NP-MRD: Showing NP-Card for 13-methyl-thuggacin A (NP0007066)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 03:57:36 UTC

Updated at

2021-07-15 16:56:33 UTC

NP-MRD ID

NP0007066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-methyl-thuggacin A

Provided By

NPAtlas

Description

(2Z,8Z,10Z)-3-hexyl-12,14-dihydroxy-9,15-dimethyl-6-[(5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]Nonadeca-1(18),2,8,10,16(19)-pentaen-4-one belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 13-methyl-thuggacin A is found in Sorangium cellulosum. It was first documented in 2007 (PMID: 17506044). Based on a literature review very few articles have been published on (2Z,8Z,10Z)-3-hexyl-12,14-dihydroxy-9,15-dimethyl-6-[(5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]Nonadeca-1(18),2,8,10,16(19)-pentaen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

100101  0  0  0  0            999 V2000
   10.1868    0.8385    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.8459    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    1.1023    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    1.6527    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.4142    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    0.8413   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -0.0325   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9999   -0.7271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0390    0.9338   -2.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -0.1102   -0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9229   -0.0564    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -0.6095   -0.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2572   -1.1482   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.2806   -0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9374    1.1160   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -0.5296    0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2010   -1.9261   -0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6363   -2.7447    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -4.0074    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -4.4646    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -4.9051   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -4.8889   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -4.5464   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770   -5.5573   -2.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -4.5228    0.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8770   -3.2595    0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9944   -3.1447    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -3.0348   -0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3186   -3.4826    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -1.5561   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150   -0.7388   -0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.5317   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    0.9229   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.5234   -0.4487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    1.4474   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.8656   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    3.1690   -1.3415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7355    3.8964   -2.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0457    4.3251   -1.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8138    5.2921   -0.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2064    5.6240   -0.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1914    6.5889    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    1.2442    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.0430    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.0478    0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.0231    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7516   -0.1511    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405    1.6131    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.4253   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    2.0950    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016    2.3600    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    0.6865    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    2.0369    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    0.5723   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -0.6834   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -0.7001   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.9950   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.0218   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -1.0338   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    0.9717    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -0.3091    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.7860    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -1.5167    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -0.5472   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.9619    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.8131   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.7807    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.3733   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -1.8742   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -2.2520    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.6864    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -4.7986    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -5.3714    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -5.6545    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -5.1616   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.6592   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -5.2621   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -5.3257    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -4.8277    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -2.3718    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -4.0049    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -3.4950   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2365   -2.9042    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -4.5725    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538   -3.2265    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046    1.9026   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    1.8446   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    2.9350   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    3.8258   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    4.8758   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    3.4481   -3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    3.5365   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    4.9526   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    4.7438    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    6.2060   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    4.6807    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014    6.0514   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683    7.1555    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    7.2803    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    6.0819    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 16  1  0  0  0  0
 34 30  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
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  1  0  0  0
  9 58  1  0  0  0  0
 10 59  1  6  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  1  0  0  0
 13 64  1  0  0  0  0
 14 65  1  1  0  0  0
 15 66  1  0  0  0  0
 16 67  1  1  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 18 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 76  1  6  0  0  0
 24 77  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 80  1  6  0  0  0
 27 81  1  0  0  0  0
 28 82  1  6  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 33 86  1  0  0  0  0
 35 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 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
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
 42100  1  0  0  0  0
M  END

     RDKit          3D

100101  0  0  0  0  0  0  0  0999 V2000
   10.1868    0.8385    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.8459    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    1.1023    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    1.6527    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.4142    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    0.8413   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -0.0325   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9999   -0.7271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0390    0.9338   -2.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -0.1102   -0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9229   -0.0564    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -0.6095   -0.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2572   -1.1482   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.2806   -0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9374    1.1160   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -0.5296    0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2010   -1.9261   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -2.7447    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -4.0074    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -4.4646    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -4.9051   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -4.8889   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -4.5464   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770   -5.5573   -2.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -4.5228    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -3.2595    0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9944   -3.1447    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -3.0348   -0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3186   -3.4826    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -1.5561   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150   -0.7388   -0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.5317   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    0.9229   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.5234   -0.4487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    1.4474   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.8656   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    3.1690   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    3.8964   -2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    4.3251   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    5.2921   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    5.6240   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914    6.5889    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    1.2442    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.0430    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.0478    0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.0231    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7516   -0.1511    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405    1.6131    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.4253   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    2.0950    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016    2.3600    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    0.6865    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    2.0369    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    0.5723   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -0.6834   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -0.7001   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.9950   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.0218   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -1.0338   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    0.9717    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -0.3091    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.7860    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -1.5167    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -0.5472   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.9619    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.8131   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.7807    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.3733   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -1.8742   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -2.2520    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.6864    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -4.7986    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -5.3714    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -5.6545    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -5.1616   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.6592   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -5.2621   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -5.3257    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -4.8277    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -2.3718    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -4.0049    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -3.4950   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2365   -2.9042    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -4.5725    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538   -3.2265    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046    1.9026   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    1.8446   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    2.9350   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    3.8258   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    4.8758   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    3.4481   -3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    3.5365   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    4.9526   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    4.7438    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    6.2060   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    4.6807    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014    6.0514   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683    7.1555    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    7.2803    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    6.0819    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 36 43  1  0
 43 44  2  0
 43 45  1  0
 45 16  1  0
 34 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  1
  9 58  1  0
 10 59  1  6
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  1
 13 64  1  0
 14 65  1  1
 15 66  1  0
 16 67  1  1
 17 68  1  0
 17 69  1  0
 18 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  6
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  6
 27 81  1  0
 28 82  1  6
 29 83  1  0
 29 84  1  0
 29 85  1  0
 33 86  1  0
 35 87  1  0
 37 88  1  0
 37 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
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
M  END


  Mrv1652307012119083D          

100101  0  0  0  0            999 V2000
   10.1868    0.8385    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.8459    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    1.1023    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    1.6527    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.4142    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    0.8413   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -0.0325   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9999   -0.7271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0390    0.9338   -2.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -0.1102   -0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9229   -0.0564    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -0.6095   -0.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2572   -1.1482   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.2806   -0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9374    1.1160   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -0.5296    0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2010   -1.9261   -0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6363   -2.7447    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -4.0074    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -4.4646    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -4.9051   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -4.8889   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -4.5464   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770   -5.5573   -2.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -4.5228    0.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8770   -3.2595    0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9944   -3.1447    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -3.0348   -0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3186   -3.4826    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -1.5561   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150   -0.7388   -0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.5317   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    0.9229   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.5234   -0.4487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    1.4474   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.8656   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    3.1690   -1.3415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7355    3.8964   -2.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0457    4.3251   -1.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8138    5.2921   -0.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2064    5.6240   -0.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1914    6.5889    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    1.2442    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.0430    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.0478    0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.0231    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7516   -0.1511    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405    1.6131    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.4253   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    2.0950    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016    2.3600    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    0.6865    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    2.0369    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    0.5723   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -0.6834   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -0.7001   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.9950   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.0218   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -1.0338   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    0.9717    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -0.3091    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.7860    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -1.5167    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -0.5472   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.9619    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.8131   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.7807    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.3733   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -1.8742   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -2.2520    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.6864    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -4.7986    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -5.3714    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -5.6545    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -5.1616   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.6592   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -5.2621   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -5.3257    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -4.8277    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -2.3718    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -4.0049    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -3.4950   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2365   -2.9042    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -4.5725    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538   -3.2265    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046    1.9026   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    1.8446   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    2.9350   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    3.8258   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    4.8758   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    3.4481   -3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    3.5365   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    4.9526   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    4.7438    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    6.2060   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    4.6807    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014    6.0514   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683    7.1555    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    7.2803    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    6.0819    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 16  1  0  0  0  0
 34 30  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
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  1  0  0  0
  9 58  1  0  0  0  0
 10 59  1  6  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  1  0  0  0
 13 64  1  0  0  0  0
 14 65  1  1  0  0  0
 15 66  1  0  0  0  0
 16 67  1  1  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 18 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 76  1  6  0  0  0
 24 77  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 80  1  6  0  0  0
 27 81  1  0  0  0  0
 28 82  1  6  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 33 86  1  0  0  0  0
 35 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 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
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
 42100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=C(/[H])\C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])OC(=O)\C(=C([H])/C2=C([H])SC(=N2)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/C(=C([H])\C1([H])[H])/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H55NO7S/c1-8-10-11-12-13-27-19-28-21-45-35(37-28)25(6)30(39)20-29(38)16-14-23(4)15-17-31(44-36(27)43)34(42)33(41)26(7)32(40)24(5)18-22(3)9-2/h9,14-16,18-19,21,25-26,29-34,38-42H,8,10-13,17,20H2,1-7H3/b16-14-,22-9+,23-15-,24-18+,27-19-/t25-,26-,29-,30+,31+,32-,33+,34+/m1/s1

> <INCHI_KEY>
DCJUWXLPEQBGGN-MSVCNYJOSA-N

> <FORMULA>
C36H55NO7S

> <MOLECULAR_WEIGHT>
645.9

> <EXACT_MASS>
645.369924289

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.53114394369011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,8Z,10Z,12S,14S,15R)-3-hexyl-12,14-dihydroxy-9,15-dimethyl-6-[(1R,2S,3R,4S,5E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.8561663753333315

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.957687576822014

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.035197886502019

> <JCHEM_PKA_STRONGEST_BASIC>
2.2500679246899593

> <JCHEM_POLAR_SURFACE_AREA>
140.34

> <JCHEM_REFRACTIVITY>
184.13080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,8Z,10Z,12S,14S,15R)-3-hexyl-12,14-dihydroxy-9,15-dimethyl-6-[(1R,2S,3R,4S,5E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100101  0  0  0  0  0  0  0  0999 V2000
   10.1868    0.8385    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.8459    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    1.1023    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    1.6527    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.4142    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    0.8413   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -0.0325   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9999   -0.7271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0390    0.9338   -2.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -0.1102   -0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9229   -0.0564    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -0.6095   -0.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2572   -1.1482   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.2806   -0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9374    1.1160   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -0.5296    0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2010   -1.9261   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -2.7447    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -4.0074    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -4.4646    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -4.9051   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -4.8889   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -4.5464   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770   -5.5573   -2.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -4.5228    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -3.2595    0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9944   -3.1447    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -3.0348   -0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3186   -3.4826    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -1.5561   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150   -0.7388   -0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.5317   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    0.9229   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.5234   -0.4487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    1.4474   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.8656   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    3.1690   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    3.8964   -2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    4.3251   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    5.2921   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    5.6240   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914    6.5889    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    1.2442    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.0430    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.0478    0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.0231    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7516   -0.1511    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405    1.6131    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.4253   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    2.0950    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016    2.3600    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    0.6865    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    2.0369    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    0.5723   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -0.6834   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -0.7001   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.9950   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.0218   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -1.0338   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    0.9717    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -0.3091    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.7860    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -1.5167    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -0.5472   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.9619    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.8131   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.7807    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.3733   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -1.8742   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -2.2520    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.6864    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -4.7986    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -5.3714    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -5.6545    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -5.1616   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.6592   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -5.2621   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -5.3257    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -4.8277    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -2.3718    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -4.0049    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -3.4950   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2365   -2.9042    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -4.5725    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538   -3.2265    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046    1.9026   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    1.8446   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    2.9350   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    3.8258   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    4.8758   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    3.4481   -3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    3.5365   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    4.9526   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    4.7438    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    6.2060   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    4.6807    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014    6.0514   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683    7.1555    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    7.2803    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    6.0819    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 36 43  1  0
 43 44  2  0
 43 45  1  0
 45 16  1  0
 34 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  1
  9 58  1  0
 10 59  1  6
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  1
 13 64  1  0
 14 65  1  1
 15 66  1  0
 16 67  1  1
 17 68  1  0
 17 69  1  0
 18 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  6
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  6
 27 81  1  0
 28 82  1  6
 29 83  1  0
 29 84  1  0
 29 85  1  0
 33 86  1  0
 35 87  1  0
 37 88  1  0
 37 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
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.187   0.839   1.365  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.019   0.846   0.526  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.855   1.102   0.494  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.924   1.653   2.258  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.452   1.414   0.460  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.737   0.841  -0.557  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.522  -0.033  -1.467  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.277   1.000  -0.727  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.039   0.934  -2.102  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.621  -0.110  -0.002  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.923  -0.056   1.497  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.308  -0.610  -0.334  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.257  -1.148  -1.633  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.087   0.281  -0.152  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.937   1.116  -1.234  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.054  -0.530   0.272  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.201  -1.926  -0.255  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.636  -2.745   0.921  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.317  -4.007   1.102  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.129  -4.465   2.508  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.157  -4.905  -0.015  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.901  -4.889  -1.092  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.332  -4.546  -1.140  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.877  -5.557  -2.005  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.138  -4.523   0.059  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.877  -3.260   0.389  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.994  -3.145   1.766  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.169  -3.035  -0.245  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.319  -3.483   0.628  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.348  -1.556  -0.500  0.00  0.00           C+0
HETATM   31  N   UNK     0      -4.415  -0.739  -0.842  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.599   0.532  -1.067  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.966   0.923  -0.889  0.00  0.00           C+0
HETATM   34  S   UNK     0      -6.736  -0.523  -0.449  0.00  0.00           S+0
HETATM   35  C   UNK     0      -3.536   1.447  -1.514  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.469   1.866  -0.856  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.835   3.169  -1.341  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.736   3.896  -2.305  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.046   4.325  -1.708  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.814   5.292  -0.532  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.206   5.624  -0.034  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.191   6.589   1.112  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.880   1.244   0.319  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.959   2.043   1.394  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.294   0.048   0.481  0.00  0.00           O+0
HETATM   46  H   UNK     0      10.071   1.023   2.429  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.752  -0.151   1.315  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.941   1.613   1.009  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.319   0.425  -0.596  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.977   2.095   2.283  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.702   2.360   2.110  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.117   0.687   2.585  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.884   2.037   1.070  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.198   0.572  -2.134  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.918  -0.683  -2.092  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.215  -0.700  -0.874  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.942   1.995  -0.350  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.083   0.022  -2.477  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.327  -1.034  -0.294  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.733   0.972   1.882  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.970  -0.309   1.734  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.284  -0.786   2.060  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.153  -1.517   0.379  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.791  -0.547  -2.256  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.383   0.962   0.707  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.637   1.813  -1.346  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.263  -0.781   1.411  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.652  -2.373  -0.744  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.087  -1.874  -0.955  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.263  -2.252   1.653  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.391  -3.686   3.240  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.939  -4.799   2.588  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.723  -5.371   2.750  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.625  -5.654   0.021  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.365  -5.162  -2.024  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.386  -3.659  -1.809  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.838  -5.262  -2.063  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.960  -5.326   0.011  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.561  -4.828   0.952  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.220  -2.372   0.107  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.266  -4.005   2.187  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.348  -3.495  -1.232  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.237  -2.904   0.381  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.484  -4.572   0.473  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.054  -3.227   1.685  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.405   1.903  -1.027  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.672   1.845  -2.557  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.913   2.935  -1.940  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.610   3.826  -0.508  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.179   4.876  -2.501  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.808   3.448  -3.312  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.673   3.537  -1.290  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.590   4.953  -2.472  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.260   4.744   0.250  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.320   6.206  -0.876  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.755   4.681   0.269  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.801   6.051  -0.861  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.168   7.155   1.052  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.347   7.280   0.972  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.208   6.082   2.104  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   50   51   52                                             
CONECT    5    3    6   53                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   54   55   56                                             
CONECT    8    6    9   10   57                                             
CONECT    9    8   58                                                       
CONECT   10    8   11   12   59                                             
CONECT   11   10   60   61   62                                             
CONECT   12   10   13   14   63                                             
CONECT   13   12   64                                                       
CONECT   14   12   15   16   65                                             
CONECT   15   14   66                                                       
CONECT   16   14   17   45   67                                             
CONECT   17   16   18   68   69                                             
CONECT   18   17   19   70                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   71   72   73                                             
CONECT   21   19   22   74                                                  
CONECT   22   21   23   75                                                  
CONECT   23   22   24   25   76                                             
CONECT   24   23   77                                                       
CONECT   25   23   26   78   79                                             
CONECT   26   25   27   28   80                                             
CONECT   27   26   81                                                       
CONECT   28   26   29   30   82                                             
CONECT   29   28   83   84   85                                             
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34   86                                                  
CONECT   34   33   30                                                       
CONECT   35   32   36   87                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   88   89                                             
CONECT   38   37   39   90   91                                             
CONECT   39   38   40   92   93                                             
CONECT   40   39   41   94   95                                             
CONECT   41   40   42   96   97                                             
CONECT   42   41   98   99  100                                             
CONECT   43   36   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   16                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   33                                                            
CONECT   87   35                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  202    0
END

RDKit          3D

100101  0  0  0  0  0  0  0  0999 V2000
   10.1868    0.8385    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.8459    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    1.1023    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    1.6527    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.4142    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    0.8413   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -0.0325   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9999   -0.7271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0390    0.9338   -2.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -0.1102   -0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9229   -0.0564    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -0.6095   -0.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2572   -1.1482   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.2806   -0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9374    1.1160   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -0.5296    0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2010   -1.9261   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -2.7447    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -4.0074    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -4.4646    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -4.9051   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -4.8889   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -4.5464   -1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8770   -5.5573   -2.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -4.5228    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -3.2595    0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9944   -3.1447    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -3.0348   -0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3186   -3.4826    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -1.5561   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150   -0.7388   -0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.5317   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    0.9229   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.5234   -0.4487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    1.4474   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.8656   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    3.1690   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    3.8964   -2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    4.3251   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    5.2921   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    5.6240   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914    6.5889    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    1.2442    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.0430    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.0478    0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.0231    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7516   -0.1511    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405    1.6131    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.4253   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    2.0950    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016    2.3600    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174    0.6865    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    2.0369    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    0.5723   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -0.6834   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -0.7001   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.9950   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.0218   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -1.0338   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    0.9717    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -0.3091    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.7860    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -1.5167    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -0.5472   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.9619    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.8131   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.7807    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.3733   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -1.8742   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -2.2520    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.6864    3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -4.7986    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -5.3714    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -5.6545    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -5.1616   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -3.6592   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -5.2621   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -5.3257    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -4.8277    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -2.3718    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661   -4.0049    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -3.4950   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2365   -2.9042    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -4.5725    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538   -3.2265    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4046    1.9026   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    1.8446   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    2.9350   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    3.8258   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    4.8758   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    3.4481   -3.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    3.5365   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    4.9526   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    4.7438    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    6.2060   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545    4.6807    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014    6.0514   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683    7.1555    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    7.2803    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    6.0819    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 36 43  1  0
 43 44  2  0
 43 45  1  0
 45 16  1  0
 34 30  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  1
  9 58  1  0
 10 59  1  6
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  1
 13 64  1  0
 14 65  1  1
 15 66  1  0
 16 67  1  1
 17 68  1  0
 17 69  1  0
 18 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  6
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  6
 27 81  1  0
 28 82  1  6
 29 83  1  0
 29 84  1  0
 29 85  1  0
 33 86  1  0
 35 87  1  0
 37 88  1  0
 37 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
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₅₅NO₇S

Average Mass

645.9000 Da

Monoisotopic Mass

645.36992 Da

IUPAC Name

(2Z,8Z,10Z,12S,14S,15R)-3-hexyl-12,14-dihydroxy-9,15-dimethyl-6-[(1R,2S,3R,4S,5E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dien-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC\C1=C\C2=CSC(=N2)C(C)C(O)CC(O)\C=C/C(/C)=C\CC(OC1=O)C(O)C(O)C(C)C(O)C(\C)=C\C(\C)=C\C

InChI Identifier

InChI=1S/C36H55NO7S/c1-8-10-11-12-13-27-19-28-21-45-35(37-28)25(6)30(39)20-29(38)16-14-23(4)15-17-31(44-36(27)43)34(42)33(41)26(7)32(40)24(5)18-22(3)9-2/h9,14-16,18-19,21,25-26,29-34,38-42H,8,10-13,17,20H2,1-7H3/b16-14-,22-9+,23-15-,24-18+,27-19-

InChI Key

DCJUWXLPEQBGGN-MSVCNYJOSA-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
Sorangium cellulosum	NPAtlas	17506044

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

Thiazoles

Alternative Parents

Substituents

Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Thiazole
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.77	ALOGPS
logP	5.86	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.34 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	184.13 m³·mol⁻¹	ChemAxon
Polarizability	74.53 Å³	ChemAxon
Number of Rings	2	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

NPA005050

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Steinmetz H, Irschik H, Kunze B, Reichenbach H, Hofle G, Jansen R: Thuggacins, macrolide antibiotics active against Mycobacterium tuberculosis: isolation from myxobacteria, structure elucidation, conformation analysis and biosynthesis. Chemistry. 2007;13(20):5822-32. doi: 10.1002/chem.200700269. [PubMed:17506044 ]

Showing NP-Card for 13-methyl-thuggacin A (NP0007066)

MOL for NP0007066 (13-methyl-thuggacin A)

3D MOL for NP0007066 (13-methyl-thuggacin A)

3D SDF for NP0007066 (13-methyl-thuggacin A)

3D-SDF for NP0007066 (13-methyl-thuggacin A)

PDB for NP0007066 (13-methyl-thuggacin A)

3D PDB for NP0007066 (13-methyl-thuggacin A)

SMILES for NP0007066 (13-methyl-thuggacin A)

INCHI for NP0007066 (13-methyl-thuggacin A)

Structure for NP0007066 (13-methyl-thuggacin A)

3D Structure for NP0007066 (13-methyl-thuggacin A)