NP-MRD: Showing NP-Card for isoliensinine (NP0030608)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 21:55:11 UTC

Updated at

2021-06-29 23:58:41 UTC

NP-MRD ID

NP0030608

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoliensinine

Provided By

JEOL Database JEOL Logo

Description

Isoliensinine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. isoliensinine is found in Nelumbo nucifera. It was first documented in 2019 (PMID: 31738137). Based on a literature review a significant number of articles have been published on Isoliensinine (PMID: 33964997) (PMID: 33967765) (PMID: 33166629) (PMID: 32770463).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123553D          

 87 92  0  0  0  0            999 V2000
   -2.1813   -0.5201    6.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    0.6161    6.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.9886    5.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    2.2147    5.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    2.7214    4.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    2.0025    3.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    2.5604    2.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4547    3.7838    1.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3086    3.3891    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    3.1370    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    2.7483    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    2.5387    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.2450    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    0.1265    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -1.1574    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.3765    1.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1315   -3.1711    0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1676   -2.3190   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.7955   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.0028   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4988   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.7227   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    0.0698   -2.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.2907   -4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.2619   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.0699   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.6725   -2.7955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9698   -3.9926   -2.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2682   -3.7760   -0.6934 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7196   -5.0264   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -1.2958    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -0.1783    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875    1.0822    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    2.1579    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.6608   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    2.3729   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    2.1115   -3.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    2.9203   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    3.2747   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    3.6333   -1.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9499    3.8054   -0.5662 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5573    4.5037    0.6656 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2205    5.9065    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    0.7600    3.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.2568    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.4315    5.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.3849    5.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.6312    6.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    2.7848    6.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    3.6820    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.8497    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.7578    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    4.4714    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    3.2314    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    0.2511    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.0650    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -3.0401    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -3.9950    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.9964    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.0294   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.9046   -4.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.6519   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    0.8450   -4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0793   -3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.9620   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.8680   -3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -4.4032   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.7203   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -5.7992   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -5.4136   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -4.8758    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -2.2820    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -0.2920    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    2.9173    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.2945   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.0162   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    1.8004   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    2.8808   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.8593   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    4.5700   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.8163   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    4.3245   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    6.0400   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    6.4266    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    6.4202   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.1814    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.7070    3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  2  0  0  0  0
  2  1  1  0  0  0  0
 42 43  1  0  0  0  0
 41 42  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 39  9  1  0  0  0  0
 22 20  1  0  0  0  0
 36 37  1  0  0  0  0
 20 19  2  0  0  0  0
 19 18  1  0  0  0  0
 41 40  1  0  0  0  0
 26 25  1  0  0  0  0
 25 22  2  0  0  0  0
 26 18  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  2  0  0  0  0
  7  6  1  0  0  0  0
 42  8  1  0  0  0  0
  6  5  2  0  0  0  0
 10 11  1  0  0  0  0
 26 27  1  0  0  0  0
 18 17  1  0  0  0  0
 17 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
  5  4  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
  4  3  2  0  0  0  0
 20 21  1  0  0  0  0
 11 35  2  0  0  0  0
 29 30  1  0  0  0  0
  3 45  1  0  0  0  0
 17 16  1  0  0  0  0
 39 40  1  0  0  0  0
 16 15  1  0  0  0  0
 45 44  2  0  0  0  0
 15 14  2  0  0  0  0
 44  6  1  0  0  0  0
 14 13  1  0  0  0  0
 13 33  2  0  0  0  0
 35 38  1  0  0  0  0
 32 31  2  0  0  0  0
 31 15  1  0  0  0  0
  3  2  1  0  0  0  0
 33 34  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
  8 53  1  1  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 10 54  1  0  0  0  0
 38 78  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  5 50  1  0  0  0  0
  4 49  1  0  0  0  0
 45 87  1  0  0  0  0
 44 86  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 32 73  1  0  0  0  0
 19 59  1  0  0  0  0
 25 64  1  0  0  0  0
 17 58  1  1  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 21 60  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 14 55  1  0  0  0  0
 31 72  1  0  0  0  0
 34 74  1  0  0  0  0
M  END

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
   -2.1813   -0.5201    6.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    0.6161    6.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.9886    5.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    2.2147    5.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    2.7214    4.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    2.0025    3.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    2.5604    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    3.7838    1.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3086    3.3891    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    3.1370    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    2.7483    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    2.5387    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.2450    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    0.1265    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -1.1574    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.3765    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -3.1711    0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1676   -2.3190   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.7955   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.0028   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4988   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.7227   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    0.0698   -2.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.2907   -4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.2619   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.0699   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.6725   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -3.9926   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -3.7760   -0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -5.0264   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -1.2958    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -0.1783    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875    1.0822    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    2.1579    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.6608   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    2.3729   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    2.1115   -3.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    2.9203   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    3.2747   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    3.6333   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    3.8054   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    4.5037    0.6656 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    5.9065    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    0.7600    3.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.2568    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.4315    5.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.3849    5.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.6312    6.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    2.7848    6.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    3.6820    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.8497    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.7578    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    4.4714    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    3.2314    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    0.2511    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.0650    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -3.0401    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -3.9950    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.9964    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.0294   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.9046   -4.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.6519   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    0.8450   -4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0793   -3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.9620   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.8680   -3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -4.4032   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.7203   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -5.7992   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -5.4136   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -4.8758    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -2.2820    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -0.2920    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    2.9173    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.2945   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.0162   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    1.8004   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    2.8808   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.8593   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    4.5700   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.8163   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    4.3245   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    6.0400   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    6.4266    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    6.4202   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.1814    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.7070    3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  2  0
  2  1  1  0
 42 43  1  0
 41 42  1  0
 32 33  1  0
 35 36  1  0
 39  9  1  0
 22 20  1  0
 36 37  1  0
 20 19  2  0
 19 18  1  0
 41 40  1  0
 26 25  1  0
 25 22  2  0
 26 18  2  0
  8  7  1  0
  9 10  2  0
  7  6  1  0
 42  8  1  0
  6  5  2  0
 10 11  1  0
 26 27  1  0
 18 17  1  0
 17 29  1  0
 29 28  1  0
 28 27  1  0
  5  4  1  0
 22 23  1  0
  8  9  1  0
 23 24  1  0
  4  3  2  0
 20 21  1  0
 11 35  2  0
 29 30  1  0
  3 45  1  0
 17 16  1  0
 39 40  1  0
 16 15  1  0
 45 44  2  0
 15 14  2  0
 44  6  1  0
 14 13  1  0
 13 33  2  0
 35 38  1  0
 32 31  2  0
 31 15  1  0
  3  2  1  0
 33 34  1  0
 13 12  1  0
 11 12  1  0
 41 81  1  0
 41 82  1  0
  8 53  1  1
 40 79  1  0
 40 80  1  0
 10 54  1  0
 38 78  1  0
 43 83  1  0
 43 84  1  0
 43 85  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
  7 51  1  0
  7 52  1  0
  5 50  1  0
  4 49  1  0
 45 87  1  0
 44 86  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 32 73  1  0
 19 59  1  0
 25 64  1  0
 17 58  1  1
 28 67  1  0
 28 68  1  0
 27 65  1  0
 27 66  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 21 60  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 16 56  1  0
 16 57  1  0
 14 55  1  0
 31 72  1  0
 34 74  1  0
M  END


  Mrv1652306192123553D          

 87 92  0  0  0  0            999 V2000
   -2.1813   -0.5201    6.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    0.6161    6.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.9886    5.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    2.2147    5.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    2.7214    4.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    2.0025    3.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    2.5604    2.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4547    3.7838    1.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3086    3.3891    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    3.1370    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    2.7483    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    2.5387    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.2450    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    0.1265    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -1.1574    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.3765    1.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1315   -3.1711    0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1676   -2.3190   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.7955   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.0028   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4988   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.7227   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    0.0698   -2.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.2907   -4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.2619   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.0699   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.6725   -2.7955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9698   -3.9926   -2.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2682   -3.7760   -0.6934 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7196   -5.0264   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -1.2958    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -0.1783    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875    1.0822    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    2.1579    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.6608   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    2.3729   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    2.1115   -3.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    2.9203   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    3.2747   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    3.6333   -1.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9499    3.8054   -0.5662 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5573    4.5037    0.6656 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2205    5.9065    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    0.7600    3.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.2568    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.4315    5.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.3849    5.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.6312    6.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    2.7848    6.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    3.6820    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.8497    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.7578    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    4.4714    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    3.2314    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    0.2511    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.0650    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -3.0401    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -3.9950    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.9964    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.0294   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.9046   -4.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.6519   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    0.8450   -4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0793   -3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.9620   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.8680   -3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -4.4032   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.7203   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -5.7992   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -5.4136   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -4.8758    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -2.2820    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -0.2920    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    2.9173    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.2945   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.0162   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    1.8004   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    2.8808   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.8593   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    4.5700   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.8163   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    4.3245   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    6.0400   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    6.4266    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    6.4202   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.1814    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.7070    3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  2  0  0  0  0
  2  1  1  0  0  0  0
 42 43  1  0  0  0  0
 41 42  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 39  9  1  0  0  0  0
 22 20  1  0  0  0  0
 36 37  1  0  0  0  0
 20 19  2  0  0  0  0
 19 18  1  0  0  0  0
 41 40  1  0  0  0  0
 26 25  1  0  0  0  0
 25 22  2  0  0  0  0
 26 18  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  2  0  0  0  0
  7  6  1  0  0  0  0
 42  8  1  0  0  0  0
  6  5  2  0  0  0  0
 10 11  1  0  0  0  0
 26 27  1  0  0  0  0
 18 17  1  0  0  0  0
 17 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
  5  4  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
  4  3  2  0  0  0  0
 20 21  1  0  0  0  0
 11 35  2  0  0  0  0
 29 30  1  0  0  0  0
  3 45  1  0  0  0  0
 17 16  1  0  0  0  0
 39 40  1  0  0  0  0
 16 15  1  0  0  0  0
 45 44  2  0  0  0  0
 15 14  2  0  0  0  0
 44  6  1  0  0  0  0
 14 13  1  0  0  0  0
 13 33  2  0  0  0  0
 35 38  1  0  0  0  0
 32 31  2  0  0  0  0
 31 15  1  0  0  0  0
  3  2  1  0  0  0  0
 33 34  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
  8 53  1  1  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 10 54  1  0  0  0  0
 38 78  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  5 50  1  0  0  0  0
  4 49  1  0  0  0  0
 45 87  1  0  0  0  0
 44 86  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 32 73  1  0  0  0  0
 19 59  1  0  0  0  0
 25 64  1  0  0  0  0
 17 58  1  1  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 21 60  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 14 55  1  0  0  0  0
 31 72  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]2([H])C([H])([H])C1=C([H])C(OC2=C(OC([H])([H])[H])C([H])=C3C(=C2[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

> <INCHI_KEY>
AJPXZTKPPINUKN-FIRIVFDPSA-N

> <FORMULA>
C37H42N2O6

> <MOLECULAR_WEIGHT>
610.751

> <EXACT_MASS>
610.30428708

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.87647564796579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(4-hydroxy-3-{[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.876857518512

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.142447059112415

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83784986101746

> <JCHEM_PKA_STRONGEST_BASIC>
8.227322982160219

> <JCHEM_POLAR_SURFACE_AREA>
83.86

> <JCHEM_REFRACTIVITY>
177.43039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(4-hydroxy-3-{[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
   -2.1813   -0.5201    6.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    0.6161    6.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.9886    5.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    2.2147    5.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    2.7214    4.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    2.0025    3.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    2.5604    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    3.7838    1.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3086    3.3891    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    3.1370    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    2.7483    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    2.5387    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.2450    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    0.1265    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -1.1574    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.3765    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -3.1711    0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1676   -2.3190   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.7955   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.0028   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4988   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.7227   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    0.0698   -2.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.2907   -4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.2619   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.0699   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.6725   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -3.9926   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -3.7760   -0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -5.0264   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -1.2958    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -0.1783    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875    1.0822    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    2.1579    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.6608   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    2.3729   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    2.1115   -3.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    2.9203   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    3.2747   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    3.6333   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    3.8054   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    4.5037    0.6656 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    5.9065    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    0.7600    3.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.2568    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.4315    5.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.3849    5.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.6312    6.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    2.7848    6.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    3.6820    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.8497    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.7578    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    4.4714    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    3.2314    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    0.2511    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.0650    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -3.0401    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -3.9950    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.9964    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.0294   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.9046   -4.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.6519   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    0.8450   -4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0793   -3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.9620   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.8680   -3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -4.4032   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.7203   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -5.7992   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -5.4136   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -4.8758    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -2.2820    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -0.2920    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    2.9173    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.2945   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.0162   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    1.8004   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    2.8808   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.8593   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    4.5700   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.8163   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    4.3245   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    6.0400   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    6.4266    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    6.4202   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.1814    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.7070    3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  2  0
  2  1  1  0
 42 43  1  0
 41 42  1  0
 32 33  1  0
 35 36  1  0
 39  9  1  0
 22 20  1  0
 36 37  1  0
 20 19  2  0
 19 18  1  0
 41 40  1  0
 26 25  1  0
 25 22  2  0
 26 18  2  0
  8  7  1  0
  9 10  2  0
  7  6  1  0
 42  8  1  0
  6  5  2  0
 10 11  1  0
 26 27  1  0
 18 17  1  0
 17 29  1  0
 29 28  1  0
 28 27  1  0
  5  4  1  0
 22 23  1  0
  8  9  1  0
 23 24  1  0
  4  3  2  0
 20 21  1  0
 11 35  2  0
 29 30  1  0
  3 45  1  0
 17 16  1  0
 39 40  1  0
 16 15  1  0
 45 44  2  0
 15 14  2  0
 44  6  1  0
 14 13  1  0
 13 33  2  0
 35 38  1  0
 32 31  2  0
 31 15  1  0
  3  2  1  0
 33 34  1  0
 13 12  1  0
 11 12  1  0
 41 81  1  0
 41 82  1  0
  8 53  1  1
 40 79  1  0
 40 80  1  0
 10 54  1  0
 38 78  1  0
 43 83  1  0
 43 84  1  0
 43 85  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
  7 51  1  0
  7 52  1  0
  5 50  1  0
  4 49  1  0
 45 87  1  0
 44 86  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 32 73  1  0
 19 59  1  0
 25 64  1  0
 17 58  1  1
 28 67  1  0
 28 68  1  0
 27 65  1  0
 27 66  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 21 60  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 16 56  1  0
 16 57  1  0
 14 55  1  0
 31 72  1  0
 34 74  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.181  -0.520   6.022  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.355   0.616   6.243  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.538   0.989   5.210  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.106   2.215   5.385  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.955   2.721   4.398  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.171   2.002   3.217  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.053   2.560   2.120  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.455   3.784   1.362  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.309   3.389   0.430  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.967   3.137   0.956  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.019   2.748   0.121  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.245   2.539   0.716  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.726   1.245   0.692  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.940   0.127   0.981  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.509  -1.157   0.988  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.661  -2.377   1.294  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.131  -3.171   0.058  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.168  -2.319  -0.777  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.004  -1.796  -0.193  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.858  -1.003  -0.942  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.970  -0.499  -0.322  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.616  -0.723  -2.288  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.556   0.070  -2.896  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.392   0.291  -4.292  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.520  -1.262  -2.887  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.399  -2.070  -2.142  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.612  -2.672  -2.796  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.970  -3.993  -2.112  0.00  0.00           C+0
HETATM   29  N   UNK     0      -3.268  -3.776  -0.693  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.720  -5.026  -0.080  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.879  -1.296   0.711  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.668  -0.178   0.434  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.088   1.082   0.429  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.881   2.158   0.139  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.847   2.661  -1.266  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.964   2.373  -2.003  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.786   2.111  -3.386  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.581   2.920  -1.796  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.496   3.275  -0.960  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.821   3.633  -1.587  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.950   3.805  -0.566  0.00  0.00           C+0
HETATM   42  N   UNK     0       2.557   4.504   0.666  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.220   5.907   0.423  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.546   0.760   3.059  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.306   0.257   4.047  0.00  0.00           C+0
HETATM   46  H   UNK     0      -1.580  -1.432   5.939  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.818  -0.385   5.141  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.836  -0.631   6.892  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.061   2.785   6.295  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.439   3.682   4.556  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.001   2.850   2.596  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.306   1.758   1.416  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.046   4.471   2.116  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.155   3.231   2.023  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.885   0.251   1.203  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.819  -2.065   1.925  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.244  -3.040   1.946  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.507  -3.995   0.435  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.239  -1.996   0.846  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.417   0.029  -1.011  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.231   0.905  -4.633  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.420  -0.652  -4.848  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.470   0.845  -4.497  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.750  -1.079  -3.931  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.445  -1.962  -2.735  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.413  -2.868  -3.856  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.852  -4.403  -2.619  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.156  -4.720  -2.234  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.943  -5.799  -0.102  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.601  -5.414  -0.604  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.026  -4.876   0.959  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.337  -2.282   0.700  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.725  -0.292   0.217  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.272   2.917   0.072  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.078   1.295  -3.551  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.476   3.016  -3.919  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.753   1.800  -3.795  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.406   2.881  -2.865  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.110   2.859  -2.308  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.689   4.570  -2.143  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.346   2.816  -0.305  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.793   4.324  -1.040  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.327   6.040  -0.196  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.055   6.427   1.373  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.055   6.420  -0.068  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.710   0.181   2.152  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.771  -0.707   3.876  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    4   45    2                                                  
CONECT    4    5    3   49                                                  
CONECT    5    6    4   50                                                  
CONECT    6    7    5   44                                                  
CONECT    7    8    6   51   52                                             
CONECT    8    7   42    9   53                                             
CONECT    9   39   10    8                                                  
CONECT   10    9   11   54                                                  
CONECT   11   10   35   12                                                  
CONECT   12   13   11                                                       
CONECT   13   14   33   12                                                  
CONECT   14   15   13   55                                                  
CONECT   15   16   14   31                                                  
CONECT   16   17   15   56   57                                             
CONECT   17   18   29   16   58                                             
CONECT   18   19   26   17                                                  
CONECT   19   20   18   59                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   60                                                       
CONECT   22   20   25   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   61   62   63                                             
CONECT   25   26   22   64                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26   28   65   66                                             
CONECT   28   29   27   67   68                                             
CONECT   29   17   28   30                                                  
CONECT   30   29   69   70   71                                             
CONECT   31   32   15   72                                                  
CONECT   32   33   31   73                                                  
CONECT   33   32   13   34                                                  
CONECT   34   33   74                                                       
CONECT   35   36   11   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   75   76   77                                             
CONECT   38   39   35   78                                                  
CONECT   39   38    9   40                                                  
CONECT   40   41   39   79   80                                             
CONECT   41   42   40   81   82                                             
CONECT   42   43   41    8                                                  
CONECT   43   42   83   84   85                                             
CONECT   44   45    6   86                                                  
CONECT   45    3   44   87                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  184    0
END

RDKit          3D

87 92  0  0  0  0  0  0  0  0999 V2000
   -2.1813   -0.5201    6.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    0.6161    6.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.9886    5.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    2.2147    5.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    2.7214    4.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    2.0025    3.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    2.5604    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    3.7838    1.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3086    3.3891    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    3.1370    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    2.7483    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    2.5387    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.2450    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    0.1265    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -1.1574    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.3765    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -3.1711    0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1676   -2.3190   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.7955   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.0028   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4988   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.7227   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    0.0698   -2.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.2907   -4.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.2619   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.0699   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.6725   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -3.9926   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -3.7760   -0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -5.0264   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -1.2958    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -0.1783    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875    1.0822    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    2.1579    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.6608   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    2.3729   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    2.1115   -3.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    2.9203   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    3.2747   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    3.6333   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    3.8054   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    4.5037    0.6656 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    5.9065    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    0.7600    3.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.2568    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.4315    5.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.3849    5.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.6312    6.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    2.7848    6.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    3.6820    4.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.8497    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.7578    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    4.4714    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    3.2314    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    0.2511    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.0650    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -3.0401    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -3.9950    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -1.9964    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.0294   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.9046   -4.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.6519   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    0.8450   -4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0793   -3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.9620   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.8680   -3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -4.4032   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.7203   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -5.7992   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -5.4136   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -4.8758    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -2.2820    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251   -0.2920    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    2.9173    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.2945   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    3.0162   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    1.8004   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    2.8808   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.8593   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    4.5700   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.8163   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    4.3245   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    6.0400   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    6.4266    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    6.4202   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.1814    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.7070    3.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  2  0
  2  1  1  0
 42 43  1  0
 41 42  1  0
 32 33  1  0
 35 36  1  0
 39  9  1  0
 22 20  1  0
 36 37  1  0
 20 19  2  0
 19 18  1  0
 41 40  1  0
 26 25  1  0
 25 22  2  0
 26 18  2  0
  8  7  1  0
  9 10  2  0
  7  6  1  0
 42  8  1  0
  6  5  2  0
 10 11  1  0
 26 27  1  0
 18 17  1  0
 17 29  1  0
 29 28  1  0
 28 27  1  0
  5  4  1  0
 22 23  1  0
  8  9  1  0
 23 24  1  0
  4  3  2  0
 20 21  1  0
 11 35  2  0
 29 30  1  0
  3 45  1  0
 17 16  1  0
 39 40  1  0
 16 15  1  0
 45 44  2  0
 15 14  2  0
 44  6  1  0
 14 13  1  0
 13 33  2  0
 35 38  1  0
 32 31  2  0
 31 15  1  0
  3  2  1  0
 33 34  1  0
 13 12  1  0
 11 12  1  0
 41 81  1  0
 41 82  1  0
  8 53  1  1
 40 79  1  0
 40 80  1  0
 10 54  1  0
 38 78  1  0
 43 83  1  0
 43 84  1  0
 43 85  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
  7 51  1  0
  7 52  1  0
  5 50  1  0
  4 49  1  0
 45 87  1  0
 44 86  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 32 73  1  0
 19 59  1  0
 25 64  1  0
 17 58  1  1
 28 67  1  0
 28 68  1  0
 27 65  1  0
 27 66  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 21 60  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 16 56  1  0
 16 57  1  0
 14 55  1  0
 31 72  1  0
 34 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂N₂O₆

Average Mass

610.7510 Da

Monoisotopic Mass

610.30429 Da

IUPAC Name

(1R)-1-[(4-hydroxy-3-{[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Traditional Name

(1R)-1-[(4-hydroxy-3-{[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]2([H])C([H])([H])C1=C([H])C(OC2=C(OC([H])([H])[H])C([H])=C3C(=C2[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

InChI Key

AJPXZTKPPINUKN-FIRIVFDPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coffea arabica L.	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephora	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Nelumbo nucifera	JEOL database	Yang, J., et al, Magn. Reson. Chem. 42, 994 (2004)

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
Diaryl ether
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.71	ALOGPS
logP	5.88	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	177.43 m³·mol⁻¹	ChemAxon
Polarizability	65.88 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4438880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5274591

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu CM, Wu Z, Pan B, An L, Zhu C, Zhou J, Jiang Y: The antiandrogenic effect of neferine, liensinine, and isoliensinine by inhibiting 5-alpha-reductase and androgen receptor expression via PI3K/AKT signaling pathway in prostate cancer. Pharmazie. 2021 May 1;76(5):225-231. doi: 10.1691/ph.2021.1301. [PubMed:33964997 ]
Cheng Y, Li HL, Zhou ZW, Long HZ, Luo HY, Wen DD, Cheng L, Gao LC: Isoliensinine: A Natural Compound with "Drug-Like" Potential. Front Pharmacol. 2021 Apr 22;12:630385. doi: 10.3389/fphar.2021.630385. eCollection 2021. [PubMed:33967765 ]
Zhang H, Wang X, Guo Y, Liu X, Zhao X, Teka T, Lv C, Han L, Huang Y, Pan G: Thirteen bisbenzylisoquinoline alkaloids in five Chinese medicinal plants: Botany, traditional uses, phytochemistry, pharmacokinetic and toxicity studies. J Ethnopharmacol. 2021 Mar 25;268:113566. doi: 10.1016/j.jep.2020.113566. Epub 2020 Nov 7. [PubMed:33166629 ]
Liu Z, Hu L, Zhang Z, Song L, Zhang P, Cao Z, Ma J: Isoliensinine Eliminates Afterdepolarizations Through Inhibiting Late Sodium Current and L-Type Calcium Current. Cardiovasc Toxicol. 2021 Jan;21(1):67-78. doi: 10.1007/s12012-020-09597-z. Epub 2020 Aug 8. [PubMed:32770463 ]
Manogaran P, Beeraka NM, Padma VV: The Cytoprotective and Anti-cancer Potential of Bisbenzylisoquinoline Alkaloids from Nelumbo nucifera. Curr Top Med Chem. 2019;19(32):2940-2957. doi: 10.2174/1568026619666191116160908. [PubMed:31738137 ]
Yang, J., et al. (2004). Yang, J., et al, Magn. Reson. Chem. 42, 994 (2004). Mag. Reson. Chem..

Showing NP-Card for isoliensinine (NP0030608)

MOL for NP0030608 (isoliensinine)

3D MOL for NP0030608 (isoliensinine)

3D SDF for NP0030608 (isoliensinine)

3D-SDF for NP0030608 (isoliensinine)

PDB for NP0030608 (isoliensinine)

3D PDB for NP0030608 (isoliensinine)

SMILES for NP0030608 (isoliensinine)

INCHI for NP0030608 (isoliensinine)

Structure for NP0030608 (isoliensinine)

3D Structure for NP0030608 (isoliensinine)