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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:12:22 UTC

Update Date

2021-09-26 22:58:06 UTC

HMDB ID

HMDB0248035

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate

Description

[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate, also known as watanidipine or 2-(4-(4-benzhydryl-1-piperazinyl)phenyl)ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyrdinedicarboxylate hydrochloride, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on [5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [5-[2-[4-(4-benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4h-pyridin-3-ylidene]-methoxymethanolate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate 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


  Mrv1652309112103122D          

 51 56  0  0  0  0            999 V2000
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.0000    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  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  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
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  CHG  4   7  -1  19   1  21  -1  33   1
M  END

HMDB0248035
     RDKit          3D
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethy...
 93 98  0  0  0  0  0  0  0  0999 V2000
   -8.5799   -2.6074   -3.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9462   -1.5551   -3.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6305   -0.4052   -2.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9224   -0.2711   -3.2727 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0303    0.5085   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7201    1.7038   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1716    1.8433   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211    2.6207   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393    2.4473   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521    3.5490    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    1.3981   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    1.2406   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    2.1436    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.1447   -0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.0280   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    1.0388   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.7646   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.3093    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    1.1116    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.3732    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    0.1332    0.5103 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0026    0.7534    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.3638    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    0.7643    1.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930   -0.3571    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265    0.1630   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726   -0.5055   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4254   -0.0328   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618    1.1091   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9314    1.7887   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9693    1.2926    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -1.1440    1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360   -0.5628    2.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -1.3164    4.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -2.6969    3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429   -3.3145    2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -2.5359    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    1.4878    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    0.7548   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.1543   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.0229   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426    0.2454   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -0.8854   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -2.0657   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2143   -3.1070   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044   -2.9220    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5216   -1.7289    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2390   -1.5078    2.6766 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.3290   -2.4182    3.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8330   -0.3039    2.9305 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.4346   -0.6801    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4207   -3.0445   -3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9758   -2.1605   -4.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590   -3.3957   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5289    2.7679   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7542    0.9957   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2923    1.9800   -3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    3.9749   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8353    4.3363    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352    3.1437    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -0.1960    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.9928   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    2.0241   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.0578   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    1.8954    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    1.5503    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -0.8934    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.3779    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.8434    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.8910    3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -0.7197    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093   -1.0547    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.3970   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324   -0.5428   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8922    1.4300   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4869    2.6779   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136    1.8571    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    0.5108    3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5061   -0.8016    4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4304   -3.2817    4.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -4.4058    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -3.0184    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.4966    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    1.5849   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.5158   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0405   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.7461   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.4030   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183   -0.0881   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -2.2503   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433   -4.0820   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809   -3.7393    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8906    0.2912    0.7316 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
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 25 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 24 38  1  0
 38 39  1  0
 20 40  1  0
 40 41  2  0
 11 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  2  0
 42  5  1  0
 51 43  1  0
 41 17  1  0
 39 21  1  0
 31 26  1  0
 37 32  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 18 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 51 93  1  0
M  CHG  4   4  -1  21   1  48   1  50  -1
M  END


  Mrv1652309112103122D          

 51 56  0  0  0  0            999 V2000
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.0000    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  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  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
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  CHG  4   7  -1  19   1  21  -1  33   1
M  END
> <DATABASE_ID>
HMDB0248035

> <DATABASE_NAME>
hmdb

> <SMILES>
COC([O-])=C1C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCC2=CC=C(C=C2)[NH+]2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)=C(C)N=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,46H,21-26H2,1-3H3

> <INCHI_KEY>
VPQACPHDDSSGPL-UHFFFAOYSA-N

> <FORMULA>
C41H42N4O6

> <MOLECULAR_WEIGHT>
686.809

> <EXACT_MASS>
686.310435088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.24498170684566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(diphenylmethyl)-1-[4-(2-{5-[methoxy(oxido)methylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydropyridine-3-carbonyloxy}ethyl)phenyl]piperazin-1-ium

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.433770809180764

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.393807682975374

> <JCHEM_PKA_STRONGEST_BASIC>
8.38019089650892

> <JCHEM_POLAR_SURFACE_AREA>
121.76999999999998

> <JCHEM_REFRACTIVITY>
230.26279999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(diphenylmethyl)-1-[4-(2-{5-[methoxy(oxido)methylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carbonyloxy}ethyl)phenyl]piperazin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248035
     RDKit          3D
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethy...
 93 98  0  0  0  0  0  0  0  0999 V2000
   -8.5799   -2.6074   -3.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9462   -1.5551   -3.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6305   -0.4052   -2.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9224   -0.2711   -3.2727 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0303    0.5085   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7201    1.7038   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1716    1.8433   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211    2.6207   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393    2.4473   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521    3.5490    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    1.3981   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    1.2406   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    2.1436    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.1447   -0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.0280   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    1.0388   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.7646   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.3093    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    1.1116    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.3732    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    0.1332    0.5103 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0026    0.7534    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.3638    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    0.7643    1.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930   -0.3571    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265    0.1630   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726   -0.5055   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4254   -0.0328   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618    1.1091   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9314    1.7887   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9693    1.2926    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -1.1440    1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360   -0.5628    2.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -1.3164    4.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -2.6969    3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429   -3.3145    2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -2.5359    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    1.4878    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    0.7548   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.1543   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.0229   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426    0.2454   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -0.8854   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -2.0657   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2143   -3.1070   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044   -2.9220    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5216   -1.7289    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2390   -1.5078    2.6766 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.3290   -2.4182    3.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8330   -0.3039    2.9305 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.4346   -0.6801    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4207   -3.0445   -3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9758   -2.1605   -4.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590   -3.3957   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5289    2.7679   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7542    0.9957   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2923    1.9800   -3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    3.9749   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8353    4.3363    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352    3.1437    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -0.1960    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.9928   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    2.0241   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.0578   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    1.8954    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    1.5503    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -0.8934    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.3779    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.8434    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.8910    3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -0.7197    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093   -1.0547    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.3970   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324   -0.5428   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8922    1.4300   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4869    2.6779   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136    1.8571    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    0.5108    3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5061   -0.8016    4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4304   -3.2817    4.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -4.4058    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -3.0184    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.4966    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    1.5849   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.5158   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0405   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.7461   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.4030   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183   -0.0881   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -2.2503   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433   -4.0820   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809   -3.7393    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8906    0.2912    0.7316 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
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 25 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 24 38  1  0
 38 39  1  0
 20 40  1  0
 40 41  2  0
 11 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  2  0
 42  5  1  0
 51 43  1  0
 41 17  1  0
 39 21  1  0
 31 26  1  0
 37 32  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 18 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 51 93  1  0
M  CHG  4   4  -1  21   1  48   1  50  -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      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      24.006  -9.240   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0      25.340 -10.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      24.006  -7.700   0.000  0.00  0.00           O-1
HETATM   22  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      26.674   0.000   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      29.341   1.540   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.008   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.676  -0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.008  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10    2                                                       
CONECT   12   10                                                            
CONECT   13    4   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    3   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   39   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0248035
HETATM    1  C1  UNL     1      -8.580  -2.607  -3.892  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.946  -1.555  -3.208  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.630  -0.405  -2.814  1.00  0.00           C  
HETATM    4  O2  UNL     1      -9.922  -0.271  -3.273  1.00  0.00           O1-
HETATM    5  C3  UNL     1      -8.030   0.508  -2.026  1.00  0.00           C  
HETATM    6  C4  UNL     1      -8.720   1.704  -1.606  1.00  0.00           C  
HETATM    7  C5  UNL     1     -10.172   1.843  -1.962  1.00  0.00           C  
HETATM    8  N1  UNL     1      -8.121   2.621  -0.943  1.00  0.00           N  
HETATM    9  C6  UNL     1      -6.739   2.447  -0.609  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.052   3.549   0.159  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.035   1.398  -0.931  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.604   1.241  -0.582  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.043   2.144   0.057  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.857   0.145  -0.929  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.483  -0.028  -0.611  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.611   1.039  -1.193  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.203   0.765  -0.799  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.231   1.309   0.402  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.526   1.112   0.837  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.415   0.373   0.096  1.00  0.00           C  
HETATM   21  N2  UNL     1       3.767   0.133   0.510  1.00  0.00           N1+
HETATM   22  C16 UNL     1       4.003   0.753   1.802  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.394   0.364   2.260  1.00  0.00           C  
HETATM   24  N3  UNL     1       6.399   0.764   1.296  1.00  0.00           N  
HETATM   25  C18 UNL     1       7.193  -0.357   0.844  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.227   0.163  -0.084  1.00  0.00           C  
HETATM   27  C20 UNL     1       8.473  -0.505  -1.280  1.00  0.00           C  
HETATM   28  C21 UNL     1       9.425  -0.033  -2.138  1.00  0.00           C  
HETATM   29  C22 UNL     1      10.162   1.109  -1.845  1.00  0.00           C  
HETATM   30  C23 UNL     1       9.931   1.789  -0.660  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.969   1.293   0.183  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.805  -1.144   1.917  1.00  0.00           C  
HETATM   33  C26 UNL     1       8.436  -0.563   2.992  1.00  0.00           C  
HETATM   34  C27 UNL     1       9.016  -1.316   4.006  1.00  0.00           C  
HETATM   35  C28 UNL     1       8.979  -2.697   3.969  1.00  0.00           C  
HETATM   36  C29 UNL     1       8.343  -3.314   2.886  1.00  0.00           C  
HETATM   37  C30 UNL     1       7.782  -2.536   1.905  1.00  0.00           C  
HETATM   38  C31 UNL     1       5.813   1.488   0.187  1.00  0.00           C  
HETATM   39  C32 UNL     1       4.656   0.755  -0.435  1.00  0.00           C  
HETATM   40  C33 UNL     1       1.961  -0.154  -1.087  1.00  0.00           C  
HETATM   41  C34 UNL     1       0.673   0.023  -1.554  1.00  0.00           C  
HETATM   42  C35 UNL     1      -6.643   0.245  -1.624  1.00  0.00           C  
HETATM   43  C36 UNL     1      -6.737  -0.885  -0.616  1.00  0.00           C  
HETATM   44  C37 UNL     1      -6.123  -2.066  -0.931  1.00  0.00           C  
HETATM   45  C38 UNL     1      -6.214  -3.107  -0.008  1.00  0.00           C  
HETATM   46  C39 UNL     1      -6.904  -2.922   1.168  1.00  0.00           C  
HETATM   47  C40 UNL     1      -7.522  -1.729   1.479  1.00  0.00           C  
HETATM   48  N4  UNL     1      -8.239  -1.508   2.677  1.00  0.00           N1+
HETATM   49  O5  UNL     1      -8.329  -2.418   3.508  1.00  0.00           O  
HETATM   50  O6  UNL     1      -8.833  -0.304   2.930  1.00  0.00           O1-
HETATM   51  C41 UNL     1      -7.435  -0.680   0.558  1.00  0.00           C  
HETATM   52  H1  UNL     1      -9.421  -3.044  -3.287  1.00  0.00           H  
HETATM   53  H2  UNL     1      -8.976  -2.160  -4.847  1.00  0.00           H  
HETATM   54  H3  UNL     1      -7.859  -3.396  -4.120  1.00  0.00           H  
HETATM   55  H4  UNL     1     -10.529   2.768  -1.435  1.00  0.00           H  
HETATM   56  H5  UNL     1     -10.754   0.996  -1.559  1.00  0.00           H  
HETATM   57  H6  UNL     1     -10.292   1.980  -3.051  1.00  0.00           H  
HETATM   58  H7  UNL     1      -5.223   3.975  -0.391  1.00  0.00           H  
HETATM   59  H8  UNL     1      -6.835   4.336   0.400  1.00  0.00           H  
HETATM   60  H9  UNL     1      -5.735   3.144   1.130  1.00  0.00           H  
HETATM   61  H10 UNL     1      -2.313  -0.196   0.453  1.00  0.00           H  
HETATM   62  H11 UNL     1      -2.187  -0.993  -1.124  1.00  0.00           H  
HETATM   63  H12 UNL     1      -1.915   2.024  -0.808  1.00  0.00           H  
HETATM   64  H13 UNL     1      -1.684   1.058  -2.305  1.00  0.00           H  
HETATM   65  H14 UNL     1      -0.453   1.895   1.003  1.00  0.00           H  
HETATM   66  H15 UNL     1       1.836   1.550   1.778  1.00  0.00           H  
HETATM   67  H16 UNL     1       3.903  -0.893   0.589  1.00  0.00           H  
HETATM   68  H17 UNL     1       3.292   0.378   2.570  1.00  0.00           H  
HETATM   69  H18 UNL     1       3.982   1.843   1.666  1.00  0.00           H  
HETATM   70  H19 UNL     1       5.617   0.891   3.207  1.00  0.00           H  
HETATM   71  H20 UNL     1       5.448  -0.720   2.458  1.00  0.00           H  
HETATM   72  H21 UNL     1       6.509  -1.055   0.286  1.00  0.00           H  
HETATM   73  H22 UNL     1       7.879  -1.397  -1.480  1.00  0.00           H  
HETATM   74  H23 UNL     1       9.632  -0.543  -3.080  1.00  0.00           H  
HETATM   75  H24 UNL     1      10.892   1.430  -2.555  1.00  0.00           H  
HETATM   76  H25 UNL     1      10.487   2.678  -0.403  1.00  0.00           H  
HETATM   77  H26 UNL     1       8.814   1.857   1.111  1.00  0.00           H  
HETATM   78  H27 UNL     1       8.486   0.511   3.059  1.00  0.00           H  
HETATM   79  H28 UNL     1       9.506  -0.802   4.840  1.00  0.00           H  
HETATM   80  H29 UNL     1       9.430  -3.282   4.758  1.00  0.00           H  
HETATM   81  H30 UNL     1       8.308  -4.406   2.848  1.00  0.00           H  
HETATM   82  H31 UNL     1       7.297  -3.018   1.080  1.00  0.00           H  
HETATM   83  H32 UNL     1       5.553   2.497   0.541  1.00  0.00           H  
HETATM   84  H33 UNL     1       6.596   1.585  -0.593  1.00  0.00           H  
HETATM   85  H34 UNL     1       4.077   1.516  -0.999  1.00  0.00           H  
HETATM   86  H35 UNL     1       5.020   0.040  -1.232  1.00  0.00           H  
HETATM   87  H36 UNL     1       2.642  -0.746  -1.700  1.00  0.00           H  
HETATM   88  H37 UNL     1       0.331  -0.403  -2.493  1.00  0.00           H  
HETATM   89  H38 UNL     1      -6.018  -0.088  -2.487  1.00  0.00           H  
HETATM   90  H39 UNL     1      -5.576  -2.250  -1.832  1.00  0.00           H  
HETATM   91  H40 UNL     1      -5.743  -4.082  -0.198  1.00  0.00           H  
HETATM   92  H41 UNL     1      -6.981  -3.739   1.899  1.00  0.00           H  
HETATM   93  H42 UNL     1      -7.891   0.291   0.732  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4    5    5
CONECT    5    6   42
CONECT    6    7    8    8
CONECT    7   55   56   57
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   58   59   60
CONECT   11   12   42
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   18   41
CONECT   18   19   65
CONECT   19   20   20   66
CONECT   20   21   40
CONECT   21   22   39   67
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   38
CONECT   25   26   32   72
CONECT   26   27   27   31
CONECT   27   28   73
CONECT   28   29   29   74
CONECT   29   30   75
CONECT   30   31   31   76
CONECT   31   77
CONECT   32   33   33   37
CONECT   33   34   78
CONECT   34   35   35   79
CONECT   35   36   80
CONECT   36   37   37   81
CONECT   37   82
CONECT   38   39   83   84
CONECT   39   85   86
CONECT   40   41   41   87
CONECT   41   88
CONECT   42   43   89
CONECT   43   44   44   51
CONECT   44   45   90
CONECT   45   46   46   91
CONECT   46   47   92
CONECT   47   48   51   51
CONECT   48   49   49   50
CONECT   51   93
END

HMDB0248035
     RDKit          3D
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethy...
 93 98  0  0  0  0  0  0  0  0999 V2000
   -8.5799   -2.6074   -3.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9462   -1.5551   -3.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6305   -0.4052   -2.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9224   -0.2711   -3.2727 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0303    0.5085   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7201    1.7038   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1716    1.8433   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211    2.6207   -0.9432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393    2.4473   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521    3.5490    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    1.3981   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    1.2406   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    2.1436    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.1447   -0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.0280   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    1.0388   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.7646   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.3093    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    1.1116    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.3732    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    0.1332    0.5103 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0026    0.7534    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.3638    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    0.7643    1.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930   -0.3571    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265    0.1630   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726   -0.5055   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4254   -0.0328   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618    1.1091   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9314    1.7887   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9693    1.2926    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -1.1440    1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360   -0.5628    2.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -1.3164    4.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787   -2.6969    3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429   -3.3145    2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -2.5359    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    1.4878    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556    0.7548   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.1543   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.0229   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426    0.2454   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -0.8854   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -2.0657   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2143   -3.1070   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044   -2.9220    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5216   -1.7289    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2390   -1.5078    2.6766 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.3290   -2.4182    3.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8330   -0.3039    2.9305 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.4346   -0.6801    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4207   -3.0445   -3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9758   -2.1605   -4.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590   -3.3957   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5289    2.7679   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7542    0.9957   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2923    1.9800   -3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    3.9749   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8353    4.3363    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352    3.1437    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -0.1960    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.9928   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    2.0241   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.0578   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    1.8954    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    1.5503    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -0.8934    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.3779    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.8434    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.8910    3.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -0.7197    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093   -1.0547    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.3970   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324   -0.5428   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8922    1.4300   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4869    2.6779   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136    1.8571    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    0.5108    3.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5061   -0.8016    4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4304   -3.2817    4.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -4.4058    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -3.0184    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.4966    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    1.5849   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.5158   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0405   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.7461   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.4030   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183   -0.0881   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -2.2503   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433   -4.0820   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809   -3.7393    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8906    0.2912    0.7316 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
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 25 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 24 38  1  0
 38 39  1  0
 20 40  1  0
 40 41  2  0
 11 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  2  0
 42  5  1  0
 51 43  1  0
 41 17  1  0
 39 21  1  0
 31 26  1  0
 37 32  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 18 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 51 93  1  0
M  CHG  4   4  -1  21   1  48   1  50  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolic acid	Generator
Watanidipine	HMDB
2-(4-(4-Benzhydryl-1-piperazinyl)phenyl)ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyrdinedicarboxylate hydrochloride	HMDB

Chemical Formula

C₄₁H₄₂N₄O₆

Average Molecular Weight

686.809

Monoisotopic Molecular Weight

686.310435088

IUPAC Name

4-(diphenylmethyl)-1-[4-(2-{5-[methoxy(oxido)methylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydropyridine-3-carbonyloxy}ethyl)phenyl]piperazin-1-ium

Traditional Name

4-(diphenylmethyl)-1-[4-(2-{5-[methoxy(oxido)methylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carbonyloxy}ethyl)phenyl]piperazin-1-ium

CAS Registry Number

Not Available

SMILES

COC([O-])=C1C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCC2=CC=C(C=C2)[NH+]2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)=C(C)N=C1C

InChI Identifier

InChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,46H,21-26H2,1-3H3

InChI Key

VPQACPHDDSSGPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
N-arylpiperazine
Phenylpiperazine
Nitrobenzene
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dihydropyridine
N-alkylpiperazine
Aralkylamine
Piperazine
1,4-diazinane
Hydropyridine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
C-nitro compound
Ketimine
Ketene acetal or derivatives
Organic nitro compound
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic salt
Imine
Organic nitrogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic zwitterion
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	4.15	ALOGPS
logP	5.43	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	5.39	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.77 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	230.26 m³·mol⁻¹	ChemAxon
Polarizability	75.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	238.542	30932474
DeepCCS	[M-H]-	236.717	30932474
DeepCCS	[M-2H]-	270.345	30932474
DeepCCS	[M+Na]+	244.148	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate	COC([O-])=C1C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCC2=CC=C(C=C2)[NH+]2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)=C(C)N=C1C	6532.2	Standard polar	33892256
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate	COC([O-])=C1C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCC2=CC=C(C=C2)[NH+]2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)=C(C)N=C1C	4928.9	Standard non polar	33892256
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate	COC([O-])=C1C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCC2=CC=C(C=C2)[NH+]2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)=C(C)N=C1C	5398.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate,1TMS,isomer #1	COC([O-])=C1C(C)=NC(C)=C(C(=O)OCCC2=CC=C([N+]3([Si](C)(C)C)CCN(C(C4=CC=CC=C4)C4=CC=CC=C4)CC3)C=C2)C1C1=CC=CC([N+](=O)[O-])=C1	5308.9	Semi standard non polar	33892256
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate,1TMS,isomer #1	COC([O-])=C1C(C)=NC(C)=C(C(=O)OCCC2=CC=C([N+]3([Si](C)(C)C)CCN(C(C4=CC=CC=C4)C4=CC=CC=C4)CC3)C=C2)C1C1=CC=CC([N+](=O)[O-])=C1	4935.4	Standard non polar	33892256
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate,1TMS,isomer #1	COC([O-])=C1C(C)=NC(C)=C(C(=O)OCCC2=CC=C([N+]3([Si](C)(C)C)CCN(C(C4=CC=CC=C4)C4=CC=CC=C4)CC3)C=C2)C1C1=CC=CC([N+](=O)[O-])=C1	7134.3	Standard polar	33892256
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate,1TBDMS,isomer #1	COC([O-])=C1C(C)=NC(C)=C(C(=O)OCCC2=CC=C([N+]3([Si](C)(C)C(C)(C)C)CCN(C(C4=CC=CC=C4)C4=CC=CC=C4)CC3)C=C2)C1C1=CC=CC([N+](=O)[O-])=C1	5462.2	Semi standard non polar	33892256
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate,1TBDMS,isomer #1	COC([O-])=C1C(C)=NC(C)=C(C(=O)OCCC2=CC=C([N+]3([Si](C)(C)C(C)(C)C)CCN(C(C4=CC=CC=C4)C4=CC=CC=C4)CC3)C=C2)C1C1=CC=CC([N+](=O)[O-])=C1	5179.9	Standard non polar	33892256
[5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate,1TBDMS,isomer #1	COC([O-])=C1C(C)=NC(C)=C(C(=O)OCCC2=CC=C([N+]3([Si](C)(C)C(C)(C)C)CCN(C(C4=CC=CC=C4)C4=CC=CC=C4)CC3)C=C2)C1C1=CC=CC([N+](=O)[O-])=C1	7251.9	Standard polar	33892256

Spectra

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101588922

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 [5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate (HMDB0248035)

MOL for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

3D MOL for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

3D SDF for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

3D-SDF for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

PDB for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

3D PDB for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

SMILES for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

INCHI for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

Structure for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

3D Structure for HMDB0248035 ([5-[2-[4-(4-Benzhydrylpiperazin-1-ium-1-yl)phenyl]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-3-ylidene]-methoxymethanolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized