NP-MRD: Showing NP-Card for Stephensiolide D (NP0017984)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 02:36:45 UTC

Updated at

2021-07-15 17:26:59 UTC

NP-MRD ID

NP0017984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stephensiolide D

Provided By

NPAtlas

Description

Stephensiolide D is found in Serratia sp. Based on a literature review very few articles have been published on Stephensiolide D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107383D          

100100  0  0  0  0            999 V2000
   11.4882   -0.6424   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5691   -1.8098   -0.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2272   -1.6258   -1.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4774   -0.4400   -0.8563 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2094   -0.5453    0.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4500    0.6415    1.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985    0.7760    0.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3605    1.9510    1.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0157    2.2015    0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0372    1.1090    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    0.0262    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.2264    0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.1212    0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0521   -0.1378   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.8209   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.3558   -1.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -2.5685   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100   -3.6734   -1.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7304   -3.9374   -2.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8580    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -3.6124    1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -2.4355    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -2.6766   -1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9183   -3.7865   -0.7535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6409   -3.9573   -1.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.4327   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -0.8507   -2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.8281   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740   -0.4760    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6172   -0.6078    0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9676   -2.0403    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600    0.3111   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    0.9321    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728    1.3653    1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    1.7706    0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    1.6772    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6399    3.0184   -0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1607    3.6272   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    3.9133    1.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1477    4.2966    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.8747    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.7191    2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.4715    1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.4638    1.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1503    1.8033    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -0.5980   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0403    0.3172   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3555   -0.8160   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -2.0275    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906   -2.6972   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -2.5453   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627   -1.5966   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.4584   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    0.5189   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -1.4430    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465   -0.7095    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    1.5359    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117    0.4943    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    0.9999   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.1745    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    2.8556    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.9434    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    3.1733    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    2.3230   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    2.1232   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -0.7416    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.4174   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -2.3666    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -3.3079   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -4.5938   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -3.2072   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -1.8732    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -3.1133   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -3.6099    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -4.7564   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -4.4046   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   -0.6096   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -1.1031    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594   -0.3364    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922   -2.1445    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -2.2696   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5885   -2.7168    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823    0.8364   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476   -0.2472   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    1.0701   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.6832   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.1222   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    2.8629   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    2.8568   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    4.3268   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    4.2475   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    3.4872    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    4.8809    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    3.4605    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    4.7933    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    5.0461    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.2625    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.6421    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9875    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.7393    2.7876 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 13  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  1  0  0  0
 16 67  1  0  0  0  0
 17 68  1  1  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 19 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  6  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  1  0  0  0
 30 79  1  1  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  6  0  0  0
 37 88  1  6  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 44 97  1  1  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 45100  1  0  0  0  0
M  END

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   11.4882   -0.6424   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5691   -1.8098   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2272   -1.6258   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774   -0.4400   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094   -0.5453    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.6415    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.7760    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605    1.9510    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    2.2015    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.1090    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    0.0262    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.2264    0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.1212    0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0521   -0.1378   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.8209   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.3558   -1.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -2.5685   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100   -3.6734   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -3.9374   -2.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8580    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -3.6124    1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -2.4355    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -2.6766   -1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9183   -3.7865   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -3.9573   -1.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.4327   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -0.8507   -2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.8281   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740   -0.4760    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6172   -0.6078    0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9676   -2.0403    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600    0.3111   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    0.9321    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728    1.3653    1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    1.7706    0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    1.6772    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6399    3.0184   -0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1607    3.6272   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    3.9133    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    4.2966    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.8747    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.7191    2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.4715    1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.4638    1.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1503    1.8033    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -0.5980   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0403    0.3172   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3555   -0.8160   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -2.0275    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906   -2.6972   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -2.5453   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627   -1.5966   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.4584   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    0.5189   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -1.4430    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465   -0.7095    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    1.5359    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117    0.4943    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    0.9999   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.1745    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    2.8556    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.9434    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    3.1733    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    2.3230   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    2.1232   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -0.7416    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.4174   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -2.3666    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -3.3079   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -4.5938   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -3.2072   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -1.8732    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -3.1133   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -3.6099    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -4.7564   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -4.4046   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   -0.6096   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -1.1031    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594   -0.3364    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922   -2.1445    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -2.2696   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5885   -2.7168    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823    0.8364   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476   -0.2472   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    1.0701   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.6832   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.1222   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    2.8629   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    2.8568   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    4.3268   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    4.2475   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    3.4872    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    4.8809    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    3.4605    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    4.7933    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    5.0461    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.2625    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.6421    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9875    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.7393    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 13  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 12 65  1  0
 13 66  1  1
 16 67  1  0
 17 68  1  1
 18 69  1  0
 18 70  1  0
 19 71  1  0
 22 72  1  0
 23 73  1  6
 24 74  1  0
 24 75  1  0
 25 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  1
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  6
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 44 97  1  1
 45 98  1  0
 45 99  1  0
 45100  1  0
M  END


  Mrv1652307042107383D          

100100  0  0  0  0            999 V2000
   11.4882   -0.6424   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5691   -1.8098   -0.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2272   -1.6258   -1.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4774   -0.4400   -0.8563 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2094   -0.5453    0.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4500    0.6415    1.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985    0.7760    0.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3605    1.9510    1.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0157    2.2015    0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0372    1.1090    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    0.0262    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.2264    0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.1212    0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0521   -0.1378   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.8209   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.3558   -1.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -2.5685   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100   -3.6734   -1.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7304   -3.9374   -2.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8580    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -3.6124    1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -2.4355    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -2.6766   -1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9183   -3.7865   -0.7535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6409   -3.9573   -1.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.4327   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -0.8507   -2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.8281   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740   -0.4760    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6172   -0.6078    0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9676   -2.0403    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600    0.3111   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    0.9321    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728    1.3653    1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    1.7706    0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    1.6772    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6399    3.0184   -0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1607    3.6272   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    3.9133    1.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1477    4.2966    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.8747    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.7191    2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.4715    1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.4638    1.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1503    1.8033    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -0.5980   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0403    0.3172   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3555   -0.8160   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -2.0275    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906   -2.6972   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -2.5453   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627   -1.5966   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.4584   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    0.5189   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -1.4430    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465   -0.7095    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    1.5359    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117    0.4943    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    0.9999   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.1745    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    2.8556    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.9434    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    3.1733    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    2.3230   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    2.1232   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -0.7416    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.4174   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -2.3666    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -3.3079   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -4.5938   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -3.2072   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -1.8732    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -3.1133   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -3.6099    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -4.7564   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -4.4046   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   -0.6096   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -1.1031    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594   -0.3364    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922   -2.1445    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -2.2696   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5885   -2.7168    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823    0.8364   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476   -0.2472   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    1.0701   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.6832   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.1222   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    2.8629   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    2.8568   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    4.3268   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    4.2475   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    3.4872    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    4.8809    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    3.4605    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    4.7933    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    5.0461    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.2625    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.6421    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9875    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.7393    2.7876 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 13  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  1  0  0  0
 16 67  1  0  0  0  0
 17 68  1  1  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 19 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  6  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  1  0  0  0
 30 79  1  1  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  6  0  0  0
 37 88  1  6  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 44 97  1  1  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 45100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H55N5O9/c1-7-9-10-11-12-13-14-15-23(39)34-26-20(6)45-31(44)25(19(5)8-2)36-29(42)24(18(3)4)35-28(41)22(17-38)32-27(40)21(16-37)33-30(26)43/h18-22,24-26,37-38H,7-17H2,1-6H3,(H,32,40)(H,33,43)(H,34,39)(H,35,41)(H,36,42)/t19-,20+,21+,22-,24+,25-,26-/m0/s1

> <INCHI_KEY>
ZYMPQDJNXLRYDT-VUFXYZLVSA-N

> <FORMULA>
C31H55N5O9

> <MOLECULAR_WEIGHT>
641.807

> <EXACT_MASS>
641.399978371

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.51504929643929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]decanamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.0664511579999991

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.745113045017154

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.261729754580852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.84440013550636

> <JCHEM_POLAR_SURFACE_AREA>
212.26

> <JCHEM_REFRACTIVITY>
164.1145

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-6-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]decanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   11.4882   -0.6424   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5691   -1.8098   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2272   -1.6258   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774   -0.4400   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094   -0.5453    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.6415    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.7760    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605    1.9510    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    2.2015    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.1090    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    0.0262    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.2264    0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.1212    0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0521   -0.1378   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.8209   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.3558   -1.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -2.5685   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100   -3.6734   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -3.9374   -2.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8580    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -3.6124    1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -2.4355    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -2.6766   -1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9183   -3.7865   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -3.9573   -1.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.4327   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -0.8507   -2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.8281   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740   -0.4760    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6172   -0.6078    0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9676   -2.0403    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600    0.3111   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    0.9321    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728    1.3653    1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    1.7706    0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    1.6772    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6399    3.0184   -0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1607    3.6272   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    3.9133    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    4.2966    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.8747    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.7191    2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.4715    1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.4638    1.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1503    1.8033    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -0.5980   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0403    0.3172   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3555   -0.8160   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -2.0275    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906   -2.6972   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -2.5453   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627   -1.5966   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.4584   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    0.5189   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -1.4430    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465   -0.7095    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    1.5359    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117    0.4943    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    0.9999   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.1745    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    2.8556    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.9434    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    3.1733    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    2.3230   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    2.1232   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -0.7416    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.4174   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -2.3666    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -3.3079   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -4.5938   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -3.2072   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -1.8732    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -3.1133   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -3.6099    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -4.7564   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -4.4046   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   -0.6096   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -1.1031    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594   -0.3364    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922   -2.1445    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -2.2696   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5885   -2.7168    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823    0.8364   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476   -0.2472   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    1.0701   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.6832   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.1222   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    2.8629   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    2.8568   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    4.3268   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    4.2475   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    3.4872    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    4.8809    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    3.4605    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    4.7933    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    5.0461    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.2625    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.6421    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9875    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.7393    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 13  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 12 65  1  0
 13 66  1  1
 16 67  1  0
 17 68  1  1
 18 69  1  0
 18 70  1  0
 19 71  1  0
 22 72  1  0
 23 73  1  6
 24 74  1  0
 24 75  1  0
 25 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  1
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  6
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 44 97  1  1
 45 98  1  0
 45 99  1  0
 45100  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      11.488  -0.642  -0.875  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.569  -1.810  -0.700  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.227  -1.626  -1.373  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.477  -0.440  -0.856  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.209  -0.545   0.616  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.450   0.642   1.157  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.098   0.776   0.480  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.361   1.951   1.034  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.016   2.201   0.467  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.037   1.109   0.656  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.377   0.026   1.211  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.687   1.226   0.228  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.779   0.121   0.438  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.052  -0.138  -0.827  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.014   0.821  -1.637  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.577  -1.356  -1.157  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.540  -2.568  -0.369  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.010  -3.673  -1.213  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.730  -3.937  -2.355  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.756  -2.858   0.380  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.575  -3.612   1.415  0.00  0.00           O+0
HETATM   22  N   UNK     0      -3.074  -2.436   0.135  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.888  -2.677  -1.034  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.918  -3.787  -0.754  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.641  -3.957  -1.906  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.511  -1.433  -1.501  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.858  -0.851  -2.462  0.00  0.00           O+0
HETATM   28  N   UNK     0      -5.704  -0.828  -1.029  0.00  0.00           N+0
HETATM   29  C   UNK     0      -6.074  -0.476   0.287  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.617  -0.608   0.356  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.968  -2.040   0.037  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.160   0.311  -0.713  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.717   0.932   0.684  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.473   1.365   1.633  0.00  0.00           O+0
HETATM   35  N   UNK     0      -4.741   1.771   0.188  0.00  0.00           N+0
HETATM   36  C   UNK     0      -3.319   1.677   0.136  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.640   3.018  -0.003  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.161   3.627  -1.287  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.765   3.913   1.176  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.148   4.297   1.575  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.707   0.875   1.251  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.511   0.719   2.202  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.456   0.472   1.056  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.211   0.464   1.579  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.150   1.803   2.190  0.00  0.00           C+0
HETATM   46  H   UNK     0      11.906  -0.598  -1.907  0.00  0.00           H+0
HETATM   47  H   UNK     0      11.040   0.317  -0.549  0.00  0.00           H+0
HETATM   48  H   UNK     0      12.355  -0.816  -0.193  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.465  -2.027   0.375  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.091  -2.697  -1.140  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.633  -2.545  -1.165  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.363  -1.597  -2.470  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.474  -0.458  -1.375  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.946   0.519  -1.090  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.572  -1.443   0.859  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.146  -0.710   1.193  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.077   1.536   1.005  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.312   0.494   2.244  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.283   1.000  -0.610  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.548  -0.175   0.580  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.994   2.856   0.789  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.354   1.943   2.157  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.652   3.173   0.841  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.131   2.323  -0.642  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.409   2.123  -0.226  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.404  -0.742   0.770  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.124  -1.417  -2.038  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.274  -2.367   0.403  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.015  -3.308  -1.583  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.247  -4.594  -0.638  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.645  -3.207  -3.005  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.541  -1.873   0.904  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.292  -3.113  -1.871  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.482  -3.610   0.163  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.359  -4.756  -0.596  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.502  -4.405  -1.816  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.409  -0.610  -1.807  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.723  -1.103   1.107  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.959  -0.336   1.378  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.092  -2.144   0.031  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.567  -2.270  -0.972  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.588  -2.717   0.823  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.082   0.836  -0.351  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.448  -0.247  -1.628  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.414   1.070  -1.031  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.112   2.683  -0.251  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.050   1.122  -0.809  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.549   2.863  -0.178  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.416   2.857  -2.038  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.005   4.327  -1.097  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.349   4.247  -1.714  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.275   3.487   2.084  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.209   4.881   0.995  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.752   3.461   1.978  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.743   4.793   0.796  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.124   5.046   2.424  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.017  -0.263   2.406  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.130   2.642   1.500  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.642   1.988   2.964  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.088   1.739   2.788  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   59   60                                             
CONECT    8    7    9   61   62                                             
CONECT    9    8   10   63   64                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   65                                                  
CONECT   13   12   14   44   66                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   67                                                  
CONECT   17   16   18   20   68                                             
CONECT   18   17   19   69   70                                             
CONECT   19   18   71                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   72                                                  
CONECT   23   22   24   26   73                                             
CONECT   24   23   25   74   75                                             
CONECT   25   24   76                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   77                                                  
CONECT   29   28   30   33   78                                             
CONECT   30   29   31   32   79                                             
CONECT   31   30   80   81   82                                             
CONECT   32   30   83   84   85                                             
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   86                                                  
CONECT   36   35   37   41   87                                             
CONECT   37   36   38   39   88                                             
CONECT   38   37   89   90   91                                             
CONECT   39   37   40   92   93                                             
CONECT   40   39   94   95   96                                             
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   13   97                                             
CONECT   45   44   98   99  100                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  200    0
END

RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   11.4882   -0.6424   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5691   -1.8098   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2272   -1.6258   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774   -0.4400   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094   -0.5453    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.6415    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.7760    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605    1.9510    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    2.2015    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.1090    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    0.0262    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.2264    0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.1212    0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0521   -0.1378   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.8209   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.3558   -1.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -2.5685   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0100   -3.6734   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -3.9374   -2.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.8580    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -3.6124    1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -2.4355    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -2.6766   -1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9183   -3.7865   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -3.9573   -1.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.4327   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -0.8507   -2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.8281   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740   -0.4760    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6172   -0.6078    0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9676   -2.0403    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600    0.3111   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    0.9321    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728    1.3653    1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    1.7706    0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    1.6772    0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6399    3.0184   -0.0026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1607    3.6272   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    3.9133    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    4.2966    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.8747    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.7191    2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.4715    1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.4638    1.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1503    1.8033    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -0.5980   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0403    0.3172   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3555   -0.8160   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650   -2.0275    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906   -2.6972   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -2.5453   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627   -1.5966   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.4584   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    0.5189   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -1.4430    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465   -0.7095    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    1.5359    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117    0.4943    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    0.9999   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.1745    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    2.8556    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.9434    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    3.1733    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    2.3230   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    2.1232   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -0.7416    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.4174   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -2.3666    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -3.3079   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -4.5938   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -3.2072   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -1.8732    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -3.1133   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -3.6099    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -4.7564   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -4.4046   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   -0.6096   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -1.1031    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594   -0.3364    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922   -2.1445    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -2.2696   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5885   -2.7168    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823    0.8364   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4476   -0.2472   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    1.0701   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.6832   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.1222   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    2.8629   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    2.8568   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    4.3268   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    4.2475   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    3.4872    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    4.8809    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    3.4605    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    4.7933    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    5.0461    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.2625    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.6421    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.9875    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.7393    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 13  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 12 65  1  0
 13 66  1  1
 16 67  1  0
 17 68  1  1
 18 69  1  0
 18 70  1  0
 19 71  1  0
 22 72  1  0
 23 73  1  6
 24 74  1  0
 24 75  1  0
 25 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  1
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  6
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 44 97  1  1
 45 98  1  0
 45 99  1  0
 45100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₅₅N₅O₉

Average Mass

641.8070 Da

Monoisotopic Mass

641.39998 Da

IUPAC Name

N-[(3S,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]decanamide

Traditional Name

N-[(3S,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-6-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]decanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)N[C@H]1[C@@H](C)OC(=O)C(NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O)C(C)C)[C@@H](C)CC

InChI Identifier

InChI=1S/C31H55N5O9/c1-7-9-10-11-12-13-14-15-23(39)34-26-20(6)45-31(44)25(19(5)8-2)36-29(42)24(18(3)4)35-28(41)22(17-38)32-27(40)21(16-37)33-30(26)43/h18-22,24-26,37-38H,7-17H2,1-6H3,(H,32,40)(H,33,43)(H,34,39)(H,35,41)(H,36,42)/t19-,20+,21+,22-,24+,25?,26-/m0/s1

InChI Key

ZYMPQDJNXLRYDT-VUFXYZLVSA-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
Serratia sp.	NPAtlas	29700993

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	1.75	ALOGPS
logP	1.07	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	164.11 m³·mol⁻¹	ChemAxon
Polarizability	69.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024445

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Stephensiolide D (NP0017984)

MOL for NP0017984 (Stephensiolide D)

3D MOL for NP0017984 (Stephensiolide D)

3D SDF for NP0017984 (Stephensiolide D)

3D-SDF for NP0017984 (Stephensiolide D)

PDB for NP0017984 (Stephensiolide D)

3D PDB for NP0017984 (Stephensiolide D)

SMILES for NP0017984 (Stephensiolide D)

INCHI for NP0017984 (Stephensiolide D)

Structure for NP0017984 (Stephensiolide D)

3D Structure for NP0017984 (Stephensiolide D)