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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:13:36 UTC

Update Date

2021-09-26 23:01:35 UTC

HMDB ID

HMDB0250243

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cilnidipine

Description

Cilnidipine belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review a significant number of articles have been published on Cilnidipine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cilnidipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cilnidipine 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

  Mrv1652309112109132D          

 36 38  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    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
   -2.1434    0.4125    0.0000 N   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
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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   -3.3000    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
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  5  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   -2.0625    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
    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 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
  4 21  1  0  0  0  0
 21 22  2  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
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END

HMDB0250243
     RDKit          3D
Cilnidipine
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.2909    1.5379    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026    2.1137    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542    2.0809   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087    0.7407   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -0.1208   -0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.1081   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.2062   -0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.8484    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015   -2.0320    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338   -2.4314    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -2.9456    1.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.5917    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -3.5910    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.4218    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -1.0923    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    0.0359    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.9540    1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -1.5566    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -0.3824    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7701    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    1.4082    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.9170   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.5810   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    2.7617   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    3.2744   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    2.6266    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -0.4341    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    0.0721   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    1.3925   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.8596   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.0058   -3.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.3250   -3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -1.2050   -4.3889 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5277   -0.8378   -5.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -2.5375   -4.2401 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3535   -0.7672   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    1.7183    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    1.9103    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    0.4335    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    2.6771   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    2.6413   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    0.8610   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987    0.1845   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -1.7874    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -2.4028   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   -3.5079    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -3.8733    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -3.9118    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -4.5126    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -3.2165    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.6811    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -2.4774    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -0.5157    3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    1.4811    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.0090   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    1.1392   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    3.2414   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    4.2137    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    3.0752    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    0.4594    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    2.1073   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    2.8823   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    1.3412   -4.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -1.8326   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 27  8  1  0
 36 28  1  0
 26 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 36 64  1  0
M  CHG  2  33   1  35  -1
M  END

  Mrv1652309112109132D          

 36 38  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    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
   -2.1434    0.4125    0.0000 N   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
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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   -3.3000    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
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  5  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   -2.0625    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
    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 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
  4 21  1  0  0  0  0
 21 22  2  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
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
> <DATABASE_ID>
HMDB0250243

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3

> <INCHI_KEY>
KJEBULYHNRNJTE-UHFFFAOYSA-N

> <FORMULA>
C27H28N2O7

> <MOLECULAR_WEIGHT>
492.528

> <EXACT_MASS>
492.18965125

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.997298215404705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-methoxyethyl) 5-(3-phenylprop-2-en-1-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.102907564000001

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.463590575068523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115727177814965

> <JCHEM_POLAR_SURFACE_AREA>
117.0

> <JCHEM_REFRACTIVITY>
137.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-methoxyethyl) 5-(3-phenylprop-2-en-1-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250243
     RDKit          3D
Cilnidipine
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.2909    1.5379    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026    2.1137    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542    2.0809   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087    0.7407   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -0.1208   -0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.1081   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.2062   -0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.8484    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015   -2.0320    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338   -2.4314    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -2.9456    1.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.5917    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -3.5910    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.4218    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -1.0923    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    0.0359    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.9540    1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -1.5566    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -0.3824    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7701    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    1.4082    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.9170   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.5810   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    2.7617   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    3.2744   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    2.6266    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -0.4341    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    0.0721   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    1.3925   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.8596   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.0058   -3.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.3250   -3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -1.2050   -4.3889 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5277   -0.8378   -5.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -2.5375   -4.2401 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3535   -0.7672   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    1.7183    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    1.9103    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    0.4335    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    2.6771   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    2.6413   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    0.8610   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987    0.1845   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -1.7874    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -2.4028   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   -3.5079    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -3.8733    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -3.9118    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -4.5126    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -3.2165    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.6811    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -2.4774    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -0.5157    3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    1.4811    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.0090   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    1.1392   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    3.2414   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    4.2137    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    3.0752    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    0.4594    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    2.1073   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    2.8823   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    1.3412   -4.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -1.8326   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 27  8  1  0
 36 28  1  0
 26 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 36 64  1  0
M  CHG  2  33   1  35  -1
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      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.001   0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O-1
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    4   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   23   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    3   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0250243
HETATM    1  C1  UNL     1      -5.291   1.538   1.995  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.103   2.114   1.075  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.754   2.081  -0.235  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.609   0.741  -0.842  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.654  -0.121  -0.320  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.319   0.108  -0.236  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.878   1.206  -0.651  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.324  -0.848   0.317  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.701  -2.032   0.747  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.134  -2.431   0.683  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.765  -2.946   1.275  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.407  -2.592   1.346  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.562  -3.591   1.914  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.018  -1.422   0.928  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.462  -1.092   1.023  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.877   0.036   0.622  1.00  0.00           O  
HETATM   17  O5  UNL     1       2.404  -1.954   1.531  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.790  -1.557   1.587  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.004  -0.382   2.385  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.475   0.770   2.122  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.990   1.408   0.928  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.908   0.917  -0.342  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.483   1.581  -1.421  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.161   2.762  -1.276  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.255   3.274  -0.015  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.692   2.627   1.052  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.906  -0.434   0.370  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.446   0.072  -0.959  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.101   1.393  -1.132  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.327   1.860  -2.370  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.416   1.006  -3.459  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.068  -0.325  -3.284  1.00  0.00           C  
HETATM   33  N2  UNL     1       0.155  -1.205  -4.389  1.00  0.00           N1+
HETATM   34  O6  UNL     1       0.528  -0.838  -5.503  1.00  0.00           O  
HETATM   35  O7  UNL     1      -0.186  -2.537  -4.240  1.00  0.00           O1-
HETATM   36  C27 UNL     1      -0.354  -0.767  -2.050  1.00  0.00           C  
HETATM   37  H1  UNL     1      -5.739   1.718   3.012  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.256   1.910   1.911  1.00  0.00           H  
HETATM   39  H3  UNL     1      -5.249   0.434   1.831  1.00  0.00           H  
HETATM   40  H4  UNL     1      -6.555   2.677  -0.789  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.772   2.641  -0.367  1.00  0.00           H  
HETATM   42  H6  UNL     1      -5.498   0.861  -1.961  1.00  0.00           H  
HETATM   43  H7  UNL     1      -6.599   0.185  -0.763  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.790  -1.787   1.288  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.481  -2.403  -0.364  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.209  -3.508   1.029  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.082  -3.873   1.609  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.269  -3.912   1.140  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.024  -4.513   2.195  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.000  -3.216   2.838  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.312  -1.681   0.655  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.213  -2.477   2.205  1.00  0.00           H  
HETATM   53  H17 UNL     1       3.686  -0.516   3.474  1.00  0.00           H  
HETATM   54  H18 UNL     1       4.496   1.481   3.019  1.00  0.00           H  
HETATM   55  H19 UNL     1       4.363   0.009  -0.539  1.00  0.00           H  
HETATM   56  H20 UNL     1       5.386   1.139  -2.410  1.00  0.00           H  
HETATM   57  H21 UNL     1       6.590   3.241  -2.134  1.00  0.00           H  
HETATM   58  H22 UNL     1       6.796   4.214   0.083  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.796   3.075   2.034  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.870   0.459   1.065  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.146   2.107  -0.333  1.00  0.00           H  
HETATM   62  H26 UNL     1       0.594   2.882  -2.506  1.00  0.00           H  
HETATM   63  H27 UNL     1       0.745   1.341  -4.434  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.617  -1.833  -1.966  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   27
CONECT    9   10   11
CONECT   10   44   45   46
CONECT   11   12   47
CONECT   12   13   14   14
CONECT   13   48   49   50
CONECT   14   15   27
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   51   52
CONECT   19   20   20   53
CONECT   20   21   54
CONECT   21   22   22   26
CONECT   22   23   55
CONECT   23   24   24   56
CONECT   24   25   57
CONECT   25   26   26   58
CONECT   26   59
CONECT   27   28   60
CONECT   28   29   29   36
CONECT   29   30   61
CONECT   30   31   31   62
CONECT   31   32   63
CONECT   32   33   36   36
CONECT   33   34   34   35
CONECT   36   64
END

HMDB0250243
     RDKit          3D
Cilnidipine
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.2909    1.5379    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026    2.1137    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7542    2.0809   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087    0.7407   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -0.1208   -0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.1081   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.2062   -0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.8484    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015   -2.0320    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338   -2.4314    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -2.9456    1.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.5917    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -3.5910    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.4218    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -1.0923    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    0.0359    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.9540    1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -1.5566    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -0.3824    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7701    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    1.4082    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.9170   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.5810   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    2.7617   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    3.2744   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    2.6266    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -0.4341    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    0.0721   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    1.3925   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    1.8596   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.0058   -3.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.3250   -3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -1.2050   -4.3889 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5277   -0.8378   -5.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -2.5375   -4.2401 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3535   -0.7672   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    1.7183    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    1.9103    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    0.4335    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    2.6771   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723    2.6413   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    0.8610   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987    0.1845   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -1.7874    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -2.4028   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   -3.5079    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -3.8733    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -3.9118    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -4.5126    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -3.2165    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.6811    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -2.4774    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -0.5157    3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    1.4811    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.0090   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    1.1392   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    3.2414   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    4.2137    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    3.0752    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    0.4594    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    2.1073   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    2.8823   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    1.3412   -4.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -1.8326   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 27  8  1  0
 36 28  1  0
 26 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 36 64  1  0
M  CHG  2  33   1  35  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈N₂O₇

Average Molecular Weight

492.528

Monoisotopic Molecular Weight

492.18965125

IUPAC Name

3-(2-methoxyethyl) 5-(3-phenylprop-2-en-1-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-(2-methoxyethyl) 5-(3-phenylprop-2-en-1-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3

InChI Key

KJEBULYHNRNJTE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Nitrobenzene
Nitroaromatic compound
Styrene
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Organic nitro compound
Carboxylic acid ester
C-nitro compound
Amino acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Azacycle
Carboxylic acid derivative
Dialkyl ether
Secondary aliphatic amine
Enamine
Ether
Organic 1,3-dipolar compound
Organic oxoazanium
Secondary amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic zwitterion
Amine
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 (HMDB: HMDB0250243)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.39	ALOGPS
logP	4.1	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.46	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	137.14 m³·mol⁻¹	ChemAxon
Polarizability	52 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	209.301	30932474
DeepCCS	[M-H]-	206.671	30932474
DeepCCS	[M-2H]-	240.414	30932474
DeepCCS	[M+Na]+	216.618	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cilnidipine	COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC=CC1=CC=CC=C1	5259.6	Standard polar	33892256
Cilnidipine	COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC=CC1=CC=CC=C1	3666.0	Standard non polar	33892256
Cilnidipine	COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC=CC1=CC=CC=C1	3894.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cilnidipine,1TMS,isomer #1	COCCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC=CC2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	3809.2	Semi standard non polar	33892256
Cilnidipine,1TMS,isomer #1	COCCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC=CC2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	3017.8	Standard non polar	33892256
Cilnidipine,1TMS,isomer #1	COCCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC=CC2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	5049.0	Standard polar	33892256
Cilnidipine,1TBDMS,isomer #1	COCCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC=CC2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	4027.5	Semi standard non polar	33892256
Cilnidipine,1TBDMS,isomer #1	COCCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC=CC2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	3320.3	Standard non polar	33892256
Cilnidipine,1TBDMS,isomer #1	COCCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC=CC2=CC=CC=C2)C1C1=CC=CC([N+](=O)[O-])=C1	4992.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cilnidipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-066s-6409200000-4cdb7127f859091371fe	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilnidipine 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

2650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cilnidipine

METLIN ID

Not Available

PubChem Compound

2752

PDB ID

Not Available

ChEBI ID

91506

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 Cilnidipine (HMDB0250243)

MOL for HMDB0250243 (Cilnidipine)

3D MOL for HMDB0250243 (Cilnidipine)

3D SDF for HMDB0250243 (Cilnidipine)

3D-SDF for HMDB0250243 (Cilnidipine)

PDB for HMDB0250243 (Cilnidipine)

3D PDB for HMDB0250243 (Cilnidipine)

SMILES for HMDB0250243 (Cilnidipine)

INCHI for HMDB0250243 (Cilnidipine)

Structure for HMDB0250243 (Cilnidipine)

3D Structure for HMDB0250243 (Cilnidipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra