NP-MRD: Showing NP-Card for (+)-jasplakinolide V (NP0035804)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:08:53 UTC

Updated at

2021-06-30 00:07:02 UTC

NP-MRD ID

NP0035804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-jasplakinolide V

Provided By

JEOL Database JEOL Logo

Description

(+)-jasplakinolide V is found in Jaspis splendens. (+)-jasplakinolide V was first documented in 2011 (Watts, K. R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121083D          

 93 96  0  0  0  0            999 V2000
    4.2605    1.2311    5.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.9756    4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.0743    2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    0.9931    1.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2814   -0.0226    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    2.4088    0.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7727    2.5439   -0.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8686    3.9859   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.2097   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.8988   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.8731   -2.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    1.6199   -0.9505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5940    1.1020   -2.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1082    1.0486   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    1.3373   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.3132   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    0.9978   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.9654   -1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    0.6928   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.3488   -4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    0.7193   -3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.1503   -2.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.4162   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -2.2438   -2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -1.7640   -0.8125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3577   -3.1099   -0.9060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7103   -2.9837   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -2.6804   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -2.3428    0.9183 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978   -2.6416   -1.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.9425   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -3.0302   -4.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -3.3463   -5.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -3.5703   -5.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -3.4840   -4.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -3.1598   -2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.8382    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.3425   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -1.5249    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.0117    1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8793    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0154   -3.3938    2.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.2287    3.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.7011    5.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3040    5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.5090    5.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4431   -1.7792    4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.7093    4.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2970    1.5269    5.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    2.0420    5.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.3393    5.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    1.2986    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    0.6429    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    0.3013    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.1722   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.9982    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    3.1019    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.7334    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    1.8647   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    4.6764   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    4.2884   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    4.1086   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.9017   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    2.5671   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.8304   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.5692    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544    1.5299    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5622    0.8024   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -0.1386   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.4836   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.0657   -3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.9935   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -3.5317    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -3.8559   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -2.4064   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063   -2.8612   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324   -3.4297   -6.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -3.8253   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -3.6727   -4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -2.4124    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -1.6561   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -3.3369   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.4960    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -3.7556    3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -3.6872    3.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -3.9330    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.1741    4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.2387    6.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -1.6991    5.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -2.6456    5.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -1.9890    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.6328    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    1.6045    4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  2  0  0  0  0
 36 31  2  0  0  0  0
 35 34  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
 39 37  1  0  0  0  0
 37 25  1  0  0  0  0
 25 23  1  0  0  0  0
  1  2  1  0  0  0  0
 36 35  1  0  0  0  0
 23 24  2  0  0  0  0
 34 33  1  0  0  0  0
 23 22  1  0  0  0  0
 33 32  2  0  0  0  0
 11 10  2  0  0  0  0
  2 48  1  0  0  0  0
 22 13  1  0  0  0  0
 48 46  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
  9 10  1  0  0  0  0
 46 44  1  0  0  0  0
 13 14  1  0  0  0  0
 31 30  1  0  0  0  0
  7  8  1  0  0  0  0
 30 28  1  0  0  0  0
  4  5  1  0  0  0  0
 28 27  2  0  0  0  0
 46 47  1  0  0  0  0
 25 26  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
  9  7  1  0  0  0  0
 15 16  1  0  0  0  0
 45 44  2  0  0  0  0
 16 17  2  0  0  0  0
 27 36  1  0  0  0  0
 17 19  1  0  0  0  0
 32 31  1  0  0  0  0
 19 21  2  0  0  0  0
 21 14  1  0  0  0  0
 27 26  1  0  0  0  0
 17 18  1  0  0  0  0
  6  4  1  0  0  0  0
 37 38  1  0  0  0  0
 44 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 41  1  0  0  0  0
 28 29  1  0  0  0  0
 41 39  1  0  0  0  0
 19 20  1  0  0  0  0
 35 79  1  0  0  0  0
 34 78  1  0  0  0  0
 33 77  1  0  0  0  0
 32 76  1  0  0  0  0
 30 75  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
  4 53  1  1  0  0  0
  3 52  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 46 88  1  1  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  6  0  0  0
 43 87  1  0  0  0  0
 41 83  1  6  0  0  0
 25 72  1  1  0  0  0
 22 71  1  0  0  0  0
 13 65  1  6  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 15 66  1  0  0  0  0
 16 67  1  0  0  0  0
 21 70  1  0  0  0  0
 18 68  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 20 69  1  0  0  0  0
M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    4.2605    1.2311    5.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.9756    4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.0743    2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    0.9931    1.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2814   -0.0226    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    2.4088    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    2.5439   -0.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8686    3.9859   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.2097   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.8988   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.8731   -2.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    1.6199   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    1.1020   -2.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1082    1.0486   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    1.3373   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.3132   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    0.9978   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.9654   -1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    0.6928   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.3488   -4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    0.7193   -3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.1503   -2.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.4162   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -2.2438   -2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -1.7640   -0.8125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3577   -3.1099   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -2.9837   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -2.6804   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -2.3428    0.9183 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978   -2.6416   -1.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.9425   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -3.0302   -4.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -3.3463   -5.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -3.5703   -5.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -3.4840   -4.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -3.1598   -2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.8382    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.3425   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -1.5249    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.0117    1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8793    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0154   -3.3938    2.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.2287    3.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.7011    5.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3040    5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.5090    5.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4431   -1.7792    4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.7093    4.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.5269    5.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    2.0420    5.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.3393    5.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    1.2986    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    0.6429    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    0.3013    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.1722   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.9982    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    3.1019    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.7334    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    1.8647   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    4.6764   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    4.2884   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    4.1086   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.9017   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    2.5671   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.8304   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.5692    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544    1.5299    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5622    0.8024   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -0.1386   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.4836   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.0657   -3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.9935   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -3.5317    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -3.8559   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -2.4064   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063   -2.8612   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324   -3.4297   -6.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -3.8253   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -3.6727   -4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -2.4124    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -1.6561   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -3.3369   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.4960    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -3.7556    3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -3.6872    3.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -3.9330    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.1741    4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.2387    6.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -1.6991    5.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -2.6456    5.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -1.9890    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.6328    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    1.6045    4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  2  0
 36 31  2  0
 35 34  2  0
  4  3  1  0
  3  2  2  0
 39 37  1  0
 37 25  1  0
 25 23  1  0
  1  2  1  0
 36 35  1  0
 23 24  2  0
 34 33  1  0
 23 22  1  0
 33 32  2  0
 11 10  2  0
  2 48  1  0
 22 13  1  0
 48 46  1  0
 10 12  1  0
 13 12  1  0
  9 10  1  0
 46 44  1  0
 13 14  1  0
 31 30  1  0
  7  8  1  0
 30 28  1  0
  4  5  1  0
 28 27  2  0
 46 47  1  0
 25 26  1  0
  6  7  1  0
 14 15  2  0
  9  7  1  0
 15 16  1  0
 45 44  2  0
 16 17  2  0
 27 36  1  0
 17 19  1  0
 32 31  1  0
 19 21  2  0
 21 14  1  0
 27 26  1  0
 17 18  1  0
  6  4  1  0
 37 38  1  0
 44 43  1  0
 41 42  1  0
 43 41  1  0
 28 29  1  0
 41 39  1  0
 19 20  1  0
 35 79  1  0
 34 78  1  0
 33 77  1  0
 32 76  1  0
 30 75  1  0
 26 73  1  0
 26 74  1  0
  4 53  1  1
  3 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48 92  1  0
 48 93  1  0
 46 88  1  1
  6 57  1  0
  6 58  1  0
  7 59  1  6
 43 87  1  0
 41 83  1  6
 25 72  1  1
 22 71  1  0
 13 65  1  6
 12 63  1  0
 12 64  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 15 66  1  0
 16 67  1  0
 21 70  1  0
 18 68  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
 20 69  1  0
M  END


  Mrv1652306202121083D          

 93 96  0  0  0  0            999 V2000
    4.2605    1.2311    5.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.9756    4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.0743    2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    0.9931    1.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2814   -0.0226    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    2.4088    0.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7727    2.5439   -0.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8686    3.9859   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.2097   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.8988   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.8731   -2.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    1.6199   -0.9505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5940    1.1020   -2.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1082    1.0486   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    1.3373   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.3132   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    0.9978   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.9654   -1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    0.6928   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.3488   -4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    0.7193   -3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.1503   -2.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.4162   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -2.2438   -2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -1.7640   -0.8125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3577   -3.1099   -0.9060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7103   -2.9837   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -2.6804   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -2.3428    0.9183 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978   -2.6416   -1.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.9425   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -3.0302   -4.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -3.3463   -5.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -3.5703   -5.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -3.4840   -4.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -3.1598   -2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.8382    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.3425   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -1.5249    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.0117    1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8793    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0154   -3.3938    2.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.2287    3.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.7011    5.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3040    5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.5090    5.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4431   -1.7792    4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.7093    4.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2970    1.5269    5.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    2.0420    5.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.3393    5.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    1.2986    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    0.6429    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    0.3013    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.1722   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.9982    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    3.1019    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.7334    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    1.8647   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    4.6764   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    4.2884   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    4.1086   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.9017   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    2.5671   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.8304   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.5692    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544    1.5299    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5622    0.8024   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -0.1386   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.4836   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.0657   -3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.9935   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -3.5317    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -3.8559   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -2.4064   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063   -2.8612   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324   -3.4297   -6.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -3.8253   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -3.6727   -4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -2.4124    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -1.6561   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -3.3369   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.4960    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -3.7556    3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -3.6872    3.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -3.9330    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.1741    4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.2387    6.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -1.6991    5.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -2.6456    5.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -1.9890    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.6328    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    1.6045    4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  2  0  0  0  0
 36 31  2  0  0  0  0
 35 34  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
 39 37  1  0  0  0  0
 37 25  1  0  0  0  0
 25 23  1  0  0  0  0
  1  2  1  0  0  0  0
 36 35  1  0  0  0  0
 23 24  2  0  0  0  0
 34 33  1  0  0  0  0
 23 22  1  0  0  0  0
 33 32  2  0  0  0  0
 11 10  2  0  0  0  0
  2 48  1  0  0  0  0
 22 13  1  0  0  0  0
 48 46  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
  9 10  1  0  0  0  0
 46 44  1  0  0  0  0
 13 14  1  0  0  0  0
 31 30  1  0  0  0  0
  7  8  1  0  0  0  0
 30 28  1  0  0  0  0
  4  5  1  0  0  0  0
 28 27  2  0  0  0  0
 46 47  1  0  0  0  0
 25 26  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
  9  7  1  0  0  0  0
 15 16  1  0  0  0  0
 45 44  2  0  0  0  0
 16 17  2  0  0  0  0
 27 36  1  0  0  0  0
 17 19  1  0  0  0  0
 32 31  1  0  0  0  0
 19 21  2  0  0  0  0
 21 14  1  0  0  0  0
 27 26  1  0  0  0  0
 17 18  1  0  0  0  0
  6  4  1  0  0  0  0
 37 38  1  0  0  0  0
 44 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 41  1  0  0  0  0
 28 29  1  0  0  0  0
 41 39  1  0  0  0  0
 19 20  1  0  0  0  0
 35 79  1  0  0  0  0
 34 78  1  0  0  0  0
 33 77  1  0  0  0  0
 32 76  1  0  0  0  0
 30 75  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
  4 53  1  1  0  0  0
  3 52  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 46 88  1  1  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  6  0  0  0
 43 87  1  0  0  0  0
 41 83  1  6  0  0  0
 25 72  1  1  0  0  0
 22 71  1  0  0  0  0
 13 65  1  6  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 15 66  1  0  0  0  0
 16 67  1  0  0  0  0
 21 70  1  0  0  0  0
 18 68  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 20 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Br)N([H])C2=C1C([H])=C([H])C([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H45BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,20-23,28-29,39,42-43H,14-15,17-18H2,1-6H3,(H,38,45)(H,40,46)/b19-13-/t20-,21-,22-,23-,28+,29+/m0/s1

> <INCHI_KEY>
JQNJHYUNCXNUET-ATAGNXAJSA-N

> <FORMULA>
C36H45BrN4O7

> <MOLECULAR_WEIGHT>
725.681

> <EXACT_MASS>
724.247163

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
72.061668882964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.7395195706666655

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.318995224089878

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.243007471514401

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0422205357296135

> <JCHEM_POLAR_SURFACE_AREA>
161.06

> <JCHEM_REFRACTIVITY>
186.00190000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    4.2605    1.2311    5.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.9756    4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.0743    2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    0.9931    1.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2814   -0.0226    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    2.4088    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    2.5439   -0.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8686    3.9859   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.2097   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.8988   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.8731   -2.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    1.6199   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    1.1020   -2.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1082    1.0486   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    1.3373   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.3132   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    0.9978   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.9654   -1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    0.6928   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.3488   -4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    0.7193   -3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.1503   -2.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.4162   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -2.2438   -2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -1.7640   -0.8125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3577   -3.1099   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -2.9837   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -2.6804   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -2.3428    0.9183 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978   -2.6416   -1.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.9425   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -3.0302   -4.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -3.3463   -5.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -3.5703   -5.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -3.4840   -4.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -3.1598   -2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.8382    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.3425   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -1.5249    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.0117    1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8793    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0154   -3.3938    2.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.2287    3.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.7011    5.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3040    5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.5090    5.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4431   -1.7792    4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.7093    4.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.5269    5.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    2.0420    5.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.3393    5.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    1.2986    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    0.6429    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    0.3013    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.1722   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.9982    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    3.1019    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.7334    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    1.8647   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    4.6764   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    4.2884   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    4.1086   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.9017   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    2.5671   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.8304   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.5692    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544    1.5299    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5622    0.8024   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -0.1386   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.4836   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.0657   -3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.9935   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -3.5317    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -3.8559   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -2.4064   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063   -2.8612   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324   -3.4297   -6.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -3.8253   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -3.6727   -4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -2.4124    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -1.6561   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -3.3369   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.4960    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -3.7556    3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -3.6872    3.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -3.9330    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.1741    4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.2387    6.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -1.6991    5.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -2.6456    5.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -1.9890    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.6328    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    1.6045    4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  2  0
 36 31  2  0
 35 34  2  0
  4  3  1  0
  3  2  2  0
 39 37  1  0
 37 25  1  0
 25 23  1  0
  1  2  1  0
 36 35  1  0
 23 24  2  0
 34 33  1  0
 23 22  1  0
 33 32  2  0
 11 10  2  0
  2 48  1  0
 22 13  1  0
 48 46  1  0
 10 12  1  0
 13 12  1  0
  9 10  1  0
 46 44  1  0
 13 14  1  0
 31 30  1  0
  7  8  1  0
 30 28  1  0
  4  5  1  0
 28 27  2  0
 46 47  1  0
 25 26  1  0
  6  7  1  0
 14 15  2  0
  9  7  1  0
 15 16  1  0
 45 44  2  0
 16 17  2  0
 27 36  1  0
 17 19  1  0
 32 31  1  0
 19 21  2  0
 21 14  1  0
 27 26  1  0
 17 18  1  0
  6  4  1  0
 37 38  1  0
 44 43  1  0
 41 42  1  0
 43 41  1  0
 28 29  1  0
 41 39  1  0
 19 20  1  0
 35 79  1  0
 34 78  1  0
 33 77  1  0
 32 76  1  0
 30 75  1  0
 26 73  1  0
 26 74  1  0
  4 53  1  1
  3 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48 92  1  0
 48 93  1  0
 46 88  1  1
  6 57  1  0
  6 58  1  0
  7 59  1  6
 43 87  1  0
 41 83  1  6
 25 72  1  1
 22 71  1  0
 13 65  1  6
 12 63  1  0
 12 64  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 15 66  1  0
 16 67  1  0
 21 70  1  0
 18 68  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
 20 69  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.261   1.231   5.312  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.490   0.976   4.038  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.114   1.074   2.846  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.507   0.993   1.458  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.281  -0.023   0.616  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.530   2.409   0.844  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.773   2.544  -0.486  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.869   3.986  -0.986  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.389   2.210  -0.251  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.652   1.899  -1.354  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.083   1.873  -2.499  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.776   1.620  -0.951  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.594   1.102  -2.142  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.108   1.049  -1.978  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.763   1.337  -0.766  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.160   1.313  -0.678  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.908   0.998  -1.799  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.270   0.965  -1.716  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.283   0.693  -3.001  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.073   0.349  -4.063  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.896   0.719  -3.101  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.063  -0.150  -2.688  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.009  -1.416  -2.194  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.368  -2.244  -2.852  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.599  -1.764  -0.813  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.358  -3.110  -0.906  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.710  -2.984  -1.550  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.905  -2.680  -0.930  0.00  0.00           C+0
HETATM   29 Br   UNK     0      -5.200  -2.343   0.918  0.00  0.00          Br+0
HETATM   30  N   UNK     0      -5.898  -2.642  -1.862  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.391  -2.942  -3.103  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.038  -3.030  -4.342  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.260  -3.346  -5.458  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.892  -3.570  -5.335  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.263  -3.484  -4.087  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.021  -3.160  -2.942  0.00  0.00           C+0
HETATM   37  N   UNK     0      -0.550  -1.838   0.252  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.771  -2.342  -0.123  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.943  -1.525   1.553  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.043  -1.012   1.782  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.003  -1.879   2.731  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.015  -3.394   2.938  0.00  0.00           C+0
HETATM   43  N   UNK     0      -0.503  -1.229   3.946  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.124  -0.701   5.028  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.580  -0.304   5.961  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.638  -0.509   5.085  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.443  -1.779   4.830  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.009   0.709   4.218  0.00  0.00           C+0
HETATM   49  H   UNK     0       5.297   1.527   5.117  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.791   2.042   5.879  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.289   0.339   5.944  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.183   1.299   2.849  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.473   0.643   1.504  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.314   0.301   0.442  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.805  -0.172  -0.358  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.314  -0.998   1.115  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.076   3.102   1.567  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.570   2.733   0.704  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.207   1.865  -1.228  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.391   4.676  -0.282  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.911   4.288  -1.123  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.351   4.109  -1.943  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.772   0.902  -0.128  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.192   2.567  -0.588  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.441   1.830  -2.952  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.207   1.569   0.140  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.654   1.530   0.265  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.562   0.802  -2.635  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.509  -0.139  -4.692  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.416   0.484  -4.047  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.565  -0.066  -3.567  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.311  -0.994  -0.521  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.489  -3.532   0.099  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.763  -3.856  -1.448  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.859  -2.406  -1.663  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.106  -2.861  -4.436  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.732  -3.430  -6.434  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.303  -3.825  -6.213  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.195  -3.673  -4.010  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.455  -2.412   0.721  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.224  -1.656  -0.843  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.660  -3.337  -0.564  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.992  -1.496   2.517  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.039  -3.756   3.097  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.569  -3.687   3.814  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.384  -3.933   2.075  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.517  -1.174   4.015  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.845  -0.239   6.131  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.444  -1.699   5.267  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.964  -2.646   5.296  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.585  -1.989   3.768  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.500   0.633   3.254  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.566   1.605   4.678  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   48                                                  
CONECT    3    4    2   52                                                  
CONECT    4    3    5    6   53                                             
CONECT    5    4   54   55   56                                             
CONECT    6    7    4   57   58                                             
CONECT    7    8    6    9   59                                             
CONECT    8    7   60   61   62                                             
CONECT    9   10    7                                                       
CONECT   10   11   12    9                                                  
CONECT   11   10                                                            
CONECT   12   10   13   63   64                                             
CONECT   13   22   12   14   65                                             
CONECT   14   13   15   21                                                  
CONECT   15   14   16   66                                                  
CONECT   16   15   17   67                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   68                                                       
CONECT   19   17   21   20                                                  
CONECT   20   19   69                                                       
CONECT   21   19   14   70                                                  
CONECT   22   23   13   71                                                  
CONECT   23   25   24   22                                                  
CONECT   24   23                                                            
CONECT   25   37   23   26   72                                             
CONECT   26   25   27   73   74                                             
CONECT   27   28   36   26                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31   28   75                                                  
CONECT   31   36   30   32                                                  
CONECT   32   33   31   76                                                  
CONECT   33   34   32   77                                                  
CONECT   34   35   33   78                                                  
CONECT   35   34   36   79                                                  
CONECT   36   31   35   27                                                  
CONECT   37   39   25   38                                                  
CONECT   38   37   80   81   82                                             
CONECT   39   40   37   41                                                  
CONECT   40   39                                                            
CONECT   41   42   43   39   83                                             
CONECT   42   41   84   85   86                                             
CONECT   43   44   41   87                                                  
CONECT   44   46   45   43                                                  
CONECT   45   44                                                            
CONECT   46   48   44   47   88                                             
CONECT   47   46   89   90   91                                             
CONECT   48    2   46   92   93                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
    4.2605    1.2311    5.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.9756    4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.0743    2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    0.9931    1.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2814   -0.0226    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    2.4088    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    2.5439   -0.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8686    3.9859   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.2097   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.8988   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.8731   -2.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    1.6199   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    1.1020   -2.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1082    1.0486   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    1.3373   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.3132   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    0.9978   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    0.9654   -1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    0.6928   -3.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.3488   -4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    0.7193   -3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.1503   -2.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.4162   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -2.2438   -2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -1.7640   -0.8125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3577   -3.1099   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -2.9837   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -2.6804   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -2.3428    0.9183 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978   -2.6416   -1.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.9425   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -3.0302   -4.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -3.3463   -5.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -3.5703   -5.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -3.4840   -4.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -3.1598   -2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.8382    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.3425   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -1.5249    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.0117    1.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8793    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0154   -3.3938    2.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.2287    3.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.7011    5.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3040    5.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.5090    5.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4431   -1.7792    4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.7093    4.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.5269    5.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    2.0420    5.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.3393    5.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826    1.2986    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    0.6429    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    0.3013    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.1722   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.9982    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    3.1019    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.7334    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    1.8647   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    4.6764   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    4.2884   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    4.1086   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.9017   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    2.5671   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.8304   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.5692    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544    1.5299    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5622    0.8024   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -0.1386   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.4836   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.0657   -3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.9935   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -3.5317    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -3.8559   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -2.4064   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063   -2.8612   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324   -3.4297   -6.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -3.8253   -6.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -3.6727   -4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -2.4124    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -1.6561   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -3.3369   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.4960    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -3.7556    3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -3.6872    3.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -3.9330    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.1741    4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -0.2387    6.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -1.6991    5.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -2.6456    5.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -1.9890    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.6328    3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    1.6045    4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  2  0
 36 31  2  0
 35 34  2  0
  4  3  1  0
  3  2  2  0
 39 37  1  0
 37 25  1  0
 25 23  1  0
  1  2  1  0
 36 35  1  0
 23 24  2  0
 34 33  1  0
 23 22  1  0
 33 32  2  0
 11 10  2  0
  2 48  1  0
 22 13  1  0
 48 46  1  0
 10 12  1  0
 13 12  1  0
  9 10  1  0
 46 44  1  0
 13 14  1  0
 31 30  1  0
  7  8  1  0
 30 28  1  0
  4  5  1  0
 28 27  2  0
 46 47  1  0
 25 26  1  0
  6  7  1  0
 14 15  2  0
  9  7  1  0
 15 16  1  0
 45 44  2  0
 16 17  2  0
 27 36  1  0
 17 19  1  0
 32 31  1  0
 19 21  2  0
 21 14  1  0
 27 26  1  0
 17 18  1  0
  6  4  1  0
 37 38  1  0
 44 43  1  0
 41 42  1  0
 43 41  1  0
 28 29  1  0
 41 39  1  0
 19 20  1  0
 35 79  1  0
 34 78  1  0
 33 77  1  0
 32 76  1  0
 30 75  1  0
 26 73  1  0
 26 74  1  0
  4 53  1  1
  3 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48 92  1  0
 48 93  1  0
 46 88  1  1
  6 57  1  0
  6 58  1  0
  7 59  1  6
 43 87  1  0
 41 83  1  6
 25 72  1  1
 22 71  1  0
 13 65  1  6
 12 63  1  0
 12 64  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 15 66  1  0
 16 67  1  0
 21 70  1  0
 18 68  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
 20 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅BrN₄O₇

Average Mass

725.6810 Da

Monoisotopic Mass

724.24716 Da

IUPAC Name

(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

Traditional Name

(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Br)N([H])C2=C1C([H])=C([H])C([H])=C2[H]

InChI Identifier

InChI=1S/C36H45BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,20-23,28-29,39,42-43H,14-15,17-18H2,1-6H3,(H,38,45)(H,40,46)/b19-13-/t20-,21-,22-,23-,28+,29+/m0/s1

InChI Key

JQNJHYUNCXNUET-ATAGNXAJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Jaspis splendens	JEOL database	Watts, K. R., et al, J. Nat. Prod. 74, 341 (2011)

Chemical Taxonomy

Classification

Not classified

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	4.55	ALOGPS
logP	4.74	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	186 m³·mol⁻¹	ChemAxon
Polarizability	72.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Watts, K. R., et al. (2011). Watts, K. R., et al, J. Nat. Prod. 74, 341 (2011). J. Nat. Prod..

Showing NP-Card for (+)-jasplakinolide V (NP0035804)

MOL for NP0035804 ((+)-jasplakinolide V)

3D MOL for NP0035804 ((+)-jasplakinolide V)

3D SDF for NP0035804 ((+)-jasplakinolide V)

3D-SDF for NP0035804 ((+)-jasplakinolide V)

PDB for NP0035804 ((+)-jasplakinolide V)

3D PDB for NP0035804 ((+)-jasplakinolide V)

SMILES for NP0035804 ((+)-jasplakinolide V)

INCHI for NP0035804 ((+)-jasplakinolide V)

Structure for NP0035804 ((+)-jasplakinolide V)

3D Structure for NP0035804 ((+)-jasplakinolide V)