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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:18:45 UTC

Update Date

2021-09-26 23:01:42 UTC

HMDB ID

HMDB0250309

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-

Description

Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-, also known as DDPMHU, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Urea, n'-(2,4-difluorophenyl)-n-((4-(2,2-dimethylpropyl)phenyl)methyl)-n-heptyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- 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

  Mrv1652309112109192D          

 31 32  0  0  0  0            999 V2000
    4.9231   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8771   -1.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716   -0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8587   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8495   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6421   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2366   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8311   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086   -1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6646   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4808   -2.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8679   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8587   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0568   -4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   -4.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   -5.6784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532   -2.9326    0.0000 F   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  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END

HMDB0250309
     RDKit          3D
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-
 67 68  0  0  0  0  0  0  0  0999 V2000
    6.4232   -5.1685    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -4.0128    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -3.6535    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -2.5241    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.2681    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -0.1289    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.3982    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    0.7285    0.4205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8191    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.2224    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -0.3392   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.8989   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.9043    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   -1.4745    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -0.5504   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462   -1.3357   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    0.6597    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -0.1828   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.3312    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.2301    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    1.7244   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    1.5764   -1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    2.8296   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    3.9082   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    4.0245   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    5.1150   -3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    6.0999   -3.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    7.1423   -4.0293 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    5.9723   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    4.9088   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    4.8293   -0.1529 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -5.0173    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -5.1875   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -6.1224    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891   -3.1700   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -4.3310   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -3.3218    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -4.4984    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -2.8826    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -2.3395    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432   -1.0207    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.4924   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.0611    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    0.8048    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -1.3332    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -0.5541   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    1.8655    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.2684    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.3347   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -1.3295   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -2.3559   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -1.8515    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9137   -2.0031   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8055   -0.6546   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640   -1.9512    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    0.4678    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211    1.0994    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    1.4407    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360    0.0026   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -1.0551   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.7392   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -0.2913    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.6634    3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    2.8581    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    3.3086   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    5.1664   -4.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    6.7325   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 20 10  1  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 29 67  1  0
M  END

  Mrv1652309112109192D          

 31 32  0  0  0  0            999 V2000
    4.9231   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8771   -1.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716   -0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8587   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8495   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6421   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2366   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8311   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086   -1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6646   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4808   -2.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8679   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8587   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0568   -4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   -4.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   -5.6784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532   -2.9326    0.0000 F   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  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250309

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)NC1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36F2N2O/c1-5-6-7-8-9-16-30(25(31)29-24-15-14-22(27)17-23(24)28)19-21-12-10-20(11-13-21)18-26(2,3)4/h10-15,17H,5-9,16,18-19H2,1-4H3,(H,29,31)

> <INCHI_KEY>
QKJLDOBXDUVGEE-UHFFFAOYSA-N

> <FORMULA>
C26H36F2N2O

> <MOLECULAR_WEIGHT>
430.584

> <EXACT_MASS>
430.279570113

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.33079045038122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-difluorophenyl)-3-{[4-(2,2-dimethylpropyl)phenyl]methyl}-3-heptylurea

> <ALOGPS_LOGP>
7.03

> <JCHEM_LOGP>
7.981869716333334

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50968194584985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4240053709110287

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
125.38000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-difluorophenyl)-3-{[4-(2,2-dimethylpropyl)phenyl]methyl}-3-heptylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250309
     RDKit          3D
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-
 67 68  0  0  0  0  0  0  0  0999 V2000
    6.4232   -5.1685    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -4.0128    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -3.6535    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -2.5241    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.2681    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -0.1289    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.3982    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    0.7285    0.4205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8191    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.2224    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -0.3392   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.8989   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.9043    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   -1.4745    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -0.5504   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462   -1.3357   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    0.6597    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -0.1828   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.3312    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.2301    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    1.7244   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    1.5764   -1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    2.8296   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    3.9082   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    4.0245   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    5.1150   -3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    6.0999   -3.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    7.1423   -4.0293 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    5.9723   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    4.9088   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    4.8293   -0.1529 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -5.0173    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -5.1875   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -6.1224    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891   -3.1700   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -4.3310   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -3.3218    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -4.4984    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -2.8826    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -2.3395    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432   -1.0207    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.4924   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.0611    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    0.8048    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -1.3332    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -0.5541   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    1.8655    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.2684    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.3347   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -1.3295   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -2.3559   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -1.8515    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9137   -2.0031   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8055   -0.6546   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640   -1.9512    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    0.4678    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211    1.0994    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    1.4407    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360    0.0026   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -1.0551   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.7392   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -0.2913    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.6634    3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    2.8581    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    3.3086   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    5.1664   -4.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    6.7325   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 20 10  1  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 29 67  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.190  -4.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.779  -3.552   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.259  -3.979   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.368  -2.912   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.848  -3.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.958  -2.271   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      18.437  -2.698   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      19.547  -1.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.027  -2.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.136  -0.989   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.616  -1.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.986  -2.912   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.876  -3.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.396  -3.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.465  -3.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.575  -2.271   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.685  -1.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.643  -3.381   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.507  -1.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.807  -4.193   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.697  -5.261   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      20.287  -4.620   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      20.657  -6.115   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.136  -6.542   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.506  -8.037   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.396  -9.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.917  -8.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.547  -7.183   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0      21.766 -10.600   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0      23.246  -5.474   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31   25                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0250309
HETATM    1  C1  UNL     1       6.423  -5.168   0.135  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.426  -4.013   0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.033  -3.654   1.490  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.046  -2.524   1.571  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.602  -1.268   0.955  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.633  -0.129   1.034  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.331  -0.398   0.322  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.426   0.728   0.421  1.00  0.00           N  
HETATM    9  C8  UNL     1       0.512   0.819   1.517  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.808   0.222   1.224  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.048  -0.339  -0.000  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.289  -0.899  -0.272  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.297  -0.904   0.669  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.624  -1.475   0.454  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.641  -0.550  -0.103  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.946  -1.336  -0.250  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.928   0.660   0.720  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.218  -0.183  -1.529  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.027  -0.331   1.896  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.787   0.230   2.172  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.481   1.724  -0.583  1.00  0.00           C  
HETATM   22  O1  UNL     1       2.324   1.576  -1.489  1.00  0.00           O  
HETATM   23  N2  UNL     1       0.617   2.830  -0.549  1.00  0.00           N  
HETATM   24  C21 UNL     1       0.530   3.908  -1.450  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.336   4.024  -2.555  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.206   5.115  -3.414  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.281   6.100  -3.192  1.00  0.00           C  
HETATM   28  F1  UNL     1       0.170   7.142  -4.029  1.00  0.00           F  
HETATM   29  C25 UNL     1      -0.518   5.972  -2.085  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.411   4.909  -1.222  1.00  0.00           C  
HETATM   31  F2  UNL     1      -1.215   4.829  -0.153  1.00  0.00           F  
HETATM   32  H1  UNL     1       7.110  -5.017   0.996  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.989  -5.188  -0.822  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.857  -6.122   0.248  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.989  -3.170  -0.357  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.589  -4.331  -0.538  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.973  -3.322   2.019  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.621  -4.498   2.063  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.125  -2.883   1.036  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.795  -2.339   2.628  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.543  -1.021   1.469  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.878  -1.492  -0.097  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.362   0.061   2.108  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.111   0.805   0.688  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.885  -1.333   0.663  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.601  -0.554  -0.761  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.450   1.865   1.904  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.014   0.268   2.378  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.261  -0.335  -0.734  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.452  -1.329  -1.231  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.558  -2.356  -0.219  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.005  -1.852   1.437  1.00  0.00           H  
HETATM   53  H22 UNL     1      -6.914  -2.003  -1.134  1.00  0.00           H  
HETATM   54  H23 UNL     1      -7.806  -0.655  -0.397  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.164  -1.951   0.628  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.649   0.468   1.542  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.021   1.099   1.208  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.434   1.441   0.079  1.00  0.00           H  
HETATM   59  H28 UNL     1      -6.136   0.003  -2.160  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.723  -1.055  -2.007  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.633   0.739  -1.561  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.757  -0.291   2.693  1.00  0.00           H  
HETATM   63  H32 UNL     1      -1.618   0.663   3.132  1.00  0.00           H  
HETATM   64  H33 UNL     1      -0.073   2.858   0.268  1.00  0.00           H  
HETATM   65  H34 UNL     1       2.080   3.309  -2.805  1.00  0.00           H  
HETATM   66  H35 UNL     1       1.866   5.166  -4.279  1.00  0.00           H  
HETATM   67  H36 UNL     1      -1.253   6.732  -1.887  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   21
CONECT    9   10   47   48
CONECT   10   11   11   20
CONECT   11   12   49
CONECT   12   13   13   50
CONECT   13   14   19
CONECT   14   15   51   52
CONECT   15   16   17   18
CONECT   16   53   54   55
CONECT   17   56   57   58
CONECT   18   59   60   61
CONECT   19   20   20   62
CONECT   20   63
CONECT   21   22   22   23
CONECT   23   24   64
CONECT   24   25   25   30
CONECT   25   26   65
CONECT   26   27   27   66
CONECT   27   28   29
CONECT   29   30   30   67
CONECT   30   31
END

HMDB0250309
     RDKit          3D
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-
 67 68  0  0  0  0  0  0  0  0999 V2000
    6.4232   -5.1685    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -4.0128    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -3.6535    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -2.5241    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.2681    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -0.1289    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.3982    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    0.7285    0.4205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8191    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.2224    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -0.3392   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.8989   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.9043    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   -1.4745    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -0.5504   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462   -1.3357   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    0.6597    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -0.1828   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.3312    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.2301    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    1.7244   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    1.5764   -1.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    2.8296   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    3.9082   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    4.0245   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    5.1150   -3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    6.0999   -3.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    7.1423   -4.0293 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    5.9723   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    4.9088   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    4.8293   -0.1529 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -5.0173    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -5.1875   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -6.1224    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891   -3.1700   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893   -4.3310   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -3.3218    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -4.4984    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -2.8826    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -2.3395    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432   -1.0207    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.4924   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.0611    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    0.8048    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -1.3332    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -0.5541   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    1.8655    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.2684    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.3347   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -1.3295   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -2.3559   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050   -1.8515    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9137   -2.0031   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8055   -0.6546   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640   -1.9512    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    0.4678    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211    1.0994    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344    1.4407    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360    0.0026   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -1.0551   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.7392   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -0.2913    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.6634    3.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    2.8581    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    3.3086   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    5.1664   -4.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    6.7325   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 20 10  1  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 29 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DDPMHU	HMDB
N'-(2,4-difluororphenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptylurea	HMDB

Chemical Formula

C₂₆H₃₆F₂N₂O

Average Molecular Weight

430.584

Monoisotopic Molecular Weight

430.279570113

IUPAC Name

1-(2,4-difluorophenyl)-3-{[4-(2,2-dimethylpropyl)phenyl]methyl}-3-heptylurea

Traditional Name

1-(2,4-difluorophenyl)-3-{[4-(2,2-dimethylpropyl)phenyl]methyl}-3-heptylurea

CAS Registry Number

Not Available

SMILES

CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)NC1=C(F)C=C(F)C=C1

InChI Identifier

InChI=1S/C26H36F2N2O/c1-5-6-7-8-9-16-30(25(31)29-24-15-14-22(27)17-23(24)28)19-21-12-10-20(11-13-21)18-26(2,3)4/h10-15,17H,5-9,16,18-19H2,1-4H3,(H,29,31)

InChI Key

QKJLDOBXDUVGEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Phenylpropane
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Carbonic acid derivative
Urea
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	7.03	ALOGPS
logP	7.98	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.34 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.38 m³·mol⁻¹	ChemAxon
Polarizability	49.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.337	30932474
DeepCCS	[M-H]-	214.979	30932474
DeepCCS	[M-2H]-	249.221	30932474
DeepCCS	[M+Na]+	224.909	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.3	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	208.4	32859911
AllCCS	[M+Na-2H]-	209.3	32859911
AllCCS	[M+HCOO]-	210.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-	CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)NC1=C(F)C=C(F)C=C1	4062.4	Standard polar	33892256
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-	CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)NC1=C(F)C=C(F)C=C1	2673.3	Standard non polar	33892256
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-	CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)NC1=C(F)C=C(F)C=C1	2957.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-,1TMS,isomer #1	CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	2794.8	Semi standard non polar	33892256
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-,1TMS,isomer #1	CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	2617.4	Standard non polar	33892256
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-,1TMS,isomer #1	CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	3081.7	Standard polar	33892256
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-,1TBDMS,isomer #1	CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	3044.9	Semi standard non polar	33892256
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-,1TBDMS,isomer #1	CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	2815.5	Standard non polar	33892256
Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-,1TBDMS,isomer #1	CCCCCCCN(CC1=CC=C(CC(C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	3170.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-4903100000-1506f7b1c7f3abd3030c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- 10V, Positive-QTOF	splash10-001i-0201900000-5f02ac962a3d7a4d19ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- 20V, Positive-QTOF	splash10-001i-3446900000-ce34777f53f8c9157d66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- 40V, Positive-QTOF	splash10-0bt9-2910000000-0f7c435ece2dab9901b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- 10V, Negative-QTOF	splash10-00di-0190300000-65741ebd0ed5fa2235a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- 20V, Negative-QTOF	splash10-024i-0893300000-9d2dd409065b3d32b21f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- 40V, Negative-QTOF	splash10-004i-1937100000-363aaaab63fee67812ec	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

111960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125893

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 Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl- (HMDB0250309)

MOL for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

3D MOL for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

3D SDF for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

3D-SDF for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

PDB for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

3D PDB for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

SMILES for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

INCHI for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

Structure for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

3D Structure for HMDB0250309 (Urea, N'-(2,4-difluorophenyl)-N-((4-(2,2-dimethylpropyl)phenyl)methyl)-N-heptyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra