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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:23:10 UTC

Update Date

2021-09-26 23:10:35 UTC

HMDB ID

HMDB0255608

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Niludipine

Description

Niludipine, also known as bay a 7168, 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. Niludipine is a calcium channel blocker of the dihydropyridine class. Niludipine is an extremely weak basic (essentially neutral) compound (based on its pKa). It is a vasodilator that acts upon the coronary arteries of the heart-lung. It was found to produce a calcium antagonistic effect on the smooth muscle of hearts of canines and guinea pigs inhibiting myocardial oxidative metabolism. This compound has been identified in human blood as reported by (PMID: 31557052 ). Niludipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Niludipine 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


  Mrv1572010231513042D          

 36 37  0  0  0  0            999 V2000
    2.1434   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END

HMDB0255608
     RDKit          3D
Niludipine
 69 70  0  0  0  0  0  0  0  0999 V2000
   -7.2712    4.1964    2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    2.9106    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822    1.8337    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726    0.6293    1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    0.6469    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -0.7620    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -0.8949   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -0.6150   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -0.2110    0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.7612   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.1782   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -1.5094   -2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.3350   -3.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -1.0259   -3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -1.1837   -4.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -0.6055   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -0.2831   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.3910   -2.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.1596   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.4961    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    1.6434   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    1.9921   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.4208   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178    0.1240    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -0.0984    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.4249   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -1.3122    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -2.6649    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -3.4587    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -2.8689    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.5135    2.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -0.9773    3.9297 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.4457   -1.7407    4.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.3616    4.2089 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4824   -0.7248    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    5.0096    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2338    4.0382    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    4.5587    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251    2.6421    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209    3.1538    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732    1.6795    2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    2.1998    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    1.3762    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    1.0063    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -1.4261    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -1.0019   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.6197   -2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.3251   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -1.8749   -3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.6709   -4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.2036   -4.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.9490   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -1.5009   -5.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.8748    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696   -0.3742    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    2.4940   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    1.4707   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    1.3950   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    2.1699    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977   -0.7663    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059    0.1170    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    0.7333    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8366    0.0681   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9530   -1.0717    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    0.6319   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -3.0334   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -4.5073    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -3.5022    3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.3341    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  2  0
 26 10  1  0
 35 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 35 69  1  0
M  CHG  2  32   1  34  -1
M  END


  Mrv1572010231513042D          

 36 37  0  0  0  0            999 V2000
    2.1434   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
HMDB0255608

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]N1C(C)=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCOCCC)=C1C)C(=O)OCCOCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3

> <INCHI_KEY>
VZWXXKDFACOXNT-UHFFFAOYSA-N

> <FORMULA>
C25H34N2O8

> <MOLECULAR_WEIGHT>
490.553

> <EXACT_MASS>
490.231516063

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.63594690085466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.4802039643333313

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.464718741903887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8370943222801075

> <JCHEM_POLAR_SURFACE_AREA>
126.23

> <JCHEM_REFRACTIVITY>
131.7927

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niludipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255608
     RDKit          3D
Niludipine
 69 70  0  0  0  0  0  0  0  0999 V2000
   -7.2712    4.1964    2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    2.9106    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822    1.8337    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726    0.6293    1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    0.6469    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -0.7620    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -0.8949   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -0.6150   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -0.2110    0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.7612   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.1782   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -1.5094   -2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.3350   -3.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -1.0259   -3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -1.1837   -4.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -0.6055   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -0.2831   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.3910   -2.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.1596   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.4961    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    1.6434   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    1.9921   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.4208   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178    0.1240    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -0.0984    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.4249   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -1.3122    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -2.6649    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -3.4587    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -2.8689    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.5135    2.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -0.9773    3.9297 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.4457   -1.7407    4.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.3616    4.2089 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4824   -0.7248    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    5.0096    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2338    4.0382    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    4.5587    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251    2.6421    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209    3.1538    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732    1.6795    2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    2.1998    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    1.3762    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    1.0063    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -1.4261    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -1.0019   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.6197   -2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.3251   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -1.8749   -3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.6709   -4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.2036   -4.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.9490   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -1.5009   -5.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.8748    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696   -0.3742    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    2.4940   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    1.4707   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    1.3950   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    2.1699    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977   -0.7663    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059    0.1170    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    0.7333    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8366    0.0681   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9530   -1.0717    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    0.6319   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -3.0334   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -4.5073    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -3.5022    3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.3341    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  2  0
 26 10  1  0
 35 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 35 69  1  0
M  CHG  2  32   1  34  -1
M  END

HEADER    PROTEIN                                 23-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-15         0                                  
HETATM    1  O   UNK     0       4.001  -1.833   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -4.001  -1.833   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.667   0.477   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.667   0.477   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.002  -1.063   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -8.002  -1.063   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.667   5.097   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       4.001   2.787   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000  -4.143   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.667   3.557   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0       0.000  -1.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -1.833   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -1.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -3.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -3.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -1.063   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -1.063   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   1.247   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   1.247   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.143   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.143   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.787   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.787   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   3.557   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -1.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -1.063   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -1.833   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -1.833   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -1.833   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -1.833   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -1.063   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.670  -1.063   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  -1.833   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003  -1.833   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.000  -5.097   0.000  0.00  0.00           H+0
CONECT    1   17   26                                                       
CONECT    2   18   27                                                       
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   28   30                                                       
CONECT    6   29   31                                                       
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9   15   16   36                                                  
CONECT   10    7    8   23                                                  
CONECT   11   12   13   14                                                  
CONECT   12   11   15   17                                                  
CONECT   13   11   16   18                                                  
CONECT   14   11   19   20                                                  
CONECT   15    9   12   21                                                  
CONECT   16    9   13   22                                                  
CONECT   17    1    3   12                                                  
CONECT   18    2    4   13                                                  
CONECT   19   14   23                                                       
CONECT   20   14   24                                                       
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   10   19   25                                                  
CONECT   24   20   25                                                       
CONECT   25   23   24                                                       
CONECT   26    1   28                                                       
CONECT   27    2   29                                                       
CONECT   28    5   26                                                       
CONECT   29    6   27                                                       
CONECT   30    5   32                                                       
CONECT   31    6   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32                                                            
CONECT   35   33                                                            
CONECT   36    9                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0255608
HETATM    1  C1  UNL     1      -7.271   4.196   2.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.947   2.911   1.332  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.582   1.834   2.327  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.273   0.629   1.753  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.203   0.647   0.881  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.022  -0.762   0.362  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.960  -0.895  -0.544  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.647  -0.615  -0.254  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.405  -0.211   0.919  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.534  -0.761  -1.226  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.729  -1.178  -2.462  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.141  -1.509  -2.869  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.702  -1.335  -3.429  1.00  0.00           N  
HETATM   14  C10 UNL     1       0.635  -1.026  -3.058  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.745  -1.184  -4.067  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.869  -0.605  -1.829  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.256  -0.283  -1.440  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.211  -0.391  -2.218  1.00  0.00           O  
HETATM   19  O5  UNL     1       2.528   0.160  -0.158  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.830   0.496   0.300  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.446   1.643  -0.450  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.646   1.992  -0.054  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.814   1.421  -0.081  1.00  0.00           C  
HETATM   24  C17 UNL     1       7.118   0.124   0.582  1.00  0.00           C  
HETATM   25  C18 UNL     1       8.645  -0.098   0.335  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.159  -0.425  -0.786  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.245  -1.312   0.359  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.359  -2.665   0.139  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.731  -3.459   1.208  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.975  -2.869   2.452  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.855  -1.514   2.649  1.00  0.00           C  
HETATM   32  N2  UNL     1       1.115  -0.977   3.930  1.00  0.00           N1+
HETATM   33  O7  UNL     1       1.446  -1.741   4.852  1.00  0.00           O  
HETATM   34  O8  UNL     1       1.018   0.362   4.209  1.00  0.00           O1-
HETATM   35  C25 UNL     1       0.482  -0.725   1.577  1.00  0.00           C  
HETATM   36  H1  UNL     1      -6.553   5.010   1.838  1.00  0.00           H  
HETATM   37  H2  UNL     1      -7.234   4.038   3.172  1.00  0.00           H  
HETATM   38  H3  UNL     1      -8.290   4.559   1.828  1.00  0.00           H  
HETATM   39  H4  UNL     1      -7.825   2.642   0.727  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.121   3.154   0.633  1.00  0.00           H  
HETATM   41  H6  UNL     1      -7.473   1.679   2.969  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.757   2.200   2.959  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.326   1.376   0.041  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.323   1.006   1.454  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.960  -1.426   1.230  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.960  -1.002  -0.205  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.803  -0.620  -2.817  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.576  -2.325  -2.292  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.076  -1.875  -3.933  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.895  -1.671  -4.408  1.00  0.00           H  
HETATM   51  H16 UNL     1       2.184  -0.204  -4.264  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.460  -1.949  -3.731  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.257  -1.501  -5.041  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.680   0.875   1.356  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.470  -0.374   0.370  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.672   2.494  -0.314  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.350   1.471  -1.572  1.00  0.00           H  
HETATM   58  H23 UNL     1       7.180   1.395  -1.167  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.576   2.170   0.363  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.598  -0.766   0.173  1.00  0.00           H  
HETATM   61  H26 UNL     1       7.006   0.117   1.673  1.00  0.00           H  
HETATM   62  H27 UNL     1       9.130   0.733   0.887  1.00  0.00           H  
HETATM   63  H28 UNL     1       8.837   0.068  -0.735  1.00  0.00           H  
HETATM   64  H29 UNL     1       8.953  -1.072   0.720  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.200   0.632  -0.434  1.00  0.00           H  
HETATM   66  H31 UNL     1       0.153  -3.033  -0.846  1.00  0.00           H  
HETATM   67  H32 UNL     1       0.818  -4.507   1.035  1.00  0.00           H  
HETATM   68  H33 UNL     1       1.261  -3.502   3.264  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.396   0.334   1.757  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   26
CONECT   11   12   13
CONECT   12   47   48   49
CONECT   13   14   50
CONECT   14   15   16   16
CONECT   15   51   52   53
CONECT   16   17   26
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   62   63   64
CONECT   26   27   65
CONECT   27   28   28   35
CONECT   28   29   66
CONECT   29   30   30   67
CONECT   30   31   68
CONECT   31   32   35   35
CONECT   32   33   33   34
CONECT   35   69
END

HMDB0255608
     RDKit          3D
Niludipine
 69 70  0  0  0  0  0  0  0  0999 V2000
   -7.2712    4.1964    2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    2.9106    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822    1.8337    2.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726    0.6293    1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    0.6469    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -0.7620    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -0.8949   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -0.6150   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -0.2110    0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.7612   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.1782   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -1.5094   -2.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.3350   -3.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -1.0259   -3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -1.1837   -4.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -0.6055   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -0.2831   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.3910   -2.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.1596   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.4961    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    1.6434   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    1.9921   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    1.4208   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178    0.1240    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -0.0984    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.4249   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -1.3122    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -2.6649    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -3.4587    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -2.8689    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.5135    2.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -0.9773    3.9297 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.4457   -1.7407    4.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.3616    4.2089 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4824   -0.7248    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    5.0096    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2338    4.0382    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    4.5587    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251    2.6421    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209    3.1538    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732    1.6795    2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    2.1998    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    1.3762    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    1.0063    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -1.4261    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -1.0019   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.6197   -2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.3251   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -1.8749   -3.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.6709   -4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.2036   -4.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.9490   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -1.5009   -5.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.8748    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696   -0.3742    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    2.4940   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    1.4707   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    1.3950   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    2.1699    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977   -0.7663    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059    0.1170    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    0.7333    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8366    0.0681   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9530   -1.0717    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    0.6319   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -3.0334   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -4.5073    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -3.5022    3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.3341    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  2  0
 26 10  1  0
 35 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 35 69  1  0
M  CHG  2  32   1  34  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bay a 7168	MeSH
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, bis(2-propoxyethyl)ester	MeSH
Niludipin	MeSH
Niludipin, (+-)-isomer	MeSH
Bis(2-propoxyethyl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate	MeSH

Chemical Formula

C₂₅H₃₄N₂O₈

Average Molecular Weight

490.553

Monoisotopic Molecular Weight

490.231516063

IUPAC Name

3,5-bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

niludipine

CAS Registry Number

Not Available

SMILES

[H]N1C(C)=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCOCCC)=C1C)C(=O)OCCOCCC

InChI Identifier

InChI=1S/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3

InChI Key

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

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	4.18	ALOGPS
logP	3.48	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	19.46	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	126.23 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	131.79 m³·mol⁻¹	ChemAxon
Polarizability	52.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.403	30932474
DeepCCS	[M-H]-	205.007	30932474
DeepCCS	[M-2H]-	237.889	30932474
DeepCCS	[M+Na]+	213.315	30932474
AllCCS	[M+H]+	215.8	32859911
AllCCS	[M+H-H2O]+	214.0	32859911
AllCCS	[M+NH4]+	217.4	32859911
AllCCS	[M+Na]+	217.9	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	211.9	32859911
AllCCS	[M+HCOO]-	214.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Niludipine	[H]N1C(C)=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCOCCC)=C1C)C(=O)OCCOCCC	4360.3	Standard polar	33892256
Niludipine	[H]N1C(C)=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCOCCC)=C1C)C(=O)OCCOCCC	3180.6	Standard non polar	33892256
Niludipine	[H]N1C(C)=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCOCCC)=C1C)C(=O)OCCOCCC	3352.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niludipine,1TMS,isomer #1	CCCOCCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCOCCC)C1C1=CC=CC([N+](=O)[O-])=C1	3460.4	Semi standard non polar	33892256
Niludipine,1TMS,isomer #1	CCCOCCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCOCCC)C1C1=CC=CC([N+](=O)[O-])=C1	2982.5	Standard non polar	33892256
Niludipine,1TMS,isomer #1	CCCOCCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCOCCC)C1C1=CC=CC([N+](=O)[O-])=C1	4453.6	Standard polar	33892256
Niludipine,1TBDMS,isomer #1	CCCOCCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCOCCC)C1C1=CC=CC([N+](=O)[O-])=C1	3710.8	Semi standard non polar	33892256
Niludipine,1TBDMS,isomer #1	CCCOCCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCOCCC)C1C1=CC=CC([N+](=O)[O-])=C1	3216.5	Standard non polar	33892256
Niludipine,1TBDMS,isomer #1	CCCOCCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCOCCC)C1C1=CC=CC([N+](=O)[O-])=C1	4433.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Niludipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9004400000-b1439f487a4be47933c0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Niludipine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niludipine 10V, Positive-QTOF	splash10-0006-6000900000-12166804aaf9d705775b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niludipine 20V, Positive-QTOF	splash10-000f-9000500000-21f81a6ea04cab7be6a0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niludipine 40V, Positive-QTOF	splash10-0006-9000100000-997849e172c46baa9605	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niludipine 10V, Negative-QTOF	splash10-000i-2000900000-5b859beb1a3895f9454a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niludipine 20V, Negative-QTOF	splash10-000i-9000800000-29a638774a2ec2f6918d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niludipine 40V, Negative-QTOF	splash10-0a4l-9000000000-493ad74afe0d6639cdf9	2017-07-26	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

DB09240

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Niludipine

METLIN ID

Not Available

PubChem Compound

89767

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 Niludipine (HMDB0255608)

MOL for HMDB0255608 (Niludipine)

3D MOL for HMDB0255608 (Niludipine)

3D SDF for HMDB0255608 (Niludipine)

3D-SDF for HMDB0255608 (Niludipine)

PDB for HMDB0255608 (Niludipine)

3D PDB for HMDB0255608 (Niludipine)

SMILES for HMDB0255608 (Niludipine)

INCHI for HMDB0255608 (Niludipine)

Structure for HMDB0255608 (Niludipine)

3D Structure for HMDB0255608 (Niludipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra