NP-MRD: Showing NP-Card for Donghaesulfin B (NP0019632)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 05:07:16 UTC

Updated at

2021-07-15 17:31:30 UTC

NP-MRD ID

NP0019632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Donghaesulfin B

Provided By

NPAtlas

Description

Donghaesulfin B is found in Streptomyces. Donghaesulfin B was first documented in 2019 (PMID: 31033298). Based on a literature review very few articles have been published on Donghaesulfin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107483D          

 95102  0  0  0  0            999 V2000
    3.0282   -1.6173   -5.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.7625   -4.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -1.9214   -3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -1.9389   -4.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -2.0947   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -2.2355   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -2.2210   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.0630   -2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.0509   -1.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3569   -1.6933   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -2.7189   -2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.2093   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.2837   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.1165   -1.4827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    1.0941   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.4328   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    3.2805   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    2.8823   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.4955    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.6217   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.8842   -0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7919   -1.4470   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.0689   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.1617    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.4183    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -3.3284    1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -4.5879    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.7128    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -1.8191    3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -0.6018    2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -0.2657    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    1.0357    0.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6451    1.3296    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    3.8608    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    3.6175    1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    5.1711   -0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2733    5.1516   -1.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1564    6.5076   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    4.7719   -0.9437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8790    5.0798   -1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.4799    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.3321    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.6097    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.3811    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -2.3713    0.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8823   -3.6812    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.7310    2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -0.9329    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.6199    4.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8178    0.3293    4.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3025    1.3086    5.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.0985    3.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1648    1.7471    3.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -0.6070   -6.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -2.4230   -6.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.6410   -6.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -1.8281   -5.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   -2.1101   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492   -2.3593   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -3.1148   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.5871   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.3925   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -3.0125   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.7948   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.2271    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.9799   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -1.8055   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -3.2234   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -4.4324    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -5.2690    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -5.0903    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.6983    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426   -2.0790    4.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    0.1454    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.7084    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    1.3269    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    5.9803    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    5.3184   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    4.3880   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    6.3483   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    6.9295   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    7.2101   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    5.2828    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    5.9630   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.1953    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -2.2065    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -4.3067    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.3824    4.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -1.6400    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.1962    4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.6943    5.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    2.1177    5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7317    6.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.9238    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    1.4752    4.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  8  3  1  0  0  0  0
 44 12  1  0  0  0  0
 45  7  1  0  0  0  0
 20 15  1  0  0  0  0
 31 24  1  0  0  0  0
 52 42  1  0  0  0  0
 39 17  1  0  0  0  0
 32 19  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  0  0  0  0
  9 60  1  1  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 16 64  1  0  0  0  0
 21 65  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  1  0  0  0
 33 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  6  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  1  0  0  0
 40 84  1  0  0  0  0
 41 85  1  0  0  0  0
 45 86  1  1  0  0  0
 46 87  1  0  0  0  0
 49 88  1  0  0  0  0
 49 89  1  0  0  0  0
 50 90  1  1  0  0  0
 51 91  1  0  0  0  0
 51 92  1  0  0  0  0
 51 93  1  0  0  0  0
 52 94  1  6  0  0  0
 53 95  1  0  0  0  0
M  END

     RDKit          3D

 95102  0  0  0  0  0  0  0  0999 V2000
    3.0282   -1.6173   -5.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.7625   -4.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -1.9214   -3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -1.9389   -4.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -2.0947   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -2.2355   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -2.2210   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.0630   -2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.0509   -1.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3569   -1.6933   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -2.7189   -2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.2093   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.2837   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.1165   -1.4827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    1.0941   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.4328   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    3.2805   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    2.8823   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.4955    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.6217   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.8842   -0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7919   -1.4470   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.0689   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.1617    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.4183    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -3.3284    1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -4.5879    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.7128    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -1.8191    3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -0.6018    2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -0.2657    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    1.0357    0.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6451    1.3296    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    3.8608    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    3.6175    1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    5.1711   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    5.1516   -1.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1564    6.5076   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    4.7719   -0.9437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8790    5.0798   -1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.4799    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.3321    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.6097    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.3811    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -2.3713    0.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8823   -3.6812    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.7310    2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -0.9329    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.6199    4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.3293    4.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3025    1.3086    5.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.0985    3.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1648    1.7471    3.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -0.6070   -6.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -2.4230   -6.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.6410   -6.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -1.8281   -5.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   -2.1101   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492   -2.3593   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -3.1148   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.5871   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.3925   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -3.0125   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.7948   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.2271    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.9799   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -1.8055   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -3.2234   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -4.4324    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -5.2690    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -5.0903    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.6983    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426   -2.0790    4.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    0.1454    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.7084    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    1.3269    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    5.9803    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    5.3184   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    4.3880   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    6.3483   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    6.9295   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    7.2101   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    5.2828    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    5.9630   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.1953    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -2.2065    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -4.3067    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.3824    4.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -1.6400    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.1962    4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.6943    5.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    2.1177    5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7317    6.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.9238    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    1.4752    4.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 18 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 43 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  8  3  1  0
 44 12  1  0
 45  7  1  0
 20 15  1  0
 31 24  1  0
 52 42  1  0
 39 17  1  0
 32 19  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  9 60  1  1
 11 61  1  0
 11 62  1  0
 11 63  1  0
 16 64  1  0
 21 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  1
 33 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  6
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  1
 40 84  1  0
 41 85  1  0
 45 86  1  1
 46 87  1  0
 49 88  1  0
 49 89  1  0
 50 90  1  1
 51 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  6
 53 95  1  0
M  END


  Mrv1652307042107483D          

 95102  0  0  0  0            999 V2000
    3.0282   -1.6173   -5.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.7625   -4.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -1.9214   -3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -1.9389   -4.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -2.0947   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -2.2355   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -2.2210   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.0630   -2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.0509   -1.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3569   -1.6933   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -2.7189   -2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.2093   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.2837   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.1165   -1.4827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    1.0941   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.4328   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    3.2805   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    2.8823   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.4955    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.6217   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.8842   -0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7919   -1.4470   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.0689   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.1617    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.4183    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -3.3284    1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -4.5879    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.7128    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -1.8191    3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -0.6018    2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -0.2657    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    1.0357    0.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6451    1.3296    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    3.8608    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    3.6175    1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    5.1711   -0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2733    5.1516   -1.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1564    6.5076   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    4.7719   -0.9437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8790    5.0798   -1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.4799    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.3321    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.6097    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.3811    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -2.3713    0.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8823   -3.6812    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.7310    2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -0.9329    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.6199    4.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8178    0.3293    4.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3025    1.3086    5.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.0985    3.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1648    1.7471    3.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -0.6070   -6.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -2.4230   -6.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.6410   -6.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -1.8281   -5.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   -2.1101   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492   -2.3593   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -3.1148   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.5871   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.3925   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -3.0125   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.7948   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.2271    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.9799   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -1.8055   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -3.2234   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -4.4324    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -5.2690    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -5.0903    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.6983    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426   -2.0790    4.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    0.1454    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.7084    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    1.3269    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    5.9803    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    5.3184   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    4.3880   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    6.3483   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    6.9295   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    7.2101   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    5.2828    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    5.9630   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.1953    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -2.2065    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -4.3067    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.3824    4.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -1.6400    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.1962    4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.6943    5.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    2.1177    5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7317    6.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.9238    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    1.4752    4.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  8  3  1  0  0  0  0
 44 12  1  0  0  0  0
 45  7  1  0  0  0  0
 20 15  1  0  0  0  0
 31 24  1  0  0  0  0
 52 42  1  0  0  0  0
 39 17  1  0  0  0  0
 32 19  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  0  0  0  0
  9 60  1  1  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 16 64  1  0  0  0  0
 21 65  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  1  0  0  0
 33 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  6  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  1  0  0  0
 40 84  1  0  0  0  0
 41 85  1  0  0  0  0
 45 86  1  1  0  0  0
 46 87  1  0  0  0  0
 49 88  1  0  0  0  0
 49 89  1  0  0  0  0
 50 90  1  1  0  0  0
 51 91  1  0  0  0  0
 51 92  1  0  0  0  0
 51 93  1  0  0  0  0
 52 94  1  6  0  0  0
 53 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C2[C@@]([H])(OC([H])([H])[H])C2=C1C1=C(C([H])=C2SC2=C3C(=C4C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C4=C2[H])[C@@]([H])(O[H])C2=C(C(OC([H])([H])[H])=C([H])C([H])=C2[H])[C@]3([H])OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H42O10S/c1-17-13-23(43)29-21(37(17)45)15-27(33-35(29)39(47)19-9-7-11-25(49-3)31(19)41(33)51-5)53-28-16-22-30(24(44)14-18(2)38(22)46)36-34(28)42(52-6)32-20(40(36)48)10-8-12-26(32)50-4/h7-12,15-18,37-42,45-48H,13-14H2,1-6H3/t17-,18-,37+,38+,39+,40+,41-,42+/m1/s1

> <INCHI_KEY>
CAABZWMUMPQUKQ-IPJKXJCGSA-N

> <FORMULA>
C42H42O10S

> <MOLECULAR_WEIGHT>
738.85

> <EXACT_MASS>
738.249868726

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
80.71185580511005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,7S,12S)-6-{[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-1,2,3,4,7,12-hexahydrotetraphen-6-yl]sulfanyl}-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphen-1-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.138057026999999

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.324123644309793

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.82853239930359

> <JCHEM_PKA_STRONGEST_BASIC>
-3.278965719567746

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
201.9613000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,7S,12S)-6-{[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-tetraphen-6-yl]sulfanyl}-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-tetraphen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95102  0  0  0  0  0  0  0  0999 V2000
    3.0282   -1.6173   -5.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.7625   -4.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -1.9214   -3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -1.9389   -4.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -2.0947   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -2.2355   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -2.2210   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.0630   -2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.0509   -1.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3569   -1.6933   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -2.7189   -2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.2093   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.2837   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.1165   -1.4827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    1.0941   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.4328   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    3.2805   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    2.8823   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.4955    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.6217   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.8842   -0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7919   -1.4470   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.0689   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.1617    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.4183    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -3.3284    1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -4.5879    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.7128    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -1.8191    3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -0.6018    2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -0.2657    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    1.0357    0.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6451    1.3296    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    3.8608    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    3.6175    1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    5.1711   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    5.1516   -1.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1564    6.5076   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    4.7719   -0.9437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8790    5.0798   -1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.4799    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.3321    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.6097    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.3811    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -2.3713    0.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8823   -3.6812    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.7310    2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -0.9329    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.6199    4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.3293    4.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3025    1.3086    5.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.0985    3.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1648    1.7471    3.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -0.6070   -6.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -2.4230   -6.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.6410   -6.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -1.8281   -5.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   -2.1101   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492   -2.3593   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -3.1148   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.5871   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.3925   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -3.0125   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.7948   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.2271    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.9799   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -1.8055   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -3.2234   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -4.4324    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -5.2690    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -5.0903    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.6983    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426   -2.0790    4.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    0.1454    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.7084    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    1.3269    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    5.9803    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    5.3184   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    4.3880   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    6.3483   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    6.9295   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    7.2101   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    5.2828    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    5.9630   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.1953    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -2.2065    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -4.3067    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.3824    4.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -1.6400    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.1962    4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.6943    5.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    2.1177    5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7317    6.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.9238    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    1.4752    4.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 18 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 43 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  8  3  1  0
 44 12  1  0
 45  7  1  0
 20 15  1  0
 31 24  1  0
 52 42  1  0
 39 17  1  0
 32 19  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  9 60  1  1
 11 61  1  0
 11 62  1  0
 11 63  1  0
 16 64  1  0
 21 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  1
 33 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  6
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  1
 40 84  1  0
 41 85  1  0
 45 86  1  1
 46 87  1  0
 49 88  1  0
 49 89  1  0
 50 90  1  1
 51 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  6
 53 95  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       3.028  -1.617  -5.860  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.836  -1.763  -4.490  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.862  -1.921  -3.569  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.166  -1.939  -4.024  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.227  -2.095  -3.148  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.959  -2.236  -1.784  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.665  -2.221  -1.307  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.660  -2.063  -2.226  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.271  -2.051  -1.706  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.357  -1.693  -2.683  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.480  -2.719  -2.995  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.245  -1.209  -0.507  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.274  -0.284  -0.234  0.00  0.00           C+0
HETATM   14  S   UNK     0      -0.014  -0.117  -1.483  0.00  0.00           S+0
HETATM   15  C   UNK     0      -1.196   1.094  -0.915  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.025   2.433  -1.168  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.993   3.281  -0.718  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.134   2.882  -0.024  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.253   1.496   0.209  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.304   0.622  -0.230  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.416  -0.884  -0.036  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.792  -1.447  -1.091  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.050  -2.069  -2.126  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.357  -1.162   1.119  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.214  -2.418   1.708  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.268  -3.328   1.256  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.122  -4.588   1.844  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.058  -2.713   2.761  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.002  -1.819   3.222  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.113  -0.602   2.622  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.274  -0.266   1.550  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.418   1.036   0.939  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.645   1.330   0.396  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.124   3.861   0.378  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.889   3.618   1.317  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.234   5.171  -0.332  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.273   5.152  -1.489  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.156   6.508  -2.154  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.907   4.772  -0.944  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.879   5.080  -1.815  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.272   0.480   0.915  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.271   0.332   1.844  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.264  -0.610   1.572  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.278  -1.381   0.426  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.352  -2.371   0.175  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.882  -3.681   0.329  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.288  -0.731   2.599  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.466  -0.933   2.252  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.953  -0.620   4.020  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.818   0.329   4.289  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.303   1.309   5.364  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.374   1.099   3.100  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.165   1.747   3.320  0.00  0.00           O+0
HETATM   54  H   UNK     0       3.458  -0.607  -6.120  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.641  -2.423  -6.325  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.030  -1.641  -6.354  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.360  -1.828  -5.087  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.252  -2.110  -3.490  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.749  -2.359  -1.063  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.090  -3.115  -1.362  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.080  -3.587  -3.370  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.124  -2.393  -3.878  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.180  -3.013  -2.167  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.160   2.795  -1.701  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.385  -1.227   0.352  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.332  -1.980  -3.030  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.038  -1.806  -2.678  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.113  -3.223  -2.061  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.017  -4.432   2.952  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.978  -5.269   1.631  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.228  -5.090   1.430  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.953  -3.698   3.230  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.643  -2.079   4.042  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.823   0.145   2.924  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.407   1.708   1.874  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.388   1.327   1.016  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.040   5.980   0.387  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.286   5.318  -0.700  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.592   4.388  -2.207  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.657   6.348  -3.132  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.169   6.930  -2.385  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.543   7.210  -1.563  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.745   5.283   0.028  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.503   5.963  -1.613  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.497   1.195   1.097  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.309  -2.207   0.653  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.619  -4.307   0.434  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.858  -0.382   4.622  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.643  -1.640   4.367  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.947  -0.196   4.727  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.313   1.694   5.112  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.570   2.118   5.548  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.417   0.732   6.299  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.126   1.924   2.933  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.739   1.475   4.160  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   57                                                  
CONECT    5    4    6   58                                                  
CONECT    6    5    7   59                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10   12   60                                             
CONECT   10    9   11                                                       
CONECT   11   10   61   62   63                                             
CONECT   12    9   13   44                                                  
CONECT   13   12   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   64                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19   34                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   24   65                                             
CONECT   22   21   23                                                       
CONECT   23   22   66   67   68                                             
CONECT   24   21   25   31                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   69   70   71                                             
CONECT   28   25   29   72                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   31   74                                                  
CONECT   31   30   32   24                                                  
CONECT   32   31   33   19   75                                             
CONECT   33   32   76                                                       
CONECT   34   18   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   77   78                                             
CONECT   37   36   38   39   79                                             
CONECT   38   37   80   81   82                                             
CONECT   39   37   40   17   83                                             
CONECT   40   39   84                                                       
CONECT   41   13   42   85                                                  
CONECT   42   41   43   52                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45   12                                                  
CONECT   45   44   46    7   86                                             
CONECT   46   45   87                                                       
CONECT   47   43   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   88   89                                             
CONECT   50   49   51   52   90                                             
CONECT   51   50   91   92   93                                             
CONECT   52   50   53   42   94                                             
CONECT   53   52   95                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   16                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   49                                                            
CONECT   89   49                                                            
CONECT   90   50                                                            
CONECT   91   51                                                            
CONECT   92   51                                                            
CONECT   93   51                                                            
CONECT   94   52                                                            
CONECT   95   53                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  204    0
END

RDKit          3D

95102  0  0  0  0  0  0  0  0999 V2000
    3.0282   -1.6173   -5.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.7625   -4.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -1.9214   -3.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -1.9389   -4.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -2.0947   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -2.2355   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   -2.2210   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.0630   -2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -2.0509   -1.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3569   -1.6933   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -2.7189   -2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.2093   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.2837   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.1165   -1.4827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    1.0941   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.4328   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    3.2805   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    2.8823   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.4955    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.6217   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.8842   -0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7919   -1.4470   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.0689   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.1617    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.4183    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -3.3284    1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -4.5879    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.7128    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -1.8191    3.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -0.6018    2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -0.2657    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    1.0357    0.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6451    1.3296    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    3.8608    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    3.6175    1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    5.1711   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    5.1516   -1.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1564    6.5076   -2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    4.7719   -0.9437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8790    5.0798   -1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.4799    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.3321    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.6097    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.3811    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -2.3713    0.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8823   -3.6812    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.7310    2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -0.9329    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.6199    4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.3293    4.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3025    1.3086    5.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.0985    3.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1648    1.7471    3.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -0.6070   -6.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -2.4230   -6.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.6410   -6.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598   -1.8281   -5.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515   -2.1101   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492   -2.3593   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -3.1148   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.5871   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.3925   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -3.0125   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.7948   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.2271    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -1.9799   -3.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -1.8055   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -3.2234   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -4.4324    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -5.2690    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -5.0903    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.6983    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426   -2.0790    4.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    0.1454    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.7084    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    1.3269    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    5.9803    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    5.3184   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    4.3880   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    6.3483   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    6.9295   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    7.2101   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    5.2828    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    5.9630   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.1953    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -2.2065    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -4.3067    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -0.3824    4.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -1.6400    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.1962    4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.6943    5.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    2.1177    5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7317    6.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.9238    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    1.4752    4.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 18 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 43 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  8  3  1  0
 44 12  1  0
 45  7  1  0
 20 15  1  0
 31 24  1  0
 52 42  1  0
 39 17  1  0
 32 19  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  9 60  1  1
 11 61  1  0
 11 62  1  0
 11 63  1  0
 16 64  1  0
 21 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 32 75  1  1
 33 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  6
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  1
 40 84  1  0
 41 85  1  0
 45 86  1  1
 46 87  1  0
 49 88  1  0
 49 89  1  0
 50 90  1  1
 51 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  6
 53 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Donghaesulphin b	Generator

Chemical Formula

C₄₂H₄₂O₁₀S

Average Mass

738.8500 Da

Monoisotopic Mass

738.24987 Da

IUPAC Name

(3R,4S,7S,12S)-6-{[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-1,2,3,4,7,12-hexahydrotetraphen-6-yl]sulfanyl}-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphen-1-one

Traditional Name

(3R,4S,7S,12S)-6-{[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-tetraphen-6-yl]sulfanyl}-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-tetraphen-1-one

CAS Registry Number

Not Available

SMILES

CO[C@H]1C2=C(C=CC=C2OC)[C@H](O)C2=C3C(=O)C[C@@H](C)[C@H](O)C3=CC(SC3=C4[C@H](OC)C5=C(C=CC=C5OC)[C@H](O)C4=C4C(=O)C[C@@H](C)[C@H](O)C4=C3)=C12

InChI Identifier

InChI=1S/C42H42O10S/c1-17-13-23(43)29-21(37(17)45)15-27(33-35(29)39(47)19-9-7-11-25(49-3)31(19)41(33)51-5)53-28-16-22-30(24(44)14-18(2)38(22)46)36-34(28)42(52-6)32-20(40(36)48)10-8-12-26(32)50-4/h7-12,15-18,37-42,45-48H,13-14H2,1-6H3/t17-,18-,37+,38+,39+,40+,41-,42+/m1/s1

InChI Key

CAABZWMUMPQUKQ-IPJKXJCGSA-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
Streptomyces	NPAtlas	31033298

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	3.48	ALOGPS
logP	4.14	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	201.96 m³·mol⁻¹	ChemAxon
Polarizability	80.71 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026782

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

146683201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bae M, An JS, Bae ES, Oh J, Park SH, Lim Y, Ban YH, Kwon Y, Cho JC, Yoon YJ, Lee SK, Shin J, Oh DC: Donghaesulfins A and B, Dimeric Benz[ a]anthracene Thioethers from Volcanic Island Derived Streptomyces sp. Org Lett. 2019 May 17;21(10):3635-3639. doi: 10.1021/acs.orglett.9b01057. Epub 2019 Apr 29. [PubMed:31033298 ]

Showing NP-Card for Donghaesulfin B (NP0019632)

MOL for NP0019632 (Donghaesulfin B)

3D MOL for NP0019632 (Donghaesulfin B)

3D SDF for NP0019632 (Donghaesulfin B)

3D-SDF for NP0019632 (Donghaesulfin B)

PDB for NP0019632 (Donghaesulfin B)

3D PDB for NP0019632 (Donghaesulfin B)

SMILES for NP0019632 (Donghaesulfin B)

INCHI for NP0019632 (Donghaesulfin B)

Structure for NP0019632 (Donghaesulfin B)

3D Structure for NP0019632 (Donghaesulfin B)