NP-MRD: Showing NP-Card for (2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one (NP0168789)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 04:39:00 UTC

Updated at

2022-09-03 04:39:00 UTC

NP-MRD ID

NP0168789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one is found in Sorangium cellulosum. Based on a literature review very few articles have been published on (2Z,6S,7R,9Z,11Z,13R,15R,16S)-6-[(1S,4E,6E)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]Icosa-1(19),2,9,11,17(20)-pentaen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

 97 98  0  0  0  0            999 V2000
    9.0269    0.9828    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.0612    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    0.2710    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    1.4430    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.6440    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.6914    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    0.3633    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -1.7617    0.7669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0452   -2.3829    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -1.4370   -0.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5196   -2.7690   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.3842    0.3997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472   -0.6793    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.1720   -0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5516   -0.4335   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.4936   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -2.3476   -2.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.8993   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -3.1456   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0833   -4.3476   -0.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2173   -5.5987   -0.1212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6413   -5.9482    0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7510   -7.2213    1.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0254   -6.9887    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.2737   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.1737   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    0.8683   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    2.4618   -2.0705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    2.2053   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.9493   -0.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    3.1144    0.8087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6390    2.4416    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    4.4843    0.4569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6536    5.0471   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    4.3579   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1357    5.4501   -1.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2392    6.3816   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    4.9582   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    5.0278   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    4.9038   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    3.9265   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    2.5432   -1.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2480    1.6517   -0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9045    1.6970    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    1.9672   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    1.0632    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    0.5297   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -0.7871   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.1533    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    1.2402    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    2.1060    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.5130   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -0.0400    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.3745    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.3335    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.6046    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -2.2427    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.2081   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -2.7527    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.5662    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -3.0846   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.5067    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.1554    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    0.3577   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -3.0546    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -3.4289   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -4.4947   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -4.1745   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -5.4315    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -6.4424   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -5.1462    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -6.0247   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -8.0724    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -7.3673    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -5.9183    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -7.6499    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -7.1960    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.8856   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    0.4627   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389    3.3014    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.3540    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    2.8220    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    2.3980    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    5.1393    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    5.3454   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    3.4095   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    4.3324    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    6.0237   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    6.2524    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    4.5168   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    5.1980   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    5.6098   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    4.1515   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    2.5905   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    2.1225   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    2.0012    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.7776    0.6884 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  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
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 14  1  0  0  0  0
 30 26  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  6  0  0  0
  9 57  1  0  0  0  0
 10 58  1  6  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  1  0  0  0
 13 63  1  0  0  0  0
 14 64  1  6  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 78  1  0  0  0  0
 27 79  1  0  0  0  0
 31 80  1  1  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  1  0  0  0
 34 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  6  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 43 96  1  1  0  0  0
 44 97  1  0  0  0  0
M  END

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
    9.0269    0.9828    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.0612    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    0.2710    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    1.4430    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.6440    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.6914    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    0.3633    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -1.7617    0.7669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0452   -2.3829    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -1.4370   -0.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5196   -2.7690   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.3842    0.3997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472   -0.6793    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.1720   -0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5516   -0.4335   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.4936   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -2.3476   -2.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.8993   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -3.1456   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -4.3476   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -5.5987   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413   -5.9482    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -7.2213    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -6.9887    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.2737   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.1737   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    0.8683   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    2.4618   -2.0705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    2.2053   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.9493   -0.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    3.1144    0.8087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6390    2.4416    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    4.4843    0.4569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6536    5.0471   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    4.3579   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    5.4501   -1.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2392    6.3816   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    4.9582   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    5.0278   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    4.9038   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    3.9265   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    2.5432   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.6517   -0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9045    1.6970    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    1.9672   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    1.0632    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    0.5297   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -0.7871   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.1533    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    1.2402    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    2.1060    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.5130   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -0.0400    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.3745    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.3335    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.6046    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -2.2427    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.2081   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -2.7527    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.5662    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -3.0846   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.5067    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.1554    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    0.3577   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -3.0546    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -3.4289   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -4.4947   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -4.1745   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -5.4315    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -6.4424   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -5.1462    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -6.0247   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -8.0724    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -7.3673    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -5.9183    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -7.6499    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -7.1960    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.8856   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    0.4627   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389    3.3014    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.3540    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    2.8220    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    2.3980    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    5.1393    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    5.3454   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    3.4095   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    4.3324    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    6.0237   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    6.2524    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    4.5168   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    5.1980   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    5.6098   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    4.1515   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    2.5905   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    2.1225   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    2.0012    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.7776    0.6884 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 14  1  0
 30 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  6
  9 57  1  0
 10 58  1  6
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 14 64  1  6
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 27 79  1  0
 31 80  1  1
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  1
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  6
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  1
 44 97  1  0
M  END


  Mrv1652307012119083D          

 97 98  0  0  0  0            999 V2000
    9.0269    0.9828    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.0612    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    0.2710    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    1.4430    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.6440    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.6914    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    0.3633    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -1.7617    0.7669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0452   -2.3829    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -1.4370   -0.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5196   -2.7690   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.3842    0.3997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472   -0.6793    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.1720   -0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5516   -0.4335   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.4936   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -2.3476   -2.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.8993   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -3.1456   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0833   -4.3476   -0.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2173   -5.5987   -0.1212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6413   -5.9482    0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7510   -7.2213    1.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0254   -6.9887    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.2737   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.1737   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    0.8683   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    2.4618   -2.0705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    2.2053   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.9493   -0.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    3.1144    0.8087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6390    2.4416    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    4.4843    0.4569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6536    5.0471   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    4.3579   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1357    5.4501   -1.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2392    6.3816   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    4.9582   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    5.0278   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    4.9038   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    3.9265   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    2.5432   -1.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2480    1.6517   -0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9045    1.6970    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    1.9672   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    1.0632    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    0.5297   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -0.7871   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.1533    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    1.2402    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    2.1060    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.5130   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -0.0400    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.3745    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.3335    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.6046    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -2.2427    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.2081   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -2.7527    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.5662    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -3.0846   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.5067    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.1554    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    0.3577   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -3.0546    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -3.4289   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -4.4947   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -4.1745   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -5.4315    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -6.4424   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -5.1462    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -6.0247   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -8.0724    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -7.3673    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -5.9183    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -7.6499    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -7.1960    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.8856   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    0.4627   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389    3.3014    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.3540    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    2.8220    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    2.3980    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    5.1393    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    5.3454   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    3.4095   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    4.3324    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    6.0237   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    6.2524    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    4.5168   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    5.1980   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    5.6098   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    4.1515   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    2.5905   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    2.1225   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    2.0012    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.7776    0.6884 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  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
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 14  1  0  0  0  0
 30 26  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  6  0  0  0
  9 57  1  0  0  0  0
 10 58  1  6  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  1  0  0  0
 13 63  1  0  0  0  0
 14 64  1  6  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 78  1  0  0  0  0
 27 79  1  0  0  0  0
 31 80  1  1  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  1  0  0  0
 34 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  6  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 43 96  1  1  0  0  0
 44 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168789

> <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@@]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(/[H])=C([H])\C([H])([H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)33(43-35(26)42)32(41)25(6)31(40)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13-,22-8+,23-18+,26-19-/t24-,25+,28-,29+,30+,31+,32-,33-/m0/s1

> <INCHI_KEY>
PYRHQOMSRZQEKL-QPSWMVECSA-N

> <FORMULA>
C35H53NO7S

> <MOLECULAR_WEIGHT>
631.87

> <EXACT_MASS>
631.354274225

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.58546162230529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6S,7R,9Z,11Z,13R,15R,16S)-6-[(1S,2R,3S,4E,6E)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.612805103666668

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.949094996990574

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.433402005346895

> <JCHEM_PKA_STRONGEST_BASIC>
2.2500673676911256

> <JCHEM_POLAR_SURFACE_AREA>
140.34

> <JCHEM_REFRACTIVITY>
179.84879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6S,7R,9Z,11Z,13R,15R,16S)-6-[(1S,2R,3S,4E,6E)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
    9.0269    0.9828    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.0612    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    0.2710    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    1.4430    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.6440    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.6914    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    0.3633    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -1.7617    0.7669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0452   -2.3829    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -1.4370   -0.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5196   -2.7690   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.3842    0.3997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472   -0.6793    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.1720   -0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5516   -0.4335   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.4936   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -2.3476   -2.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.8993   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -3.1456   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -4.3476   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -5.5987   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413   -5.9482    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -7.2213    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -6.9887    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.2737   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.1737   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    0.8683   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    2.4618   -2.0705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    2.2053   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.9493   -0.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    3.1144    0.8087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6390    2.4416    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    4.4843    0.4569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6536    5.0471   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    4.3579   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    5.4501   -1.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2392    6.3816   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    4.9582   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    5.0278   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    4.9038   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    3.9265   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    2.5432   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.6517   -0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9045    1.6970    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    1.9672   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    1.0632    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    0.5297   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -0.7871   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.1533    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    1.2402    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    2.1060    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.5130   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -0.0400    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.3745    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.3335    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.6046    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -2.2427    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.2081   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -2.7527    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.5662    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -3.0846   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.5067    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.1554    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    0.3577   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -3.0546    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -3.4289   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -4.4947   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -4.1745   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -5.4315    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -6.4424   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -5.1462    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -6.0247   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -8.0724    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -7.3673    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -5.9183    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -7.6499    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -7.1960    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.8856   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    0.4627   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389    3.3014    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.3540    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    2.8220    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    2.3980    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    5.1393    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    5.3454   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    3.4095   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    4.3324    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    6.0237   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    6.2524    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    4.5168   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    5.1980   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    5.6098   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    4.1515   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    2.5905   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    2.1225   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    2.0012    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.7776    0.6884 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 14  1  0
 30 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  6
  9 57  1  0
 10 58  1  6
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 14 64  1  6
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 27 79  1  0
 31 80  1  1
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  1
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  6
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  1
 44 97  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       9.027   0.983   0.186  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.875   0.061   0.036  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.725   0.271   0.735  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.754   1.443   1.601  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.642  -0.644   0.564  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.441  -0.691   1.104  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.094   0.363   2.063  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.483  -1.762   0.767  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.045  -2.383   1.970  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.310  -1.437  -0.092  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.520  -2.769  -0.285  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.368  -0.384   0.400  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.747  -0.679   1.583  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.520   0.172  -0.691  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.552  -0.434  -1.188  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.253  -1.494  -1.555  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.774  -2.348  -2.479  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.579  -1.899  -1.058  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.700  -3.146  -0.231  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.083  -4.348  -0.950  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.217  -5.599  -0.121  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.641  -5.948   0.174  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.751  -7.221   1.003  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.025  -6.989   2.298  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.716  -1.274  -1.334  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.940   0.174  -1.432  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.291   0.868  -2.622  0.00  0.00           C+0
HETATM   28  S   UNK     0      -4.544   2.462  -2.071  0.00  0.00           S+0
HETATM   29  C   UNK     0      -4.208   2.205  -0.407  0.00  0.00           C+0
HETATM   30  N   UNK     0      -3.928   0.949  -0.374  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.250   3.114   0.809  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.639   2.442   1.960  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.730   4.484   0.457  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.654   5.047  -0.443  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.427   4.358  -0.300  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.136   5.450  -1.262  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.239   6.382  -0.705  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.656   4.958  -2.578  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.403   5.028  -2.971  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.691   4.904  -2.034  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.739   3.926  -1.147  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.293   2.543  -1.471  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.248   1.652  -0.271  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.905   1.697   0.470  0.00  0.00           O+0
HETATM   45  H   UNK     0       8.875   1.967  -0.293  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.314   1.063   1.260  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.894   0.530  -0.312  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.887  -0.787  -0.607  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.617   2.153   1.288  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.027   1.240   2.665  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.878   2.106   1.543  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.784  -1.513  -0.160  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.182  -0.040   2.625  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.939   0.375   2.820  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.864   1.333   1.656  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.051  -2.605   0.260  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.712  -2.243   2.684  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.702  -1.208  -1.119  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.567  -2.753   0.227  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.128  -3.566   0.245  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.529  -3.085  -1.335  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.079   0.507   0.640  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.600   0.155   2.089  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.282   0.358  -1.539  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.381  -3.055   0.801  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.798  -3.429  -0.165  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.565  -4.495  -1.930  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.982  -4.175  -1.104  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.651  -5.431   0.832  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.685  -6.442  -0.620  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.045  -5.146   0.862  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.213  -6.025  -0.757  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.342  -8.072   0.415  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.850  -7.367   1.191  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.103  -5.918   2.595  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.443  -7.650   3.090  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.947  -7.196   2.108  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.667  -1.886  -1.531  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.390   0.463  -3.629  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.339   3.301   1.071  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.485   1.354   1.709  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.648   2.822   2.270  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.326   2.398   2.857  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.666   5.139   1.320  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.473   5.345  -0.021  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.540   3.410  -0.867  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.624   4.332   0.458  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.067   6.024  -1.444  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.240   6.252   0.288  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.379   4.517  -3.257  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.225   5.198  -4.046  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.517   5.610  -2.041  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.120   4.152  -0.158  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.678   2.591  -1.982  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.085   2.123  -2.158  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.078   2.001   0.407  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.238   0.778   0.688  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   49   50   51                                             
CONECT    5    3    6   52                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   53   54   55                                             
CONECT    8    6    9   10   56                                             
CONECT    9    8   57                                                       
CONECT   10    8   11   12   58                                             
CONECT   11   10   59   60   61                                             
CONECT   12   10   13   14   62                                             
CONECT   13   12   63                                                       
CONECT   14   12   15   43   64                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20   65   66                                             
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   71   72                                             
CONECT   23   22   24   73   74                                             
CONECT   24   23   75   76   77                                             
CONECT   25   18   26   78                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   79                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   26                                                       
CONECT   31   29   32   33   80                                             
CONECT   32   31   81   82   83                                             
CONECT   33   31   34   35   84                                             
CONECT   34   33   85                                                       
CONECT   35   33   36   86   87                                             
CONECT   36   35   37   38   88                                             
CONECT   37   36   89                                                       
CONECT   38   36   39   90                                                  
CONECT   39   38   40   91                                                  
CONECT   40   39   41   92                                                  
CONECT   41   40   42   93                                                  
CONECT   42   41   43   94   95                                             
CONECT   43   42   44   14   96                                             
CONECT   44   43   97                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   27                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  196    0
END

RDKit          3D

97 98  0  0  0  0  0  0  0  0999 V2000
    9.0269    0.9828    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.0612    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    0.2710    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539    1.4430    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.6440    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.6914    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    0.3633    2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -1.7617    0.7669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0452   -2.3829    1.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -1.4370   -0.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5196   -2.7690   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.3842    0.3997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472   -0.6793    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.1720   -0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5516   -0.4335   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.4936   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -2.3476   -2.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.8993   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -3.1456   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -4.3476   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -5.5987   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413   -5.9482    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -7.2213    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -6.9887    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.2737   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    0.1737   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    0.8683   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    2.4618   -2.0705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    2.2053   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.9493   -0.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    3.1144    0.8087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6390    2.4416    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    4.4843    0.4569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6536    5.0471   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    4.3579   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    5.4501   -1.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2392    6.3816   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    4.9582   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    5.0278   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    4.9038   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    3.9265   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    2.5432   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.6517   -0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9045    1.6970    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    1.9672   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    1.0632    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    0.5297   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -0.7871   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.1533    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    1.2402    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    2.1060    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.5130   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -0.0400    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.3745    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.3335    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.6046    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -2.2427    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.2081   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -2.7527    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.5662    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -3.0846   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.5067    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.1554    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    0.3577   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -3.0546    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -3.4289   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -4.4947   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -4.1745   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -5.4315    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -6.4424   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -5.1462    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -6.0247   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -8.0724    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -7.3673    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -5.9183    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -7.6499    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -7.1960    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.8856   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    0.4627   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389    3.3014    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.3540    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    2.8220    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    2.3980    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    5.1393    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    5.3454   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    3.4095   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    4.3324    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    6.0237   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    6.2524    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    4.5168   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    5.1980   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    5.6098   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    4.1515   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    2.5905   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    2.1225   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    2.0012    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.7776    0.6884 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 14  1  0
 30 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  6
  9 57  1  0
 10 58  1  6
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 14 64  1  6
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 27 79  1  0
 31 80  1  1
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  1
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  6
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  1
 44 97  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₃NO₇S

Average Mass

631.8700 Da

Monoisotopic Mass

631.35427 Da

IUPAC Name

(2Z,6S,7R,9Z,11Z,13R,15R,16S)-6-[(1S,2R,3S,4E,6E)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one

Traditional Name

CAS Registry Number

Not Available

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@@]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(/[H])=C([H])\C([H])([H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)33(43-35(26)42)32(41)25(6)31(40)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13-,22-8+,23-18+,26-19-/t24-,25+,28-,29+,30+,31+,32-,33-/m0/s1

InChI Key

PYRHQOMSRZQEKL-QPSWMVECSA-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	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.91	ALOGPS
logP	5.61	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.43	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	10	ChemAxon
Refractivity	179.85 m³·mol⁻¹	ChemAxon
Polarizability	71.59 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

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

LOTUS database [Link]

Showing NP-Card for (2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one (NP0168789)

MOL for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)

3D MOL for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)

3D SDF for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)

3D-SDF for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)

PDB for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)

3D PDB for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)

SMILES for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)

INCHI for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)

Structure for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)

3D Structure for NP0168789 ((2z,6s,7r,9z,11e,13r,15r,16s)-6-[(1s,4e,6e)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dien-1-yl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5-oxa-18-thia-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one)