -1.7668   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.7843   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -1.1147   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.0657   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    0.1736   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.2871   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.4513   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -0.9195   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -0.9347   -3.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.1420    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.4943    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -0.4664    2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    0.1907    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    0.1922    3.6875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    0.8377    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.5406    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7114    1.5595    2.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    2.1258   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    0.8061    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    0.9756   -0.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.5139   -0.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    1.3368   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    1.5084   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    2.3325   -1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    2.9836   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    3.8086   -0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955    4.4624    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    2.8182    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.9957    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -3.0848    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -4.0427    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -6.7554    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -6.4808    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -6.1075    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743   -2.2401    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.5467   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -2.0563   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    2.6130   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    2.7130   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    3.3422   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -1.8164   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.0421   -3.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.1045   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -1.0052    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -0.9744    3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    0.7167    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    2.3133    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.3266   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.0225   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    2.4822   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    3.7363    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    5.0686    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    5.1385    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    3.3360    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    1.8947    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -3.3845    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -5.0637    0.7069 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
  6 35  1  0
 35 36  2  0
 36  3  1  0
 26  7  1  0
 34 27  1  0
 24 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  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       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.580  -4.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -6.220   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.564  -6.220   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.088  -4.755   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.377  -4.279   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.521  -5.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.986  -4.834   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.306  -3.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.162  -2.297   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.697  -2.773   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.771  -2.852   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.091  -1.345   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.009  -7.466   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.914  -8.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.446  -8.551   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.351  -9.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.724 -11.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.193 -11.364   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.288 -10.118   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       6.630 -12.449   0.000  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       7.882  -9.636   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.788 -10.881   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       8.509  -8.229   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       1.763  -8.371   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.924  -9.902   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.255  -6.561   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.662  -7.187   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20                                                            
CONECT   22   11   23   33   35                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   22   34                                                       
CONECT   34   33                                                            
CONECT   35   22   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0251899
HETATM    1  C1  UNL     1      -4.138  -6.090   1.216  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.620  -4.767   0.977  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.723  -3.762   0.628  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.129  -2.490   0.390  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.187  -1.517   0.043  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.852  -1.767  -0.077  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.823  -0.784  -0.435  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.529  -1.115  -0.544  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.200   0.066  -0.890  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.669   0.174  -1.115  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.991   1.287  -1.839  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.658   2.451  -1.228  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.104  -0.920  -1.895  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.469  -0.935  -3.131  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.478   0.142   0.111  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.148  -0.494   1.274  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.020  -0.466   2.352  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.224   0.191   2.287  1.00  0.00           C  
HETATM   19 CL1  UNL     1       6.293   0.192   3.687  1.00  0.00          CL  
HETATM   20  C16 UNL     1       5.573   0.838   1.121  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.836   1.541   1.017  1.00  0.00           C  
HETATM   22  N1  UNL     1       7.711   1.560   2.119  1.00  0.00           N  
HETATM   23  O4  UNL     1       7.135   2.126  -0.057  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.708   0.806   0.063  1.00  0.00           C  
HETATM   25  N2  UNL     1       0.255   0.976  -0.962  1.00  0.00           N  
HETATM   26  N3  UNL     1      -0.967   0.514  -0.698  1.00  0.00           N  
HETATM   27  C19 UNL     1      -2.154   1.337  -0.723  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.888   1.508  -1.873  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.010   2.333  -1.868  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.392   2.984  -0.703  1.00  0.00           C  
HETATM   31  O5  UNL     1      -5.523   3.809  -0.716  1.00  0.00           O  
HETATM   32  C23 UNL     1      -5.895   4.462   0.478  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.667   2.818   0.445  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.560   1.996   0.411  1.00  0.00           C  
HETATM   35  C26 UNL     1      -1.441  -3.085   0.170  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.374  -4.043   0.513  1.00  0.00           C  
HETATM   37  H1  UNL     1      -4.983  -6.755   1.417  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.607  -6.481   0.319  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.483  -6.107   2.117  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.174  -2.240   0.472  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.589  -0.547  -0.126  1.00  0.00           H  
HETATM   42  H6  UNL     1       1.018  -2.056  -0.411  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.104   2.613  -0.218  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.597   2.713  -1.165  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.090   3.342  -1.824  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.866  -1.816  -3.675  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.678  -0.042  -3.736  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.399  -1.105  -2.943  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.204  -1.005   1.327  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.757  -0.974   3.280  1.00  0.00           H  
HETATM   51  H15 UNL     1       8.344   0.717   2.255  1.00  0.00           H  
HETATM   52  H16 UNL     1       7.806   2.313   2.817  1.00  0.00           H  
HETATM   53  H17 UNL     1       5.003   1.327  -0.865  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.624   1.023  -2.791  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.603   2.482  -2.762  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.103   3.736   1.293  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.807   5.069   0.318  1.00  0.00           H  
HETATM   58  H22 UNL     1      -5.095   5.138   0.832  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.976   3.336   1.359  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.011   1.895   1.355  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.399  -3.385   0.100  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.074  -5.064   0.707  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   40
CONECT    5    6    6   41
CONECT    6    7   35
CONECT    7    8    8   26
CONECT    8    9   42
CONECT    9   10   25   25
CONECT   10   11   13   15
CONECT   11   12
CONECT   12   43   44   45
CONECT   13   14
CONECT   14   46   47   48
CONECT   15   16   16   24
CONECT   16   17   49
CONECT   17   18   18   50
CONECT   18   19   20
CONECT   20   21   24   24
CONECT   21   22   23   23
CONECT   22   51   52
CONECT   24   53
CONECT   25   26
CONECT   26   27
CONECT   27   28   28   34
CONECT   28   29   54
CONECT   29   30   30   55
CONECT   30   31   33
CONECT   31   32
CONECT   32   56   57   58
CONECT   33   34   34   59
CONECT   34   60
CONECT   35   36   36   61
CONECT   36   62
END

HMDB0251899
     RDKit          3D
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-ch...
 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.1382   -6.0898    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -4.7672    0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -3.7620    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -2.4895    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.5172    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -1.7668   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.7843   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -1.1147   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.0657   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    0.1736   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.2871   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    2.4513   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -0.9195   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -0.9347   -3.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.1420    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.4943    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -0.4664    2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    0.1907    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    0.1922    3.6875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    0.8377    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    1.5406    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7114    1.5595    2.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    2.1258   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    0.8061    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    0.9756   -0.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.5139   -0.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    1.3368   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    1.5084   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    2.3325   -1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    2.9836   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    3.8086   -0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955    4.4624    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    2.8182    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.9957    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -3.0848    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -4.0427    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -6.7554    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -6.4808    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -6.1075    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743   -2.2401    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.5467   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -2.0563   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    2.6130   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    2.7130   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    3.3422   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -1.8164   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.0421   -3.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.1045   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -1.0052    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -0.9744    3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    0.7167    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    2.3133    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.3266   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.0225   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    2.4822   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    3.7363    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    5.0686    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    5.1385    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    3.3360    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    1.8947    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -3.3845    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -5.0637    0.7069 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
  6 35  1  0
 35 36  2  0
 36  3  1  0
 26  7  1  0
 34 27  1  0
 24 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-((1,5-Bis(4-methoxyphenyl)pyrazol-3-yl)dimethoxymethyl)-2-chlorobenzamide	HMDB

Chemical Formula

C₂₇H₂₆ClN₃O₅

Average Molecular Weight

507.97

Monoisotopic Molecular Weight

507.1560986

IUPAC Name

5-{[1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl]dimethoxymethyl}-2-chlorobenzamide

Traditional Name

5-{[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]dimethoxymethyl}-2-chlorobenzamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(OC)C=C1)C(OC)(OC)C1=CC(C(N)=O)=C(Cl)C=C1

InChI Identifier

InChI=1S/C27H26ClN3O5/c1-33-20-10-5-17(6-11-20)24-16-25(30-31(24)19-8-12-21(34-2)13-9-19)27(35-3,36-4)18-7-14-23(28)22(15-18)26(29)32/h5-16H,1-4H3,(H2,29,32)

InChI Key

USJVSASRKOHVHQ-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
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzylether
Methoxyaniline
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Ketal
Alkyl aryl ether
Halobenzene
Chlorobenzene
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous halide
Primary carboxylic acid amide
Carboxamide group
Azacycle
Ether
Carboxylic acid derivative
Acetal
Organic oxide
Organic oxygen compound
Organohalogen compound
Organochloride
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
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	4.58	ALOGPS
logP	5.26	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.94 m³·mol⁻¹	ChemAxon
Polarizability	53.24 Å³	ChemAxon
Number of Rings	4	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]+	207.039	30932474
DeepCCS	[M-H]-	204.644	30932474
DeepCCS	[M-2H]-	237.527	30932474
DeepCCS	[M+Na]+	212.952	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-	COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(OC)C=C1)C(OC)(OC)C1=CC(C(N)=O)=C(Cl)C=C1	5707.5	Standard polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-	COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(OC)C=C1)C(OC)(OC)C1=CC(C(N)=O)=C(Cl)C=C1	4086.1	Standard non polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-	COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(OC)C=C1)C(OC)(OC)C1=CC(C(N)=O)=C(Cl)C=C1	4117.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,1TMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N[Si](C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	4262.2	Semi standard non polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,1TMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N[Si](C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	3675.7	Standard non polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,1TMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N[Si](C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	5209.7	Standard polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,2TMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	4130.9	Semi standard non polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,2TMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	3533.5	Standard non polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,2TMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	4932.2	Standard polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,1TBDMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N[Si](C)(C)C(C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	4473.9	Semi standard non polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,1TBDMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N[Si](C)(C)C(C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	3882.0	Standard non polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,1TBDMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N[Si](C)(C)C(C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	5205.5	Standard polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,2TBDMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	4509.4	Semi standard non polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,2TBDMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	3907.3	Standard non polar	33892256
Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-,2TBDMS,isomer #1	COC1=CC=C(C2=CC(C(OC)(OC)C3=CC=C(Cl)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3)=NN2C2=CC=C(OC)C=C2)C=C1	4941.8	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 - Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro- 10V, Positive-QTOF	splash10-004i-0000930000-8f702bc566f9228b42b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro- 20V, Positive-QTOF	splash10-0002-0000900000-20bbafecf43ec1f02558	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro- 40V, Positive-QTOF	splash10-0002-0010900000-c229897e644320896672	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro- 10V, Negative-QTOF	splash10-0a6r-1060090000-ac9247086eacc45d88cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro- 20V, Negative-QTOF	splash10-001i-9000000000-3d5c9f6992a590a94d02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro- 40V, Negative-QTOF	splash10-001i-9000000000-b84581c63be1ab9d9c27	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

8068143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9892473

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 Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro- (HMDB0251899)

MOL for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

3D MOL for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

3D SDF for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

3D-SDF for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

PDB for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

3D PDB for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

SMILES for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

INCHI for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

Structure for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

3D Structure for HMDB0251899 (Benzamide, 5-((1,5-bis(4-methoxyphenyl)-1H-pyrazol-3-yl)dimethoxymethyl)-2-chloro-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra