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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:50:39 UTC

Update Date

2021-09-26 23:17:43 UTC

HMDB ID

HMDB0259888

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Wander

Description

Wander belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review a significant number of articles have been published on Wander. This compound has been identified in human blood as reported by (PMID: 31557052 ). Wander is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Wander 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

  Mrv1652309122100502D          

 35 39  0  0  0  0            999 V2000
    2.5559   -9.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -9.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -9.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -9.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    0.0000    0.0000    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
    0.7145    1.2375    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
    1.4289    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
    0.0470    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.3320    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
    1.3819    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END

HMDB0259888
     RDKit          3D
Wander
 58 62  0  0  0  0  0  0  0  0999 V2000
    3.1676    1.8576    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    1.0280    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.1991   -0.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    0.1723    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -0.5532   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -0.6764   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -0.0508    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -0.1445    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863   -0.7603   -0.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617   -0.6893    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532    0.0143    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0872    0.4128    1.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    0.6633    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    0.7810    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.9870    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.6610    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    1.6468    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    0.9464   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.9268   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    1.8216   -1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.0623    0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -0.2034   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204    0.5434   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2087    0.3487   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8196   -0.6200   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2843   -0.8310   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9722   -1.6913    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3752   -1.6584   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5477   -0.3924   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1761   -0.1044   -1.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449   -1.3803    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -1.1887    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.2753   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.5878   -2.4048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2930   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.4812   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728   -1.0472   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -1.2369   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9458   -1.6811    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088   -0.0334   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1747    0.8592    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -0.7133    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    1.0120    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313    1.1543    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    1.3452    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    2.1936    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    2.1811    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.7792    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    1.3115   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7890    0.9688   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9123   -1.5952    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7207   -2.5589   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1607   -0.6253   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9910    0.3981   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9373    0.5486   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5595   -2.1458    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -1.8020    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.2564   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  1  0
 33 35  2  0
 14  4  1  0
 35 15  1  0
 12  8  1  0
 32 22  1  0
 30 26  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 35 58  1  0
M  END

  Mrv1652309122100502D          

 35 39  0  0  0  0            999 V2000
    2.5559   -9.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -9.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -9.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -9.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    0.0000    0.0000    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
    0.7145    1.2375    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
    1.4289    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
    0.0470    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.3320    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
    1.3819    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259888

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(C=CC(=C1)C(=O)NC1=CC=C(C=C1)C1=NCCN1)C(=O)NC1=CC=C(C=C1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23ClN6O2/c27-22-15-18(25(34)32-19-6-1-16(2-7-19)23-28-11-12-29-23)5-10-21(22)26(35)33-20-8-3-17(4-9-20)24-30-13-14-31-24/h1-10,15H,11-14H2,(H,28,29)(H,30,31)(H,32,34)(H,33,35)

> <INCHI_KEY>
UJQGBYRKCZQJJS-UHFFFAOYSA-N

> <FORMULA>
C26H23ClN6O2

> <MOLECULAR_WEIGHT>
486.96

> <EXACT_MASS>
486.1571017

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
53.398209456389125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.261518095000001

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.525041959489965

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.923229168903976

> <JCHEM_PKA_STRONGEST_BASIC>
9.84154014882148

> <JCHEM_POLAR_SURFACE_AREA>
106.98

> <JCHEM_REFRACTIVITY>
139.84959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259888
     RDKit          3D
Wander
 58 62  0  0  0  0  0  0  0  0999 V2000
    3.1676    1.8576    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    1.0280    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.1991   -0.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    0.1723    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -0.5532   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -0.6764   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -0.0508    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -0.1445    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863   -0.7603   -0.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617   -0.6893    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532    0.0143    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0872    0.4128    1.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    0.6633    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    0.7810    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.9870    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.6610    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    1.6468    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    0.9464   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.9268   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    1.8216   -1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.0623    0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -0.2034   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204    0.5434   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2087    0.3487   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8196   -0.6200   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2843   -0.8310   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9722   -1.6913    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3752   -1.6584   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5477   -0.3924   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1761   -0.1044   -1.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449   -1.3803    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -1.1887    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.2753   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.5878   -2.4048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2930   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.4812   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728   -1.0472   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -1.2369   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9458   -1.6811    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088   -0.0334   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1747    0.8592    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -0.7133    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    1.0120    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313    1.1543    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    1.3452    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    2.1936    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    2.1811    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.7792    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    1.3115   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7890    0.9688   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9123   -1.5952    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7207   -2.5589   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1607   -0.6253   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9910    0.3981   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9373    0.5486   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5595   -2.1458    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -1.8020    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.2564   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  1  0
 33 35  2  0
 14  4  1  0
 35 15  1  0
 12  8  1  0
 32 22  1  0
 30 26  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 35 58  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       4.771 -18.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231 -18.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.755 -17.075   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.247 -17.075   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.088   4.755   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.564   6.220   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.104   6.220   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.580   4.755   0.000  0.00  0.00           N+0
HETATM   35 Cl   UNK     0       0.000  -4.620   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
CONECT   35   17                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0259888
HETATM    1  O1  UNL     1       3.168   1.858   1.432  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.763   1.028   0.568  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.687   0.199  -0.071  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.087   0.172   0.142  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.866  -0.553  -0.780  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.218  -0.676  -0.695  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.863  -0.051   0.360  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.324  -0.144   0.504  1.00  0.00           C  
HETATM    9  N2  UNL     1      10.086  -0.760  -0.330  1.00  0.00           N  
HETATM   10  C7  UNL     1      11.462  -0.689   0.060  1.00  0.00           C  
HETATM   11  C8  UNL     1      11.453   0.014   1.387  1.00  0.00           C  
HETATM   12  N3  UNL     1      10.087   0.413   1.554  1.00  0.00           N  
HETATM   13  C9  UNL     1       7.140   0.663   1.276  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.751   0.781   1.176  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.330   0.987   0.288  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.475   1.661   1.127  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.904   1.647   0.883  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.362   0.946  -0.208  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.796   0.927  -0.467  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.283   1.822  -1.199  1.00  0.00           O  
HETATM   21  N4  UNL     1      -3.630  -0.062   0.080  1.00  0.00           N  
HETATM   22  C16 UNL     1      -5.023  -0.203  -0.086  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.820   0.543  -0.918  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.209   0.349  -1.020  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.820  -0.620  -0.270  1.00  0.00           C  
HETATM   26  C20 UNL     1      -9.284  -0.831  -0.369  1.00  0.00           C  
HETATM   27  N5  UNL     1      -9.972  -1.691   0.271  1.00  0.00           N  
HETATM   28  C21 UNL     1     -11.375  -1.658  -0.037  1.00  0.00           C  
HETATM   29  C22 UNL     1     -11.548  -0.392  -0.820  1.00  0.00           C  
HETATM   30  N6  UNL     1     -10.176  -0.104  -1.202  1.00  0.00           N  
HETATM   31  C23 UNL     1      -7.045  -1.380   0.569  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.689  -1.189   0.668  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.516   0.275  -1.044  1.00  0.00           C  
HETATM   34 CL1  UNL     1      -1.189  -0.588  -2.405  1.00  0.00          CL  
HETATM   35  C26 UNL     1       0.867   0.293  -0.794  1.00  0.00           C  
HETATM   36  H1  UNL     1       3.281  -0.481  -0.783  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.373  -1.047  -1.612  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.821  -1.237  -1.407  1.00  0.00           H  
HETATM   39  H4  UNL     1      11.946  -1.681   0.186  1.00  0.00           H  
HETATM   40  H5  UNL     1      12.009  -0.033  -0.655  1.00  0.00           H  
HETATM   41  H6  UNL     1      12.175   0.859   1.448  1.00  0.00           H  
HETATM   42  H7  UNL     1      11.698  -0.713   2.214  1.00  0.00           H  
HETATM   43  H8  UNL     1       9.711   1.012   2.318  1.00  0.00           H  
HETATM   44  H9  UNL     1       7.631   1.154   2.102  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.213   1.345   1.922  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.886   2.194   1.967  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.566   2.181   1.551  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.126  -0.779   0.687  1.00  0.00           H  
HETATM   49  H14 UNL     1      -5.362   1.312  -1.524  1.00  0.00           H  
HETATM   50  H15 UNL     1      -7.789   0.969  -1.694  1.00  0.00           H  
HETATM   51  H16 UNL     1     -11.912  -1.595   0.953  1.00  0.00           H  
HETATM   52  H17 UNL     1     -11.721  -2.559  -0.584  1.00  0.00           H  
HETATM   53  H18 UNL     1     -12.161  -0.625  -1.713  1.00  0.00           H  
HETATM   54  H19 UNL     1     -11.991   0.398  -0.189  1.00  0.00           H  
HETATM   55  H20 UNL     1      -9.937   0.549  -1.981  1.00  0.00           H  
HETATM   56  H21 UNL     1      -7.559  -2.146   1.156  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.077  -1.802   1.342  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.471  -0.256  -1.499  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   36
CONECT    4    5    5   14
CONECT    5    6   37
CONECT    6    7    7   38
CONECT    7    8   13
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   43
CONECT   13   14   14   44
CONECT   14   45
CONECT   15   16   16   35
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   33
CONECT   19   20   20   21
CONECT   21   22   48
CONECT   22   23   23   32
CONECT   23   24   49
CONECT   24   25   25   50
CONECT   25   26   31
CONECT   26   27   27   30
CONECT   27   28
CONECT   28   29   51   52
CONECT   29   30   53   54
CONECT   30   55
CONECT   31   32   32   56
CONECT   32   57
CONECT   33   34   35   35
CONECT   35   58
END

HMDB0259888
     RDKit          3D
Wander
 58 62  0  0  0  0  0  0  0  0999 V2000
    3.1676    1.8576    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    1.0280    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.1991   -0.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    0.1723    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -0.5532   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -0.6764   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -0.0508    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -0.1445    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863   -0.7603   -0.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617   -0.6893    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532    0.0143    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0872    0.4128    1.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    0.6633    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    0.7810    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.9870    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.6610    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    1.6468    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    0.9464   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.9268   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    1.8216   -1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.0623    0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -0.2034   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204    0.5434   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2087    0.3487   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8196   -0.6200   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2843   -0.8310   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9722   -1.6913    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3752   -1.6584   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5477   -0.3924   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1761   -0.1044   -1.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449   -1.3803    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -1.1887    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.2753   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.5878   -2.4048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2930   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.4812   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728   -1.0472   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -1.2369   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9458   -1.6811    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088   -0.0334   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1747    0.8592    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -0.7133    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    1.0120    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313    1.1543    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    1.3452    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    2.1936    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    2.1811    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.7792    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    1.3115   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7890    0.9688   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9123   -1.5952    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7207   -2.5589   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1607   -0.6253   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9910    0.3981   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9373    0.5486   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5595   -2.1458    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -1.8020    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.2564   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  1  0
 33 35  2  0
 14  4  1  0
 35 15  1  0
 12  8  1  0
 32 22  1  0
 30 26  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 35 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₃ClN₆O₂

Average Molecular Weight

486.96

Monoisotopic Molecular Weight

486.1571017

IUPAC Name

2-chloro-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide

Traditional Name

2-chloro-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide

CAS Registry Number

Not Available

SMILES

ClC1=C(C=CC(=C1)C(=O)NC1=CC=C(C=C1)C1=NCCN1)C(=O)NC1=CC=C(C=C1)C1=NCCN1

InChI Identifier

InChI=1S/C26H23ClN6O2/c27-22-15-18(25(34)32-19-6-1-16(2-7-19)23-28-11-12-29-23)5-10-21(22)26(35)33-20-8-3-17(4-9-20)24-30-13-14-31-24/h1-10,15H,11-14H2,(H,28,29)(H,30,31)(H,32,34)(H,33,35)

InChI Key

UJQGBYRKCZQJJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
2-halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Imidolactam
Vinylogous halide
2-imidazoline
Carboxamide group
Secondary carboxylic acid amide
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid amidine
Amidine
Carboxylic acid derivative
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	3.47	ALOGPS
logP	3.26	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.85 m³·mol⁻¹	ChemAxon
Polarizability	53.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
AllCCS	[M+H]+	213.202	32859911
AllCCS	[M+H-H2O]+	211.37	32859911
AllCCS	[M+Na]+	215.347	32859911
AllCCS	[M+NH4]+	214.872	32859911
AllCCS	[M-H]-	204.019	32859911
AllCCS	[M+Na-2H]-	204.56	32859911
AllCCS	[M+HCOO]-	205.304	32859911
DeepCCS	[M+H]+	205.831	30932474
DeepCCS	[M-H]-	203.436	30932474
DeepCCS	[M-2H]-	236.319	30932474
DeepCCS	[M+Na]+	211.744	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Wander	ClC1=C(C=CC(=C1)C(=O)NC1=CC=C(C=C1)C1=NCCN1)C(=O)NC1=CC=C(C=C1)C1=NCCN1	6537.0	Standard polar	33892256
Wander	ClC1=C(C=CC(=C1)C(=O)NC1=CC=C(C=C1)C1=NCCN1)C(=O)NC1=CC=C(C=C1)C1=NCCN1	5156.6	Standard non polar	33892256
Wander	ClC1=C(C=CC(=C1)C(=O)NC1=CC=C(C=C1)C1=NCCN1)C(=O)NC1=CC=C(C=C1)C1=NCCN1	5546.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Wander,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	5175.2	Semi standard non polar	33892256
Wander,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	4285.8	Standard non polar	33892256
Wander,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	7376.0	Standard polar	33892256
Wander,1TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)C=C1	5265.8	Semi standard non polar	33892256
Wander,1TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)C=C1	4564.3	Standard non polar	33892256
Wander,1TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)C=C1	7176.2	Standard polar	33892256
Wander,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C=C1Cl)C1=CC=C(C2=NCCN2)C=C1	5191.3	Semi standard non polar	33892256
Wander,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C=C1Cl)C1=CC=C(C2=NCCN2)C=C1	4484.4	Standard non polar	33892256
Wander,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C=C1Cl)C1=CC=C(C2=NCCN2)C=C1	7364.6	Standard polar	33892256
Wander,1TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)C=C1	5265.0	Semi standard non polar	33892256
Wander,1TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)C=C1	4561.9	Standard non polar	33892256
Wander,1TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)C=C1	7176.2	Standard polar	33892256
Wander,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C(=O)N(C2=CC=C(C3=NCCN3)C=C2)[Si](C)(C)C)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	5127.4	Semi standard non polar	33892256
Wander,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C(=O)N(C2=CC=C(C3=NCCN3)C=C2)[Si](C)(C)C)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	4100.4	Standard non polar	33892256
Wander,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C(=O)N(C2=CC=C(C3=NCCN3)C=C2)[Si](C)(C)C)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	7028.6	Standard polar	33892256
Wander,2TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C=C2Cl)C=C1	5158.7	Semi standard non polar	33892256
Wander,2TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C=C2Cl)C=C1	4199.7	Standard non polar	33892256
Wander,2TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C=C2Cl)C=C1	6880.5	Standard polar	33892256
Wander,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)[Si](C)(C)C)C=C1	5157.0	Semi standard non polar	33892256
Wander,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)[Si](C)(C)C)C=C1	4185.3	Standard non polar	33892256
Wander,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)[Si](C)(C)C)C=C1	6883.7	Standard polar	33892256
Wander,2TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C(Cl)=C2)C=C1	5195.1	Semi standard non polar	33892256
Wander,2TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C(Cl)=C2)C=C1	4341.2	Standard non polar	33892256
Wander,2TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C(Cl)=C2)C=C1	6869.1	Standard polar	33892256
Wander,2TMS,isomer #5	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)C(Cl)=C2)C=C1	5249.6	Semi standard non polar	33892256
Wander,2TMS,isomer #5	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)C(Cl)=C2)C=C1	4474.2	Standard non polar	33892256
Wander,2TMS,isomer #5	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)C(Cl)=C2)C=C1	6639.6	Standard polar	33892256
Wander,2TMS,isomer #6	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)[Si](C)(C)C)C=C1	5196.8	Semi standard non polar	33892256
Wander,2TMS,isomer #6	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)[Si](C)(C)C)C=C1	4324.0	Standard non polar	33892256
Wander,2TMS,isomer #6	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)[Si](C)(C)C)C=C1	6872.3	Standard polar	33892256
Wander,3TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C=C2Cl)[Si](C)(C)C)C=C1	5005.6	Semi standard non polar	33892256
Wander,3TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C=C2Cl)[Si](C)(C)C)C=C1	4007.8	Standard non polar	33892256
Wander,3TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C=C2Cl)[Si](C)(C)C)C=C1	6511.7	Standard polar	33892256
Wander,3TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C(Cl)=C2)[Si](C)(C)C)C=C1	5006.0	Semi standard non polar	33892256
Wander,3TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C(Cl)=C2)[Si](C)(C)C)C=C1	4008.1	Standard non polar	33892256
Wander,3TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C)C(Cl)=C2)[Si](C)(C)C)C=C1	6511.7	Standard polar	33892256
Wander,3TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)[Si](C)(C)C)C=C2Cl)C=C1	5091.0	Semi standard non polar	33892256
Wander,3TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)[Si](C)(C)C)C=C2Cl)C=C1	4104.1	Standard non polar	33892256
Wander,3TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)[Si](C)(C)C)C=C2Cl)C=C1	6292.8	Standard polar	33892256
Wander,3TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)[Si](C)(C)C)C(Cl)=C2)C=C1	5124.0	Semi standard non polar	33892256
Wander,3TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)[Si](C)(C)C)C(Cl)=C2)C=C1	4217.1	Standard non polar	33892256
Wander,3TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)[Si](C)(C)C)C(Cl)=C2)C=C1	6283.7	Standard polar	33892256
Wander,4TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)[Si](C)(C)C)C(Cl)=C2)[Si](C)(C)C)C=C1	4929.2	Semi standard non polar	33892256
Wander,4TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)[Si](C)(C)C)C(Cl)=C2)[Si](C)(C)C)C=C1	3941.2	Standard non polar	33892256
Wander,4TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3)[Si](C)(C)C)C(Cl)=C2)[Si](C)(C)C)C=C1	5923.3	Standard polar	33892256
Wander,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	5402.7	Semi standard non polar	33892256
Wander,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	4467.4	Standard non polar	33892256
Wander,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	7308.0	Standard polar	33892256
Wander,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)C=C1	5542.7	Semi standard non polar	33892256
Wander,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)C=C1	4732.1	Standard non polar	33892256
Wander,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)C=C1	7164.0	Standard polar	33892256
Wander,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C=C1Cl)C1=CC=C(C2=NCCN2)C=C1	5421.0	Semi standard non polar	33892256
Wander,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C=C1Cl)C1=CC=C(C2=NCCN2)C=C1	4621.5	Standard non polar	33892256
Wander,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(=O)NC2=CC=C(C3=NCCN3)C=C2)C=C1Cl)C1=CC=C(C2=NCCN2)C=C1	7296.1	Standard polar	33892256
Wander,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)C=C1	5542.4	Semi standard non polar	33892256
Wander,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)C=C1	4729.1	Standard non polar	33892256
Wander,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)C=C1	7164.1	Standard polar	33892256
Wander,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(=O)N(C2=CC=C(C3=NCCN3)C=C2)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	5508.4	Semi standard non polar	33892256
Wander,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(=O)N(C2=CC=C(C3=NCCN3)C=C2)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	4476.9	Standard non polar	33892256
Wander,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(=O)N(C2=CC=C(C3=NCCN3)C=C2)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C1=CC=C(C2=NCCN2)C=C1	6924.7	Standard polar	33892256
Wander,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C=C2Cl)C=C1	5587.6	Semi standard non polar	33892256
Wander,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C=C2Cl)C=C1	4575.8	Standard non polar	33892256
Wander,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C=C2Cl)C=C1	6792.3	Standard polar	33892256
Wander,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1	5589.2	Semi standard non polar	33892256
Wander,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1	4564.5	Standard non polar	33892256
Wander,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1	6795.7	Standard polar	33892256
Wander,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1	5630.0	Semi standard non polar	33892256
Wander,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1	4700.7	Standard non polar	33892256
Wander,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1	6784.4	Standard polar	33892256
Wander,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C(Cl)=C2)C=C1	5713.3	Semi standard non polar	33892256
Wander,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C(Cl)=C2)C=C1	4790.4	Standard non polar	33892256
Wander,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)C(Cl)=C2)C=C1	6573.9	Standard polar	33892256
Wander,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)[Si](C)(C)C(C)(C)C)C=C1	5632.0	Semi standard non polar	33892256
Wander,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)[Si](C)(C)C(C)(C)C)C=C1	4684.3	Standard non polar	33892256
Wander,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)NC3=CC=C(C4=NCCN4)C=C3)C=C2Cl)[Si](C)(C)C(C)(C)C)C=C1	6787.8	Standard polar	33892256
Wander,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C=C2Cl)[Si](C)(C)C(C)(C)C)C=C1	5604.9	Semi standard non polar	33892256
Wander,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C=C2Cl)[Si](C)(C)C(C)(C)C)C=C1	4560.0	Standard non polar	33892256
Wander,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C=C2Cl)[Si](C)(C)C(C)(C)C)C=C1	6416.6	Standard polar	33892256
Wander,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1	5604.7	Semi standard non polar	33892256
Wander,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1	4560.7	Standard non polar	33892256
Wander,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(N(C(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4)C=C3)[Si](C)(C)C(C)(C)C)C(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1	6416.6	Standard polar	33892256
Wander,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=C2Cl)C=C1	5695.1	Semi standard non polar	33892256
Wander,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=C2Cl)C=C1	4619.3	Standard non polar	33892256
Wander,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=C2Cl)C=C1	6178.2	Standard polar	33892256
Wander,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1	5727.4	Semi standard non polar	33892256
Wander,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1	4729.5	Standard non polar	33892256
Wander,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(NC(=O)C2=CC=C(C(=O)N(C3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1	6175.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Wander GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3924000000-0159a453760f7c685b01	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wander GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

59001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Jitter

METLIN ID

Not Available

PubChem Compound

65558

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 Wander (HMDB0259888)

MOL for HMDB0259888 (Wander)

3D MOL for HMDB0259888 (Wander)

3D SDF for HMDB0259888 (Wander)

3D-SDF for HMDB0259888 (Wander)

PDB for HMDB0259888 (Wander)

3D PDB for HMDB0259888 (Wander)

SMILES for HMDB0259888 (Wander)

INCHI for HMDB0259888 (Wander)

Structure for HMDB0259888 (Wander)

3D Structure for HMDB0259888 (Wander)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra