NP-MRD: Showing NP-Card for Scequinadoline F (NP0016923)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 01:46:44 UTC

Updated at

2021-07-15 17:24:04 UTC

NP-MRD ID

NP0016923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scequinadoline F

Provided By

NPAtlas

Description

Scequinadoline F is found in Scedosporium and Scedosporium apiospermum. Based on a literature review very few articles have been published on Scequinadoline F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104193D          

 63 68  0  0  0  0            999 V2000
    3.5906    4.0073   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    2.6176   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.2593   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    1.8044   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    2.2371   -1.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.3710   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.7464   -2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.0831   -0.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3023    0.0869    0.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7502    0.4352    0.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0488    1.6785   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.3233    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.7730    2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    0.5551    4.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.0972    4.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.5415    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.3281    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -0.6504    0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -1.0173   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.5935    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.5989   -1.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5852   -1.6745   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    0.6128   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.0943   -1.5721 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5959   -0.5830   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7647   -0.3755   -0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.4293   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -0.0429   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.3140    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -1.7943    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -3.1099    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -3.9539    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.4649    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -2.1571    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -1.6598   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.5083   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    4.6425   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    4.4286   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    4.0046   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    1.4596   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    1.9062    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    3.1281   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    3.2085   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.7201   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.8895    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.9131    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    2.3276    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.2863    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.9162    5.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.2627    5.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.0506    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -2.5286   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.2852   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -2.0158   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    1.3840   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    0.3466   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    1.0341   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -0.3833   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -1.5580   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -1.1278    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -3.5072    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -4.9972    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -4.1210    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27  4  1  0  0  0  0
 34 29  1  0  0  0  0
 25 10  1  0  0  0  0
 35 26  1  0  0  0  0
 17 12  1  0  0  0  0
 25 18  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  5 43  1  0  0  0  0
  8 44  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 11 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  6  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END

     RDKit          3D

 63 68  0  0  0  0  0  0  0  0999 V2000
    3.5906    4.0073   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    2.6176   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.2593   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    1.8044   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    2.2371   -1.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.3710   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.7464   -2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.0831   -0.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3023    0.0869    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    0.4352    0.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0488    1.6785   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.3233    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.7730    2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    0.5551    4.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.0972    4.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.5415    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.3281    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -0.6504    0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -1.0173   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.5935    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.5989   -1.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5852   -1.6745   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    0.6128   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.0943   -1.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -0.5830   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7647   -0.3755   -0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.4293   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -0.0429   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.3140    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -1.7943    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -3.1099    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -3.9539    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.4649    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -2.1571    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -1.6598   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.5083   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    4.6425   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    4.4286   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    4.0046   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    1.4596   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    1.9062    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    3.1281   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    3.2085   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.7201   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.8895    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.9131    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    2.3276    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.2863    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.9162    5.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.2627    5.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.0506    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -2.5286   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.2852   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -2.0158   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    1.3840   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    0.3466   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    1.0341   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -0.3833   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -1.5580   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -1.1278    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -3.5072    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -4.9972    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -4.1210    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27  4  1  0
 34 29  1  0
 25 10  1  0
 35 26  1  0
 17 12  1  0
 25 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  6
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END


  Mrv1652306242104193D          

 63 68  0  0  0  0            999 V2000
    3.5906    4.0073   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    2.6176   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.2593   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    1.8044   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    2.2371   -1.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.3710   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.7464   -2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.0831   -0.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3023    0.0869    0.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7502    0.4352    0.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0488    1.6785   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.3233    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.7730    2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    0.5551    4.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.0972    4.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.5415    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.3281    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -0.6504    0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -1.0173   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.5935    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.5989   -1.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5852   -1.6745   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    0.6128   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.0943   -1.5721 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5959   -0.5830   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7647   -0.3755   -0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.4293   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -0.0429   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.3140    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -1.7943    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -3.1099    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -3.9539    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.4649    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -2.1571    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -1.6598   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.5083   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    4.6425   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    4.4286   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    4.0046   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    1.4596   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    1.9062    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    3.1281   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    3.2085   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.7201   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.8895    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.9131    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    2.3276    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.2863    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.9162    5.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.2627    5.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.0506    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -2.5286   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.2852   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -2.0158   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    1.3840   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    0.3466   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    1.0341   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -0.3833   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -1.5580   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -1.1278    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -3.5072    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -4.9972    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -4.1210    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27  4  1  0  0  0  0
 34 29  1  0  0  0  0
 25 10  1  0  0  0  0
 35 26  1  0  0  0  0
 17 12  1  0  0  0  0
 25 18  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  5 43  1  0  0  0  0
  8 44  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 11 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  6  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C2=C([H])C([H])=C([H])C([H])=C2N2C(=O)C(N([H])[C@@]12[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])N2C(=O)C3=C([H])C([H])=C([H])C([H])=C3N=C2C(N([H])C1=O)=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,19,24,30,36H,13H2,1-4H3,(H,29,33)/t19-,24+,27-/m0/s1

> <INCHI_KEY>
LCHQPVCRYDVSTJ-MATUZCBOSA-N

> <FORMULA>
C27H27N5O4

> <MOLECULAR_WEIGHT>
485.544

> <EXACT_MASS>
485.206304369

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.938995593372695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-{[(9S,9aR)-9-hydroxy-2,2-dimethyl-3-oxo-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-9-yl]methyl}-1-(propan-2-ylidene)-1H,2H,3H,4H,6H-pyrazino[2,1-b]quinazoline-3,6-dione

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.6321510883333332

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999559352141173

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.122649229658231

> <JCHEM_PKA_STRONGEST_BASIC>
4.794197500958316

> <JCHEM_POLAR_SURFACE_AREA>
114.34

> <JCHEM_REFRACTIVITY>
134.5948

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(9S,9aR)-9-hydroxy-2,2-dimethyl-3-oxo-1H,9aH-imidazo[1,2-a]indol-9-yl]methyl}-1-(propan-2-ylidene)-2H,4H-pyrazino[2,1-b]quinazoline-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 68  0  0  0  0  0  0  0  0999 V2000
    3.5906    4.0073   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    2.6176   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.2593   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    1.8044   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    2.2371   -1.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.3710   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.7464   -2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.0831   -0.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3023    0.0869    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    0.4352    0.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0488    1.6785   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.3233    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.7730    2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    0.5551    4.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.0972    4.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.5415    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.3281    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -0.6504    0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -1.0173   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.5935    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.5989   -1.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5852   -1.6745   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    0.6128   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.0943   -1.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -0.5830   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7647   -0.3755   -0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.4293   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -0.0429   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.3140    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -1.7943    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -3.1099    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -3.9539    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.4649    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -2.1571    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -1.6598   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.5083   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    4.6425   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    4.4286   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    4.0046   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    1.4596   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    1.9062    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    3.1281   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    3.2085   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.7201   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.8895    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.9131    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    2.3276    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.2863    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.9162    5.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.2627    5.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.0506    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -2.5286   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.2852   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -2.0158   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    1.3840   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    0.3466   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    1.0341   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -0.3833   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -1.5580   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -1.1278    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -3.5072    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -4.9972    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -4.1210    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27  4  1  0
 34 29  1  0
 25 10  1  0
 35 26  1  0
 17 12  1  0
 25 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  6
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.591   4.007  -1.577  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.814   2.618  -1.054  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.149   2.259  -0.577  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.783   1.804  -1.059  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.503   2.237  -1.546  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.385   1.371  -1.564  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.650   1.746  -2.203  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.397   0.083  -0.881  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.302   0.087   0.447  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.750   0.435   0.435  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.049   1.679  -0.053  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.214   0.323   1.872  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.580   0.773   2.997  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.199   0.555   4.220  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.418  -0.097   4.288  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.032  -0.542   3.107  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.422  -0.328   1.891  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.790  -0.650   0.556  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.835  -1.017  -0.338  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.889  -1.593   0.002  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.444  -0.599  -1.694  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.585  -1.675  -2.724  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.321   0.613  -2.042  0.00  0.00           C+0
HETATM   24  N   UNK     0      -3.094  -0.094  -1.572  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.596  -0.583  -0.298  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.765  -0.376  -0.590  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.833   0.429  -0.587  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.050  -0.043  -0.226  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.264  -1.314   0.140  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.505  -1.794   0.507  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.702  -3.110   0.880  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.632  -3.954   0.883  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.377  -3.465   0.510  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.186  -2.157   0.141  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.938  -1.660  -0.231  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.006  -2.508  -0.202  0.00  0.00           O+0
HETATM   37  H   UNK     0       4.473   4.643  -1.368  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.735   4.429  -0.987  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.419   4.005  -2.653  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.577   1.460  -1.219  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.179   1.906   0.485  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.839   3.128  -0.720  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.378   3.208  -1.897  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.063  -0.720  -1.495  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.134  -0.890   0.936  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.208   0.913   1.040  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.363   2.328   0.597  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.621   1.286   2.941  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.692   0.916   5.128  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.894  -0.263   5.248  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.975  -1.051   3.116  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.140  -2.529  -2.282  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.223  -1.285  -3.548  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.644  -2.016  -3.164  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.147   1.384  -1.263  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.379   0.347  -2.108  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.909   1.034  -2.985  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.485  -0.383  -2.368  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.103  -1.558  -0.365  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.356  -1.128   0.506  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.666  -3.507   1.172  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.709  -4.997   1.163  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.520  -4.121   0.507  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   40   41   42                                             
CONECT    4    2    5   27                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   26   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   12   25                                             
CONECT   11   10   47                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14   16   50                                                  
CONECT   16   15   17   51                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21   52   53   54                                             
CONECT   23   21   55   56   57                                             
CONECT   24   21   25   58                                                  
CONECT   25   24   10   18   59                                             
CONECT   26    8   27   35                                                  
CONECT   27   26   28    4                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   60                                                  
CONECT   31   30   32   61                                                  
CONECT   32   31   33   62                                                  
CONECT   33   32   34   63                                                  
CONECT   34   33   35   29                                                  
CONECT   35   34   36   26                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

RDKit          3D

63 68  0  0  0  0  0  0  0  0999 V2000
    3.5906    4.0073   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    2.6176   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.2593   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    1.8044   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    2.2371   -1.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.3710   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.7464   -2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.0831   -0.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3023    0.0869    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    0.4352    0.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0488    1.6785   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.3233    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.7730    2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    0.5551    4.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -0.0972    4.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.5415    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.3281    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -0.6504    0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -1.0173   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.5935    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.5989   -1.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5852   -1.6745   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    0.6128   -2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -0.0943   -1.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -0.5830   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7647   -0.3755   -0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.4293   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -0.0429   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.3140    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -1.7943    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -3.1099    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -3.9539    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.4649    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -2.1571    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -1.6598   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.5083   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    4.6425   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    4.4286   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    4.0046   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    1.4596   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    1.9062    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    3.1281   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    3.2085   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.7201   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.8895    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    0.9131    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    2.3276    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.2863    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.9162    5.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.2627    5.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.0506    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -2.5286   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.2852   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -2.0158   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1468    1.3840   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3786    0.3466   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    1.0341   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -0.3833   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -1.5580   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -1.1278    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -3.5072    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -4.9972    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -4.1210    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27  4  1  0
 34 29  1  0
 25 10  1  0
 35 26  1  0
 17 12  1  0
 25 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  6
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₂₇N₅O₄

Average Mass

485.5440 Da

Monoisotopic Mass

485.20630 Da

IUPAC Name

(4S)-4-{[(9S,9aR)-9-hydroxy-2,2-dimethyl-3-oxo-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-9-yl]methyl}-1-(propan-2-ylidene)-1H,2H,3H,4H,6H-pyrazino[2,1-b]quinazoline-3,6-dione

Traditional Name

(4S)-4-{[(9S,9aR)-9-hydroxy-2,2-dimethyl-3-oxo-1H,9aH-imidazo[1,2-a]indol-9-yl]methyl}-1-(propan-2-ylidene)-2H,4H-pyrazino[2,1-b]quinazoline-3,6-dione

CAS Registry Number

Not Available

SMILES

CC(C)=C1NC(=O)[C@H](C[C@@]2(O)[C@@H]3NC(C)(C)C(=O)N3C3=CC=CC=C23)N2C(=O)C3=CC=CC=C3N=C12

InChI Identifier

InChI=1S/C27H27N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,19,24,30,36H,13H2,1-4H3,(H,29,33)/t19-,24+,27-/m0/s1

InChI Key

LCHQPVCRYDVSTJ-MATUZCBOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scedosporium	NPAtlas	28837349
Scedosporium apiospermum	LOTUS Database	35616633

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	1.32	ALOGPS
logP	1.63	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.34 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.59 m³·mol⁻¹	ChemAxon
Polarizability	51.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA023862

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62285729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Scequinadoline F (NP0016923)

MOL for NP0016923 (Scequinadoline F)

3D MOL for NP0016923 (Scequinadoline F)

3D SDF for NP0016923 (Scequinadoline F)

3D-SDF for NP0016923 (Scequinadoline F)

PDB for NP0016923 (Scequinadoline F)

3D PDB for NP0016923 (Scequinadoline F)

SMILES for NP0016923 (Scequinadoline F)

INCHI for NP0016923 (Scequinadoline F)

Structure for NP0016923 (Scequinadoline F)

3D Structure for NP0016923 (Scequinadoline F)