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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:02:21 UTC

Update Date

2021-09-26 23:00:28 UTC

HMDB ID

HMDB0249528

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cadazolid

Description

Cadazolid belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review a significant number of articles have been published on Cadazolid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cadazolid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cadazolid 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

  Mrv1652309112106022D          

 42 47  0  0  0  0            999 V2000
    1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8019   -1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636   -1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4509   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0138   -2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -1.9193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7834   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5586   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298   -2.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368   -2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4546   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2426   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9841   -1.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518   -0.4049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -3.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 18 38  1  0  0  0  0
 11 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

HMDB0249528
     RDKit          3D
Cadazolid
 71 76  0  0  0  0  0  0  0  0999 V2000
   -8.0549    3.7808    3.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3525    3.0083    2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6745    2.8077    2.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3049    2.3242    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6105    1.4085    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6673    0.7532    0.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604   -0.1809   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7080   -1.4279   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4728   -0.4496   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.9634    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    0.3094   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.5378    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -0.1729   -0.7331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.4001   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.4916   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.4371   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.8119    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.5883   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -2.2849   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.8220   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -1.3902    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -0.9325    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.8843   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471   -0.4452    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194    0.8847    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.7586    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    1.6111   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8813    2.9313   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9344   -0.6009    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588   -1.3371    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422   -2.5957    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -1.3115   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -1.7668   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -2.1806   -2.9063 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -2.1262    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.6468   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    1.4382    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.6825    1.2615 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    2.0780    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.8726    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    2.5323    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    3.3490    3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2243    2.0113    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6799    1.2673    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939   -0.1815   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838   -2.3652   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9529   -1.4995    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2623    0.1749   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320   -0.8230   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.3975   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    0.4724   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    1.4537   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -1.0059   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.1971   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    0.1670    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -3.3007    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -3.2159   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.4261    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   -0.5942    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.5708   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205    1.2303    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9626    1.1340    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8557    1.3149   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    1.5143   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    3.1266   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397   -1.2656   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -3.2222    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -1.7903    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.9004   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.9842   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    2.7910    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  2  0
 33 34  1  0
 16 35  1  0
 35 36  1  0
 12 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41  4  1  0
  9  7  1  0
 40 10  1  0
 36 13  1  0
 33 20  1  0
 30 24  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 21 58  1  0
 22 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 39 71  1  0
M  END

  Mrv1652309112106022D          

 42 47  0  0  0  0            999 V2000
    1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8019   -1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636   -1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0138   -2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -1.9193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7834   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5586   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298   -2.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368   -2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4546   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2426   -1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9841   -1.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518   -0.4049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -3.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 18 38  1  0  0  0  0
 11 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249528

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1CN(C(=O)O1)C1=CC(F)=C(OCC2(O)CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)

> <INCHI_KEY>
XWFCFMXQTBGXQW-UHFFFAOYSA-N

> <FORMULA>
C29H29F2N3O8

> <MOLECULAR_WEIGHT>
585.561

> <EXACT_MASS>
585.192271232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.33501593136731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-7-[4-({2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)-4-hydroxypiperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.0372033066666644

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.835146191081115

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.060519595431377

> <JCHEM_PKA_STRONGEST_BASIC>
0.30881267921261424

> <JCHEM_POLAR_SURFACE_AREA>
140.07999999999998

> <JCHEM_REFRACTIVITY>
145.16250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-6-fluoro-7-(4-{2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxymethyl}-4-hydroxypiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249528
     RDKit          3D
Cadazolid
 71 76  0  0  0  0  0  0  0  0999 V2000
   -8.0549    3.7808    3.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3525    3.0083    2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6745    2.8077    2.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3049    2.3242    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6105    1.4085    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6673    0.7532    0.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604   -0.1809   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7080   -1.4279   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4728   -0.4496   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.9634    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    0.3094   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.5378    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -0.1729   -0.7331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.4001   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.4916   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.4371   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.8119    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.5883   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -2.2849   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.8220   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -1.3902    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -0.9325    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.8843   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471   -0.4452    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194    0.8847    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.7586    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    1.6111   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8813    2.9313   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9344   -0.6009    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588   -1.3371    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422   -2.5957    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -1.3115   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -1.7668   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -2.1806   -2.9063 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -2.1262    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.6468   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    1.4382    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.6825    1.2615 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    2.0780    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.8726    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    2.5323    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    3.3490    3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2243    2.0113    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6799    1.2673    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939   -0.1815   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838   -2.3652   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9529   -1.4995    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2623    0.1749   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320   -0.8230   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.3975   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    0.4724   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    1.4537   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -1.0059   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.1971   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    0.1670    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -3.3007    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -3.2159   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.4261    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   -0.5942    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.5708   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205    1.2303    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9626    1.1340    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8557    1.3149   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    1.5143   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    3.1266   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397   -1.2656   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -3.2222    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -1.7903    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.9004   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.9842   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    2.7910    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  2  0
 33 34  1  0
 16 35  1  0
 35 36  1  0
 12 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41  4  1  0
  9  7  1  0
 40 10  1  0
 36 13  1  0
 33 20  1  0
 30 24  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 21 58  1  0
 22 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 39 71  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       3.437  -5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897  -5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.208  -4.674   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.025  -3.368   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.564  -3.421   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.380  -2.116   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.919  -2.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.642  -3.529   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.826  -4.835   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.287  -4.781   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      19.181  -3.583   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      20.129  -2.369   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.576  -2.896   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.522  -4.435   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.042  -4.859   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.515  -6.307   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.853  -2.035   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.237  -2.710   0.000  0.00  0.00           O+0
HETATM   37  F   UNK     0      14.657  -0.756   0.000  0.00  0.00           F+0
HETATM   38  O   UNK     0      11.486  -5.926   0.000  0.00  0.00           O+0
HETATM   39  F   UNK     0       8.002  -0.000   0.000  0.00  0.00           F+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9    4                                                  
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21   38                                             
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33                                                            
CONECT   35   31   36                                                       
CONECT   36   35                                                            
CONECT   37   24                                                            
CONECT   38   18                                                            
CONECT   39   11                                                            
CONECT   40    6   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0249528
HETATM    1  O1  UNL     1      -8.055   3.781   3.570  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.352   3.008   2.645  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.674   2.808   2.318  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.305   2.324   1.911  1.00  0.00           C  
HETATM    5  C3  UNL     1      -7.611   1.408   0.914  1.00  0.00           C  
HETATM    6  N1  UNL     1      -6.667   0.753   0.208  1.00  0.00           N  
HETATM    7  C4  UNL     1      -7.060  -0.181  -0.808  1.00  0.00           C  
HETATM    8  C5  UNL     1      -7.708  -1.428  -0.325  1.00  0.00           C  
HETATM    9  C6  UNL     1      -8.473  -0.450  -1.137  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.340   0.963   0.445  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.339   0.309  -0.257  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.987   0.538   0.002  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.020  -0.173  -0.733  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.914   0.400  -1.470  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.280  -0.492  -1.428  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.381  -1.437  -0.284  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.929  -0.812   0.809  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.301  -2.588  -0.692  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.557  -2.285  -1.004  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.733  -1.822  -0.636  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.104  -1.390   0.627  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.372  -0.932   0.896  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.331  -0.884  -0.083  1.00  0.00           C  
HETATM   24  N3  UNL     1       7.647  -0.445   0.197  1.00  0.00           N  
HETATM   25  C18 UNL     1       8.119   0.885   0.437  1.00  0.00           C  
HETATM   26  C19 UNL     1       9.624   0.759   0.507  1.00  0.00           C  
HETATM   27  C20 UNL     1      10.245   1.611  -0.560  1.00  0.00           C  
HETATM   28  O5  UNL     1       9.881   2.931  -0.324  1.00  0.00           O  
HETATM   29  O6  UNL     1       9.934  -0.601   0.369  1.00  0.00           O  
HETATM   30  C21 UNL     1       8.759  -1.337   0.276  1.00  0.00           C  
HETATM   31  O7  UNL     1       8.742  -2.596   0.267  1.00  0.00           O  
HETATM   32  C22 UNL     1       5.973  -1.311  -1.351  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.726  -1.767  -1.638  1.00  0.00           C  
HETATM   34  F1  UNL     1       4.404  -2.181  -2.906  1.00  0.00           F  
HETATM   35  C24 UNL     1      -0.933  -2.126   0.072  1.00  0.00           C  
HETATM   36  C25 UNL     1      -2.071  -1.647  -0.801  1.00  0.00           C  
HETATM   37  C26 UNL     1      -2.638   1.438   0.982  1.00  0.00           C  
HETATM   38  F2  UNL     1      -1.315   1.683   1.262  1.00  0.00           F  
HETATM   39  C27 UNL     1      -3.644   2.078   1.669  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.990   1.873   1.435  1.00  0.00           C  
HETATM   41  C29 UNL     1      -5.966   2.532   2.146  1.00  0.00           C  
HETATM   42  O8  UNL     1      -5.622   3.349   3.035  1.00  0.00           O  
HETATM   43  H1  UNL     1     -10.224   2.011   2.604  1.00  0.00           H  
HETATM   44  H2  UNL     1      -8.680   1.267   0.764  1.00  0.00           H  
HETATM   45  H3  UNL     1      -6.394  -0.181  -1.723  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.384  -2.365  -0.768  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.953  -1.499   0.748  1.00  0.00           H  
HETATM   48  H6  UNL     1      -9.262   0.175  -0.736  1.00  0.00           H  
HETATM   49  H7  UNL     1      -8.732  -0.823  -2.177  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.593  -0.398  -1.018  1.00  0.00           H  
HETATM   51  H9  UNL     1      -1.218   0.472  -2.563  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.704   1.454  -1.134  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.463  -1.006  -2.420  1.00  0.00           H  
HETATM   54  H12 UNL     1       1.176   0.197  -1.345  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.885   0.167   0.667  1.00  0.00           H  
HETATM   56  H14 UNL     1       1.325  -3.301   0.216  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.763  -3.216  -1.472  1.00  0.00           H  
HETATM   58  H16 UNL     1       3.393  -1.426   1.417  1.00  0.00           H  
HETATM   59  H17 UNL     1       5.641  -0.594   1.905  1.00  0.00           H  
HETATM   60  H18 UNL     1       7.785   1.571  -0.379  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.721   1.230   1.428  1.00  0.00           H  
HETATM   62  H20 UNL     1       9.963   1.134   1.494  1.00  0.00           H  
HETATM   63  H21 UNL     1       9.856   1.315  -1.564  1.00  0.00           H  
HETATM   64  H22 UNL     1      11.346   1.514  -0.556  1.00  0.00           H  
HETATM   65  H23 UNL     1       9.078   3.127  -0.860  1.00  0.00           H  
HETATM   66  H24 UNL     1       6.740  -1.266  -2.109  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.825  -3.222   0.103  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.187  -1.790   1.106  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.900  -1.900  -1.867  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.050  -1.984  -0.452  1.00  0.00           H  
HETATM   71  H29 UNL     1      -3.384   2.791   2.443  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   43
CONECT    4    5    5   41
CONECT    5    6   44
CONECT    6    7   10
CONECT    7    8    9   45
CONECT    8    9   46   47
CONECT    9   48   49
CONECT   10   11   11   40
CONECT   11   12   50
CONECT   12   13   37   37
CONECT   13   14   36
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   18   35
CONECT   17   55
CONECT   18   19   56   57
CONECT   19   20
CONECT   20   21   21   33
CONECT   21   22   58
CONECT   22   23   23   59
CONECT   23   24   32
CONECT   24   25   30
CONECT   25   26   60   61
CONECT   26   27   29   62
CONECT   27   28   63   64
CONECT   28   65
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   33   66
CONECT   33   34
CONECT   35   36   67   68
CONECT   36   69   70
CONECT   37   38   39
CONECT   39   40   40   71
CONECT   40   41
CONECT   41   42   42
END

HMDB0249528
     RDKit          3D
Cadazolid
 71 76  0  0  0  0  0  0  0  0999 V2000
   -8.0549    3.7808    3.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3525    3.0083    2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6745    2.8077    2.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3049    2.3242    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6105    1.4085    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6673    0.7532    0.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604   -0.1809   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7080   -1.4279   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4728   -0.4496   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.9634    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    0.3094   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.5378    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -0.1729   -0.7331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.4001   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.4916   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.4371   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.8119    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.5883   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -2.2849   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.8220   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -1.3902    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -0.9325    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.8843   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471   -0.4452    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1194    0.8847    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.7586    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    1.6111   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8813    2.9313   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9344   -0.6009    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588   -1.3371    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422   -2.5957    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -1.3115   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -1.7668   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -2.1806   -2.9063 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -2.1262    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.6468   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    1.4382    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.6825    1.2615 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    2.0780    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.8726    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    2.5323    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    3.3490    3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2243    2.0113    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6799    1.2673    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939   -0.1815   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3838   -2.3652   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9529   -1.4995    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2623    0.1749   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320   -0.8230   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.3975   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    0.4724   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    1.4537   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -1.0059   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.1971   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    0.1670    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -3.3007    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -3.2159   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -1.4261    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   -0.5942    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.5708   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205    1.2303    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9626    1.1340    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8557    1.3149   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    1.5143   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    3.1266   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397   -1.2656   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -3.2222    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -1.7903    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.9004   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.9842   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    2.7910    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  2  0
 33 34  1  0
 16 35  1  0
 35 36  1  0
 12 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41  4  1  0
  9  7  1  0
 40 10  1  0
 36 13  1  0
 33 20  1  0
 30 24  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 21 58  1  0
 22 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 32 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 39 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Cyclopropyl-6-fluoro-7-[4-[2-fluoro-4-[5(R )-(hydroxymethyl)-2-oxooxazolidin-3-yl]phenoxymethyl]-4-hydroxypiperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-7-[4-[2-fluoro-4-[5(R )-(hydroxymethyl)-2-oxooxazolidin-3-yl]phenoxymethyl]-4-hydroxypiperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylate	HMDB

Chemical Formula

C₂₉H₂₉F₂N₃O₈

Average Molecular Weight

585.561

Monoisotopic Molecular Weight

585.192271232

IUPAC Name

1-cyclopropyl-6-fluoro-7-[4-({2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)-4-hydroxypiperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

1-cyclopropyl-6-fluoro-7-(4-{2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxymethyl}-4-hydroxypiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1CN(C(=O)O1)C1=CC(F)=C(OCC2(O)CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C=C1

InChI Identifier

InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)

InChI Key

XWFCFMXQTBGXQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
Fluoroquinolone
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Phenoxy compound
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Alkyl aryl ether
Halobenzene
Fluorobenzene
Benzenoid
Aryl halide
Oxazolidinone
Piperidine
Aryl fluoride
Monocyclic benzene moiety
Pyridine
Heteroaromatic compound
Vinylogous amide
Carbamic acid ester
Oxazolidine
Tertiary alcohol
Tertiary amine
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Azacycle
Organonitrogen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organohalogen compound
Organic oxide
Alcohol
Organofluoride
Organooxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249528)

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	1.43	ALOGPS
logP	2.04	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.06	ChemAxon
pKa (Strongest Basic)	0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.16 m³·mol⁻¹	ChemAxon
Polarizability	58.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.847	30932474
DeepCCS	[M-H]-	226.001	30932474
DeepCCS	[M-2H]-	259.24	30932474
DeepCCS	[M+Na]+	233.588	30932474
AllCCS	[M+H]+	222.2	32859911
AllCCS	[M+H-H2O]+	221.2	32859911
AllCCS	[M+NH4]+	223.0	32859911
AllCCS	[M+Na]+	223.3	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	213.5	32859911
AllCCS	[M+HCOO]-	215.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cadazolid	OCC1CN(C(=O)O1)C1=CC(F)=C(OCC2(O)CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C=C1	4838.0	Standard polar	33892256
Cadazolid	OCC1CN(C(=O)O1)C1=CC(F)=C(OCC2(O)CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C=C1	4140.3	Standard non polar	33892256
Cadazolid	OCC1CN(C(=O)O1)C1=CC(F)=C(OCC2(O)CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C=C1	5526.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cadazolid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - Cadazolid 10V, Negative-QTOF	splash10-001i-0000090000-b6d4a97837b56017a985	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadazolid 20V, Negative-QTOF	splash10-059x-0220190000-f607cae0d6a1388755d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadazolid 40V, Negative-QTOF	splash10-008l-0910120000-c9998bed8d5cf3e5ec26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadazolid 10V, Positive-QTOF	splash10-000i-0000090000-55eab0c7d353a97451ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadazolid 20V, Positive-QTOF	splash10-0gb9-0001090000-3524ae47409686c62c2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cadazolid 40V, Positive-QTOF	splash10-052n-0129020000-bfb49473b835639e305c	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

64880808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cadazolid

METLIN ID

Not Available

PubChem Compound

66720278

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 Cadazolid (HMDB0249528)

MOL for HMDB0249528 (Cadazolid)

3D MOL for HMDB0249528 (Cadazolid)

3D SDF for HMDB0249528 (Cadazolid)

3D-SDF for HMDB0249528 (Cadazolid)

PDB for HMDB0249528 (Cadazolid)

3D PDB for HMDB0249528 (Cadazolid)

SMILES for HMDB0249528 (Cadazolid)

INCHI for HMDB0249528 (Cadazolid)

Structure for HMDB0249528 (Cadazolid)

3D Structure for HMDB0249528 (Cadazolid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra