Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:04:47 UTC

Update Date

2021-09-26 23:12:19 UTC

HMDB ID

HMDB0256561

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pinokalant

Description

Pinokalant, also known as LOE 908, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review a small amount of articles have been published on Pinokalant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pinokalant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pinokalant 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

  Mrv1652309112119052D          

 52 56  0  0  0  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -4.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -5.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -6.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -7.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -6.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -4.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 35 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
  4 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0256561
     RDKit          3D
Pinokalant
100104  0  0  0  0  0  0  0  0999 V2000
    9.0179   -1.3843   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -1.9720   -0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -1.2861   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701    0.0701   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.7628   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    0.0630   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -1.3105   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.9858   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -3.3549   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -4.1242   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.6973   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.0156   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    0.8824    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    2.0660    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    0.5221    0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.7441    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.6042    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -2.8825    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -3.0500    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -4.2298    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837   -5.2767    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -6.4515    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -6.6017    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -5.1118    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -6.1270   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -7.1389    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218   -3.9212    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -3.8247    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -4.2074    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    1.6097    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    2.3359   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    3.4081    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    3.2604    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768    4.2718    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245    5.4377    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111    6.4500    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    6.3082    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    5.6078    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    6.7999    1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    7.9182    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    4.5937    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    4.7766    0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    5.3502   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -0.2342   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.8570   -2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    0.6826   -3.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.5656   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -1.6552   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -1.4537   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.9573    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    2.7885    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753    2.2269   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158   -0.9782    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069   -0.5300   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866   -2.1147   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    0.6423   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.8516   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -4.0994    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -3.8089   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -5.1744   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.9510    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -0.5943   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.3287   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -1.0987    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -1.8440    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -2.2847    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789   -4.3619    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -6.5765    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557   -5.7085    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557   -7.5388    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -6.8976    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -8.1292    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -7.1583   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -3.3338    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -4.9755    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.6098    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    2.3244    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    1.1200    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    2.7980   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.6368   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    2.3564   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614    4.0862    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.8594    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3038    5.6723    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    7.3287    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    8.0387    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    8.8121    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    7.8003   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    5.5074   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    4.6459   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    6.3361   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.8401   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.5349   -4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.6921   -5.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.6458   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -2.3392   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    3.6980   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    3.2264    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185    2.4446    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    2.7258   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 15 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 41 42  1  0
 42 43  1  0
 12 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 11 50  2  0
 50 51  1  0
 51 52  1  0
  8  3  1  0
 27 18  1  0
 41 32  1  0
 49 44  1  0
 52  5  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  7 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 48 95  1  0
 49 96  1  0
 51 97  1  0
 51 98  1  0
 52 99  1  0
 52100  1  0
M  END

  Mrv1652309112119052D          

 52 56  0  0  0  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -4.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -5.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -6.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -7.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -6.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -4.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 35 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
  4 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256561

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(OC)=C(CCN(CCC2=C(OC)C(OC)=C(OC)C=C2)C(=O)C(C2=CC=CC=C2)C2=NCCC3=CC(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H48N2O9/c1-45-31-16-14-27(37(49-5)39(31)51-7)19-22-43(23-20-28-15-17-32(46-2)40(52-8)38(28)50-6)41(44)35(26-12-10-9-11-13-26)36-30-25-34(48-4)33(47-3)24-29(30)18-21-42-36/h9-17,24-25,35H,18-23H2,1-8H3

> <INCHI_KEY>
PYWYBTRACMRUQV-UHFFFAOYSA-N

> <FORMULA>
C41H48N2O9

> <MOLECULAR_WEIGHT>
712.84

> <EXACT_MASS>
712.335981134

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.02729187885082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenyl-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]acetamide

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.781446153999999

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.291856233498613

> <JCHEM_PKA_STRONGEST_BASIC>
5.478639444733298

> <JCHEM_POLAR_SURFACE_AREA>
106.51000000000002

> <JCHEM_REFRACTIVITY>
199.79419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenyl-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256561
     RDKit          3D
Pinokalant
100104  0  0  0  0  0  0  0  0999 V2000
    9.0179   -1.3843   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -1.9720   -0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -1.2861   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701    0.0701   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.7628   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    0.0630   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -1.3105   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.9858   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -3.3549   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -4.1242   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.6973   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.0156   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    0.8824    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    2.0660    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    0.5221    0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.7441    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.6042    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -2.8825    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -3.0500    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -4.2298    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837   -5.2767    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -6.4515    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -6.6017    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -5.1118    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -6.1270   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -7.1389    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218   -3.9212    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -3.8247    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -4.2074    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    1.6097    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    2.3359   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    3.4081    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    3.2604    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768    4.2718    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245    5.4377    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111    6.4500    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    6.3082    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    5.6078    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    6.7999    1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    7.9182    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    4.5937    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    4.7766    0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    5.3502   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -0.2342   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.8570   -2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    0.6826   -3.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.5656   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -1.6552   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -1.4537   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.9573    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    2.7885    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753    2.2269   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158   -0.9782    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069   -0.5300   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866   -2.1147   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    0.6423   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.8516   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -4.0994    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -3.8089   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -5.1744   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.9510    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -0.5943   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.3287   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -1.0987    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -1.8440    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -2.2847    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789   -4.3619    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -6.5765    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557   -5.7085    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557   -7.5388    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -6.8976    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -8.1292    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -7.1583   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -3.3338    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -4.9755    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.6098    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    2.3244    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    1.1200    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    2.7980   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.6368   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    2.3564   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614    4.0862    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.8594    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3038    5.6723    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    7.3287    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    8.0387    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    8.8121    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    7.8003   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    5.5074   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    4.6459   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    6.3361   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.8401   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.5349   -4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.6921   -5.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.6458   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -2.3392   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    3.6980   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    3.2264    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185    2.4446    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    2.7258   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 15 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 41 42  1  0
 42 43  1  0
 12 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 11 50  2  0
 50 51  1  0
 51 52  1  0
  8  3  1  0
 27 18  1  0
 41 32  1  0
 49 44  1  0
 52  5  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  7 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 48 95  1  0
 49 96  1  0
 51 97  1  0
 51 98  1  0
 52 99  1  0
 52100  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.199  -7.861   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.825  -9.268   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.357  -9.429   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.983 -10.836   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.078 -12.082   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.546 -11.921   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.920 -10.514   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.704 -13.488   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.799 -14.734   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.515 -10.997   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.141 -12.404   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.262  -8.183   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.794  -8.344   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   51                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22                                                            
CONECT   24   15   25                                                       
CONECT   25   24                                                            
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   28   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39   35                                                  
CONECT   45   42   46                                                       
CONECT   46   45                                                            
CONECT   47   41   48                                                       
CONECT   48   47                                                            
CONECT   49    5   50                                                       
CONECT   50   49                                                            
CONECT   51    4   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

COMPND    HMDB0256561
HETATM    1  C1  UNL     1       9.018  -1.384  -0.812  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.752  -1.972  -0.827  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.558  -1.286  -0.679  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.570   0.070  -0.502  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.370   0.763  -0.353  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.183   0.063  -0.386  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.197  -1.311  -0.565  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.381  -1.986  -0.712  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.346  -3.355  -0.890  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.180  -4.124  -0.932  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.897   0.697  -0.165  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.625  -0.016  -0.280  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.551   0.882   0.230  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.876   2.066   0.523  1.00  0.00           O  
HETATM   15  N1  UNL     1      -0.789   0.522   0.412  1.00  0.00           N  
HETATM   16  C12 UNL     1      -1.413  -0.744   0.201  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.419  -1.604   1.458  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.105  -2.883   1.203  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.395  -3.050   1.659  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.077  -4.230   1.437  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.484  -5.277   0.749  1.00  0.00           C  
HETATM   22  O4  UNL     1      -4.170  -6.452   0.530  1.00  0.00           O  
HETATM   23  C18 UNL     1      -5.486  -6.602   1.003  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.193  -5.112   0.291  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.583  -6.127  -0.390  1.00  0.00           O  
HETATM   26  C20 UNL     1      -0.821  -7.139   0.243  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.522  -3.921   0.523  1.00  0.00           C  
HETATM   28  O6  UNL     1      -0.238  -3.825   0.040  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.898  -4.207   0.798  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.686   1.610   0.888  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.304   2.336  -0.255  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.189   3.408   0.245  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.542   3.260   0.279  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.377   4.272   0.763  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.825   5.438   1.212  1.00  0.00           C  
HETATM   36  O7  UNL     1      -5.611   6.450   1.692  1.00  0.00           O  
HETATM   37  C29 UNL     1      -7.005   6.308   1.734  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.460   5.608   1.186  1.00  0.00           C  
HETATM   39  O8  UNL     1      -2.930   6.800   1.647  1.00  0.00           O  
HETATM   40  C31 UNL     1      -2.731   7.918   0.801  1.00  0.00           C  
HETATM   41  C32 UNL     1      -2.651   4.594   0.703  1.00  0.00           C  
HETATM   42  O9  UNL     1      -1.283   4.777   0.682  1.00  0.00           O  
HETATM   43  C33 UNL     1      -0.661   5.350  -0.472  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.400  -0.234  -1.760  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.374   0.857  -2.636  1.00  0.00           C  
HETATM   46  C36 UNL     1       1.172   0.683  -3.977  1.00  0.00           C  
HETATM   47  C37 UNL     1       0.987  -0.566  -4.518  1.00  0.00           C  
HETATM   48  C38 UNL     1       1.008  -1.655  -3.673  1.00  0.00           C  
HETATM   49  C39 UNL     1       1.215  -1.454  -2.317  1.00  0.00           C  
HETATM   50  N2  UNL     1       2.921   1.957   0.076  1.00  0.00           N  
HETATM   51  C40 UNL     1       4.068   2.789   0.151  1.00  0.00           C  
HETATM   52  C41 UNL     1       5.375   2.227  -0.199  1.00  0.00           C  
HETATM   53  H1  UNL     1       9.216  -0.978   0.189  1.00  0.00           H  
HETATM   54  H2  UNL     1       9.007  -0.530  -1.539  1.00  0.00           H  
HETATM   55  H3  UNL     1       9.787  -2.115  -1.095  1.00  0.00           H  
HETATM   56  H4  UNL     1       7.465   0.642  -0.472  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.283  -1.852  -0.568  1.00  0.00           H  
HETATM   58  H6  UNL     1       3.685  -4.099   0.056  1.00  0.00           H  
HETATM   59  H7  UNL     1       3.463  -3.809  -1.691  1.00  0.00           H  
HETATM   60  H8  UNL     1       4.510  -5.174  -1.189  1.00  0.00           H  
HETATM   61  H9  UNL     1       1.544  -0.951   0.245  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.485  -0.594  -0.079  1.00  0.00           H  
HETATM   63  H11 UNL     1      -0.968  -1.329  -0.585  1.00  0.00           H  
HETATM   64  H12 UNL     1      -1.900  -1.099   2.307  1.00  0.00           H  
HETATM   65  H13 UNL     1      -0.355  -1.844   1.754  1.00  0.00           H  
HETATM   66  H14 UNL     1      -3.935  -2.285   2.205  1.00  0.00           H  
HETATM   67  H15 UNL     1      -5.079  -4.362   1.791  1.00  0.00           H  
HETATM   68  H16 UNL     1      -5.471  -6.576   2.107  1.00  0.00           H  
HETATM   69  H17 UNL     1      -6.056  -5.708   0.619  1.00  0.00           H  
HETATM   70  H18 UNL     1      -5.956  -7.539   0.617  1.00  0.00           H  
HETATM   71  H19 UNL     1      -0.689  -6.898   1.328  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.297  -8.129   0.107  1.00  0.00           H  
HETATM   73  H21 UNL     1       0.216  -7.158  -0.177  1.00  0.00           H  
HETATM   74  H22 UNL     1       1.543  -3.334   0.963  1.00  0.00           H  
HETATM   75  H23 UNL     1       1.460  -4.975   0.240  1.00  0.00           H  
HETATM   76  H24 UNL     1       0.530  -4.610   1.772  1.00  0.00           H  
HETATM   77  H25 UNL     1      -1.094   2.324   1.497  1.00  0.00           H  
HETATM   78  H26 UNL     1      -2.466   1.120   1.487  1.00  0.00           H  
HETATM   79  H27 UNL     1      -1.470   2.798  -0.864  1.00  0.00           H  
HETATM   80  H28 UNL     1      -2.823   1.637  -0.952  1.00  0.00           H  
HETATM   81  H29 UNL     1      -5.028   2.356  -0.065  1.00  0.00           H  
HETATM   82  H30 UNL     1      -6.461   4.086   0.767  1.00  0.00           H  
HETATM   83  H31 UNL     1      -7.384   5.859   0.806  1.00  0.00           H  
HETATM   84  H32 UNL     1      -7.304   5.672   2.593  1.00  0.00           H  
HETATM   85  H33 UNL     1      -7.477   7.329   1.805  1.00  0.00           H  
HETATM   86  H34 UNL     1      -1.653   8.039   0.626  1.00  0.00           H  
HETATM   87  H35 UNL     1      -3.065   8.812   1.388  1.00  0.00           H  
HETATM   88  H36 UNL     1      -3.314   7.800  -0.145  1.00  0.00           H  
HETATM   89  H37 UNL     1      -1.409   5.507  -1.298  1.00  0.00           H  
HETATM   90  H38 UNL     1       0.101   4.646  -0.885  1.00  0.00           H  
HETATM   91  H39 UNL     1      -0.192   6.336  -0.232  1.00  0.00           H  
HETATM   92  H40 UNL     1       1.517   1.840  -2.231  1.00  0.00           H  
HETATM   93  H41 UNL     1       1.154   1.535  -4.633  1.00  0.00           H  
HETATM   94  H42 UNL     1       0.824  -0.692  -5.602  1.00  0.00           H  
HETATM   95  H43 UNL     1       0.865  -2.646  -4.070  1.00  0.00           H  
HETATM   96  H44 UNL     1       1.227  -2.339  -1.702  1.00  0.00           H  
HETATM   97  H45 UNL     1       3.896   3.698  -0.519  1.00  0.00           H  
HETATM   98  H46 UNL     1       4.149   3.226   1.201  1.00  0.00           H  
HETATM   99  H47 UNL     1       6.119   2.445   0.615  1.00  0.00           H  
HETATM  100  H48 UNL     1       5.795   2.726  -1.120  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   56
CONECT    5    6    6   52
CONECT    6    7   11
CONECT    7    8    8   57
CONECT    8    9
CONECT    9   10
CONECT   10   58   59   60
CONECT   11   12   50   50
CONECT   12   13   44   61
CONECT   13   14   14   15
CONECT   15   16   30
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   19   27
CONECT   19   20   66
CONECT   20   21   21   67
CONECT   21   22   24
CONECT   22   23
CONECT   23   68   69   70
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   71   72   73
CONECT   27   28
CONECT   28   29
CONECT   29   74   75   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33   33   41
CONECT   33   34   81
CONECT   34   35   35   82
CONECT   35   36   38
CONECT   36   37
CONECT   37   83   84   85
CONECT   38   39   41   41
CONECT   39   40
CONECT   40   86   87   88
CONECT   41   42
CONECT   42   43
CONECT   43   89   90   91
CONECT   44   45   45   49
CONECT   45   46   92
CONECT   46   47   47   93
CONECT   47   48   94
CONECT   48   49   49   95
CONECT   49   96
CONECT   50   51
CONECT   51   52   97   98
CONECT   52   99  100
END

HMDB0256561
     RDKit          3D
Pinokalant
100104  0  0  0  0  0  0  0  0999 V2000
    9.0179   -1.3843   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -1.9720   -0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -1.2861   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701    0.0701   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.7628   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    0.0630   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -1.3105   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.9858   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -3.3549   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -4.1242   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.6973   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.0156   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    0.8824    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    2.0660    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    0.5221    0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.7441    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.6042    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -2.8825    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -3.0500    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -4.2298    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837   -5.2767    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -6.4515    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -6.6017    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -5.1118    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -6.1270   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -7.1389    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218   -3.9212    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -3.8247    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -4.2074    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    1.6097    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    2.3359   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    3.4081    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    3.2604    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768    4.2718    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245    5.4377    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111    6.4500    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    6.3082    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    5.6078    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    6.7999    1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    7.9182    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    4.5937    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    4.7766    0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    5.3502   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -0.2342   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.8570   -2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    0.6826   -3.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.5656   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -1.6552   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -1.4537   -2.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.9573    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    2.7885    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753    2.2269   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158   -0.9782    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069   -0.5300   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866   -2.1147   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    0.6423   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.8516   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -4.0994    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -3.8089   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -5.1744   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.9510    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -0.5943   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.3287   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -1.0987    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -1.8440    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -2.2847    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789   -4.3619    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -6.5765    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557   -5.7085    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557   -7.5388    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -6.8976    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -8.1292    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -7.1583   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -3.3338    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -4.9755    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.6098    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    2.3244    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    1.1200    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    2.7980   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.6368   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    2.3564   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614    4.0862    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.8594    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3038    5.6723    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    7.3287    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    8.0387    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    8.8121    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    7.8003   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    5.5074   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    4.6459   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    6.3361   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.8401   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.5349   -4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.6921   -5.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.6458   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -2.3392   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    3.6980   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    3.2264    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185    2.4446    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    2.7258   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 15 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 41 42  1  0
 42 43  1  0
 12 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 11 50  2  0
 50 51  1  0
 51 52  1  0
  8  3  1  0
 27 18  1  0
 41 32  1  0
 49 44  1  0
 52  5  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  7 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 48 95  1  0
 49 96  1  0
 51 97  1  0
 51 98  1  0
 52 99  1  0
 52100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3,4-Dihydro-6,7-dimethoxyisoquinoline-1-gamma-1)-2-phenyl-N,N-di(2-(2,3,4-trimethoxyphenyl)ethyl)acetamide	HMDB
LOE 908	HMDB
LOE-908	HMDB

Chemical Formula

C₄₁H₄₈N₂O₉

Average Molecular Weight

712.84

Monoisotopic Molecular Weight

712.335981134

IUPAC Name

2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenyl-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]acetamide

Traditional Name

2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenyl-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]acetamide

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(OC)=C(CCN(CCC2=C(OC)C(OC)=C(OC)C=C2)C(=O)C(C2=CC=CC=C2)C2=NCCC3=CC(OC)=C(OC)C=C23)C=C1

InChI Identifier

InChI=1S/C41H48N2O9/c1-45-31-16-14-27(37(49-5)39(31)51-7)19-22-43(23-20-28-15-17-32(46-2)40(52-8)38(28)50-6)41(44)35(26-12-10-9-11-13-26)36-30-25-34(48-4)33(47-3)24-29(30)18-21-42-36/h9-17,24-25,35H,18-23H2,1-8H3

InChI Key

PYWYBTRACMRUQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Dihydroisoquinoline
Phenylacetamide
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Ketimine
Carboxylic acid derivative
Azacycle
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Imine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	5.71	ALOGPS
logP	5.78	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	15.29	ChemAxon
pKa (Strongest Basic)	5.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.51 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	199.79 m³·mol⁻¹	ChemAxon
Polarizability	78.03 Å³	ChemAxon
Number of Rings	5	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-2H]-	285.049	30932474
DeepCCS	[M+Na]+	259.238	30932474
AllCCS	[M+H]+	260.5	32859911
AllCCS	[M+H-H2O]+	259.5	32859911
AllCCS	[M+NH4]+	261.4	32859911
AllCCS	[M+Na]+	261.6	32859911
AllCCS	[M-H]-	266.3	32859911
AllCCS	[M+Na-2H]-	269.5	32859911
AllCCS	[M+HCOO]-	273.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pinokalant	COC1=C(OC)C(OC)=C(CCN(CCC2=C(OC)C(OC)=C(OC)C=C2)C(=O)C(C2=CC=CC=C2)C2=NCCC3=CC(OC)=C(OC)C=C23)C=C1	6168.2	Standard polar	33892256
Pinokalant	COC1=C(OC)C(OC)=C(CCN(CCC2=C(OC)C(OC)=C(OC)C=C2)C(=O)C(C2=CC=CC=C2)C2=NCCC3=CC(OC)=C(OC)C=C23)C=C1	4796.6	Standard non polar	33892256
Pinokalant	COC1=C(OC)C(OC)=C(CCN(CCC2=C(OC)C(OC)=C(OC)C=C2)C(=O)C(C2=CC=CC=C2)C2=NCCC3=CC(OC)=C(OC)C=C23)C=C1	4888.6	Semi standard non 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

108886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122081

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 Pinokalant (HMDB0256561)

MOL for HMDB0256561 (Pinokalant)

3D MOL for HMDB0256561 (Pinokalant)

3D SDF for HMDB0256561 (Pinokalant)

3D-SDF for HMDB0256561 (Pinokalant)

PDB for HMDB0256561 (Pinokalant)

3D PDB for HMDB0256561 (Pinokalant)

SMILES for HMDB0256561 (Pinokalant)

INCHI for HMDB0256561 (Pinokalant)

Structure for HMDB0256561 (Pinokalant)

3D Structure for HMDB0256561 (Pinokalant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized