NP-MRD: Showing NP-Card for N05WA963D (NP0009749)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:19:11 UTC

Updated at

2021-07-15 17:04:08 UTC

NP-MRD ID

NP0009749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N05WA963D

Provided By

NPAtlas

Description

N05WA963D belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. N05WA963D is found in Streptomyces. Based on a literature review very few articles have been published on N05WA963D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

 93 99  0  0  0  0            999 V2000
   -8.2167    4.7413   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4882    3.9718   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    2.9198   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729    2.5637   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    1.5085   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    0.7988    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    1.1690    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0519    2.2420    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2473    2.5262    1.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9332    1.1849    2.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2840    1.3614    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0035    0.4974    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0720    0.3523    3.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6373    0.5355    2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    0.1717    3.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -0.3158    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247   -0.9808    2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.6888    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.7355    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.1217    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4540   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.8054   -1.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1725   -2.8320   -0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5093   -3.0333   -1.5315 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2974   -3.4220   -2.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.7002   -1.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5190   -1.7362   -1.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.1895   -0.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1903   -0.1181   -1.6213 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6529   -0.5289   -1.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1338   -0.8704   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4351    0.2649    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940    0.2972    0.8272 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8680    0.3154    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    1.0619    2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    1.8752    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    2.7889    2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7130    1.5708    0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6817    0.4059    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    1.2963    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.6977    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3700   -0.9815    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -2.2279   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.7610   -2.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2550   -1.1442   -3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.6408   -1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.4082   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.3040   -2.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -0.0238   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    1.0842   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    1.7102   -2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7147    5.7474   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200    4.1978   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    4.9344   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784    3.0936   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9233    3.1285    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0283    3.0755    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9103    1.9837    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8075    0.3997    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1614    1.8283    3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7140    1.0974    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020   -0.7134    2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2381    0.6159    4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -2.2569    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -2.9369    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.2323   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.4985    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.8070   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -3.8023   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -3.9703   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.2779   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.8255   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.7905   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    0.1716   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -1.4462   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.2392   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527   -1.5030   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222   -0.6657    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597   -0.3173    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774    1.0534    4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144    2.4647    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5283    0.4841    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    0.4777   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2222   -0.5752    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -2.5712    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.5188    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.1199    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.0711    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.2719   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.1995   -4.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -1.6085   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -1.7487   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.2488   -3.1093 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
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  8  3  1  0  0  0  0
 49 18  1  0  0  0  0
 50  5  1  0  0  0  0
 14  7  1  0  0  0  0
 46 22  1  0  0  0  0
 43 28  1  0  0  0  0
 40 33  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  4 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  0  0  0  0
 22 66  1  6  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  1  0  0  0
 25 70  1  0  0  0  0
 26 71  1  1  0  0  0
 28 72  1  1  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  6  0  0  0
 33 78  1  6  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 38 81  1  6  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 41 85  1  1  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 44 89  1  6  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 45 92  1  0  0  0  0
 48 93  1  0  0  0  0
M  END

     RDKit          3D

 93 99  0  0  0  0  0  0  0  0999 V2000
   -8.2167    4.7413   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4882    3.9718   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    2.9198   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729    2.5637   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    1.5085   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    0.7988    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    1.1690    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0519    2.2420    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2473    2.5262    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9332    1.1849    2.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2840    1.3614    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0035    0.4974    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0720    0.3523    3.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6373    0.5355    2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    0.1717    3.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -0.3158    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247   -0.9808    2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.6888    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.7355    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.1217    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4540   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.8054   -1.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1725   -2.8320   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -3.0333   -1.5315 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2974   -3.4220   -2.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.7002   -1.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5190   -1.7362   -1.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.1895   -0.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1903   -0.1181   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -0.5289   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -0.8704   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4351    0.2649    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940    0.2972    0.8272 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8680    0.3154    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    1.0619    2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    1.8752    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    2.7889    2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7130    1.5708    0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6817    0.4059    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    1.2963    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.6977    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3700   -0.9815    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -2.2279   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.7610   -2.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2550   -1.1442   -3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.6408   -1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.4082   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.3040   -2.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -0.0238   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    1.0842   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    1.7102   -2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7147    5.7474   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200    4.1978   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    4.9344   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784    3.0936   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9233    3.1285    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0283    3.0755    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9103    1.9837    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8075    0.3997    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1614    1.8283    3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7140    1.0974    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020   -0.7134    2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2381    0.6159    4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -2.2569    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -2.9369    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.2323   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.4985    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.8070   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -3.8023   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -3.9703   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.2779   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.8255   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.7905   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    0.1716   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -1.4462   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.2392   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527   -1.5030   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222   -0.6657    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597   -0.3173    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774    1.0534    4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144    2.4647    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5283    0.4841    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    0.4777   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2222   -0.5752    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -2.5712    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.5188    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.1199    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.0711    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.2719   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.1995   -4.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -1.6085   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -1.7487   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.2488   -3.1093 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
 10 12  1  6
 10 13  1  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 31 41  1  0
 41 42  1  0
 41 43  1  0
 26 44  1  0
 44 45  1  0
 44 46  1  0
 21 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  2  0
  8  3  1  0
 49 18  1  0
 50  5  1  0
 14  7  1  0
 46 22  1  0
 43 28  1  0
 40 33  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  9 56  1  0
  9 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 19 64  1  0
 20 65  1  0
 22 66  1  6
 23 67  1  0
 23 68  1  0
 24 69  1  1
 25 70  1  0
 26 71  1  1
 28 72  1  1
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 33 78  1  6
 34 79  1  0
 35 80  1  0
 38 81  1  6
 39 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  1
 42 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  6
 45 90  1  0
 45 91  1  0
 45 92  1  0
 48 93  1  0
M  END


  Mrv1652307012120343D          

 93 99  0  0  0  0            999 V2000
   -8.2167    4.7413   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4882    3.9718   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    2.9198   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729    2.5637   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    1.5085   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    0.7988    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    1.1690    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0519    2.2420    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2473    2.5262    1.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9332    1.1849    2.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2840    1.3614    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0035    0.4974    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0720    0.3523    3.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6373    0.5355    2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    0.1717    3.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -0.3158    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247   -0.9808    2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.6888    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.7355    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.1217    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4540   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.8054   -1.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1725   -2.8320   -0.8814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5093   -3.0333   -1.5315 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2974   -3.4220   -2.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.7002   -1.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5190   -1.7362   -1.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.1895   -0.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1903   -0.1181   -1.6213 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6529   -0.5289   -1.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1338   -0.8704   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4351    0.2649    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940    0.2972    0.8272 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8680    0.3154    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    1.0619    2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    1.8752    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    2.7889    2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7130    1.5708    0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6817    0.4059    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    1.2963    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.6977    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3700   -0.9815    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -2.2279   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.7610   -2.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2550   -1.1442   -3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.6408   -1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.4082   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.3040   -2.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -0.0238   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    1.0842   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    1.7102   -2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7147    5.7474   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200    4.1978   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    4.9344   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784    3.0936   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9233    3.1285    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0283    3.0755    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9103    1.9837    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8075    0.3997    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1614    1.8283    3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7140    1.0974    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020   -0.7134    2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2381    0.6159    4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -2.2569    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -2.9369    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.2323   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.4985    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.8070   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -3.8023   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -3.9703   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.2779   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.8255   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.7905   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    0.1716   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -1.4462   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.2392   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527   -1.5030   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222   -0.6657    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597   -0.3173    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774    1.0534    4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144    2.4647    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5283    0.4841    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    0.4777   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2222   -0.5752    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -2.5712    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.5188    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.1199    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.0711    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.2719   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.1995   -4.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -1.6085   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -1.7487   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.2488   -3.1093 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
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  8  3  1  0  0  0  0
 49 18  1  0  0  0  0
 50  5  1  0  0  0  0
 14  7  1  0  0  0  0
 46 22  1  0  0  0  0
 43 28  1  0  0  0  0
 40 33  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  4 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  0  0  0  0
 22 66  1  6  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  1  0  0  0
 25 70  1  0  0  0  0
 26 71  1  1  0  0  0
 28 72  1  1  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  6  0  0  0
 33 78  1  6  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 38 81  1  6  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 41 85  1  1  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 44 89  1  6  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 45 92  1  0  0  0  0
 48 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C(=O)C([H])=C4[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C1([H])[H])C1=C(C(OC([H])([H])[H])=C3[H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O13/c1-16-23(39)8-10-29(48-16)50-26-9-11-30(49-17(26)2)51-37-18(3)47-28(13-24(37)40)19-6-7-20-33(34(19)42)36(44)21-12-27(46-5)22-14-38(4,45)15-25(41)31(22)32(21)35(20)43/h6-8,10,12,16-18,24,26,28-30,37,40,42,45H,9,11,13-15H2,1-5H3/t16-,17-,18-,24-,26-,28+,29-,30-,37+,38-/m1/s1

> <INCHI_KEY>
RJSDJAHVRVFSLU-ZGIZWTHSSA-N

> <FORMULA>
C38H42O13

> <MOLECULAR_WEIGHT>
706.741

> <EXACT_MASS>
706.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.99881760731637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3,8-dihydroxy-9-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,5R,6R)-6-methyl-5-{[(2S,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-5-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.0094988853333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.676116655189833

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.393096046281265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.95828758857274

> <JCHEM_POLAR_SURFACE_AREA>
184.34999999999997

> <JCHEM_REFRACTIVITY>
181.55650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3,8-dihydroxy-9-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,5R,6R)-6-methyl-5-{[(2S,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-5-methoxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 99  0  0  0  0  0  0  0  0999 V2000
   -8.2167    4.7413   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4882    3.9718   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    2.9198   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729    2.5637   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    1.5085   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    0.7988    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    1.1690    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0519    2.2420    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2473    2.5262    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9332    1.1849    2.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2840    1.3614    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0035    0.4974    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0720    0.3523    3.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6373    0.5355    2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    0.1717    3.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -0.3158    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247   -0.9808    2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.6888    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.7355    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.1217    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4540   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.8054   -1.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1725   -2.8320   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -3.0333   -1.5315 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2974   -3.4220   -2.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.7002   -1.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5190   -1.7362   -1.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.1895   -0.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1903   -0.1181   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -0.5289   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -0.8704   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4351    0.2649    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940    0.2972    0.8272 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8680    0.3154    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    1.0619    2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    1.8752    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    2.7889    2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7130    1.5708    0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6817    0.4059    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    1.2963    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.6977    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3700   -0.9815    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -2.2279   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.7610   -2.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2550   -1.1442   -3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.6408   -1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.4082   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.3040   -2.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -0.0238   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    1.0842   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    1.7102   -2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7147    5.7474   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200    4.1978   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    4.9344   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784    3.0936   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9233    3.1285    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0283    3.0755    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9103    1.9837    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8075    0.3997    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1614    1.8283    3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7140    1.0974    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020   -0.7134    2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2381    0.6159    4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -2.2569    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -2.9369    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.2323   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.4985    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.8070   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -3.8023   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -3.9703   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.2779   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.8255   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.7905   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    0.1716   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -1.4462   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.2392   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527   -1.5030   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222   -0.6657    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597   -0.3173    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774    1.0534    4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144    2.4647    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5283    0.4841    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    0.4777   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2222   -0.5752    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -2.5712    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.5188    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.1199    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.0711    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.2719   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.1995   -4.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -1.6085   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -1.7487   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.2488   -3.1093 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
 10 12  1  6
 10 13  1  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 31 41  1  0
 41 42  1  0
 41 43  1  0
 26 44  1  0
 44 45  1  0
 44 46  1  0
 21 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  2  0
  8  3  1  0
 49 18  1  0
 50  5  1  0
 14  7  1  0
 46 22  1  0
 43 28  1  0
 40 33  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  9 56  1  0
  9 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 19 64  1  0
 20 65  1  0
 22 66  1  6
 23 67  1  0
 23 68  1  0
 24 69  1  1
 25 70  1  0
 26 71  1  1
 28 72  1  1
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 33 78  1  6
 34 79  1  0
 35 80  1  0
 38 81  1  6
 39 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  1
 42 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  6
 45 90  1  0
 45 91  1  0
 45 92  1  0
 48 93  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      -8.217   4.741  -1.640  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.488   3.972  -0.491  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.700   2.920  -0.074  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.573   2.564  -0.797  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.803   1.508  -0.361  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.164   0.799   0.811  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.280   1.169   1.513  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.052   2.242   1.055  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.247   2.526   1.903  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.933   1.185   2.145  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.284   1.361   2.770  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.004   0.497   0.940  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.072   0.352   3.081  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.637   0.536   2.772  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.764   0.172   3.553  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.361  -0.316   1.267  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.625  -0.981   2.265  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.165  -0.689   0.498  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.402  -1.736   0.949  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.241  -2.122   0.258  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.864  -1.454  -0.871  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.617  -1.805  -1.630  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.173  -2.832  -0.881  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.509  -3.033  -1.532  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.297  -3.422  -2.857  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.210  -1.700  -1.557  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.519  -1.736  -1.964  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.352  -1.190  -0.994  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.190  -0.118  -1.621  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.653  -0.529  -1.691  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.134  -0.870  -0.306  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.435   0.265   0.438  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.794   0.297   0.827  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.868   0.315   2.272  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.747   1.062   2.914  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.650   1.875   2.127  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.342   2.789   2.651  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.713   1.571   0.671  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.682   0.406   0.471  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.474   1.296   0.153  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.111  -1.698   0.393  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.370  -0.982   1.487  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.157  -2.228  -0.490  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.333  -0.761  -2.393  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.255  -1.144  -3.835  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.085  -0.641  -1.859  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.622  -0.408  -1.328  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.319   0.304  -2.441  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.788  -0.024  -0.629  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.610   1.084  -1.069  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.265   1.710  -2.126  0.00  0.00           O+0
HETATM   52  H   UNK     0      -8.715   5.747  -1.587  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.620   4.198  -2.516  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.124   4.934  -1.734  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.278   3.094  -1.698  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.923   3.128   1.246  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.028   3.075   2.817  0.00  0.00           H+0
HETATM   58  H   UNK     0     -11.910   1.984   2.090  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.807   0.400   2.896  0.00  0.00           H+0
HETATM   60  H   UNK     0     -11.161   1.828   3.770  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.714   1.097   0.188  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.402  -0.713   2.941  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.238   0.616   4.138  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.697  -2.257   1.831  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.639  -2.937   0.601  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.893  -2.232  -2.617  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.389  -2.498   0.179  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.388  -3.807  -0.800  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.120  -3.802  -0.990  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.036  -3.970  -3.216  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.122  -1.278  -0.501  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.712  -0.826  -0.165  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.128   0.791  -0.994  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.801   0.172  -2.620  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.720  -1.446  -2.311  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.265   0.239  -2.186  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.053  -1.503  -0.444  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.222  -0.666   0.436  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.160  -0.317   2.855  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.777   1.053   4.014  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.114   2.465   0.156  0.00  0.00           H+0
HETATM   82  H   UNK     0      12.528   0.484   1.216  0.00  0.00           H+0
HETATM   83  H   UNK     0      12.170   0.478  -0.512  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.222  -0.575   0.680  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.616  -2.571   0.870  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.401  -1.519   1.624  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.910  -1.120   2.453  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.159   0.071   1.280  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.801   0.272  -2.364  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.156  -0.200  -4.436  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.231  -1.609  -4.111  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.383  -1.749  -4.119  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.613   0.249  -3.109  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10   56   57                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   58   59   60                                             
CONECT   12   10   61                                                       
CONECT   13   10   14   62   63                                             
CONECT   14   13   15    7                                                  
CONECT   15   14                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   49                                                  
CONECT   19   18   20   64                                                  
CONECT   20   19   21   65                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   23   46   66                                             
CONECT   23   22   24   67   68                                             
CONECT   24   23   25   26   69                                             
CONECT   25   24   70                                                       
CONECT   26   24   27   44   71                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   43   72                                             
CONECT   29   28   30   73   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   30   32   41   77                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   40   78                                             
CONECT   34   33   35   79                                                  
CONECT   35   34   36   80                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   81                                             
CONECT   39   38   82   83   84                                             
CONECT   40   38   33                                                       
CONECT   41   31   42   43   85                                             
CONECT   42   41   86   87   88                                             
CONECT   43   41   28                                                       
CONECT   44   26   45   46   89                                             
CONECT   45   44   90   91   92                                             
CONECT   46   44   22                                                       
CONECT   47   21   48   49                                                  
CONECT   48   47   93                                                       
CONECT   49   47   50   18                                                  
CONECT   50   49   51    5                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    4                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   45                                                            
CONECT   92   45                                                            
CONECT   93   48                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  198    0
END

RDKit          3D

93 99  0  0  0  0  0  0  0  0999 V2000
   -8.2167    4.7413   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4882    3.9718   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    2.9198   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729    2.5637   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    1.5085   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    0.7988    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    1.1690    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0519    2.2420    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2473    2.5262    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9332    1.1849    2.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2840    1.3614    2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0035    0.4974    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0720    0.3523    3.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6373    0.5355    2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    0.1717    3.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -0.3158    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247   -0.9808    2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.6888    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.7355    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.1217    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4540   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.8054   -1.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1725   -2.8320   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -3.0333   -1.5315 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2974   -3.4220   -2.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.7002   -1.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5190   -1.7362   -1.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.1895   -0.9935 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1903   -0.1181   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -0.5289   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -0.8704   -0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4351    0.2649    0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940    0.2972    0.8272 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8680    0.3154    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7474    1.0619    2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    1.8752    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    2.7889    2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7130    1.5708    0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6817    0.4059    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    1.2963    0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.6977    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3700   -0.9815    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -2.2279   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.7610   -2.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2550   -1.1442   -3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.6408   -1.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.4082   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.3040   -2.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -0.0238   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    1.0842   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    1.7102   -2.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7147    5.7474   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200    4.1978   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    4.9344   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784    3.0936   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9233    3.1285    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0283    3.0755    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9103    1.9837    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8075    0.3997    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1614    1.8283    3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7140    1.0974    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020   -0.7134    2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2381    0.6159    4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -2.2569    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -2.9369    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -2.2323   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.4985    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.8070   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -3.8023   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -3.9703   -3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.2779   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.8255   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.7905   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    0.1716   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -1.4462   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.2392   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527   -1.5030   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222   -0.6657    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597   -0.3173    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774    1.0534    4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144    2.4647    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5283    0.4841    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    0.4777   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2222   -0.5752    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -2.5712    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.5188    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -1.1199    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.0711    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.2719   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.1995   -4.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -1.6085   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -1.7487   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.2488   -3.1093 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
 10 12  1  6
 10 13  1  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 31 41  1  0
 41 42  1  0
 41 43  1  0
 26 44  1  0
 44 45  1  0
 44 46  1  0
 21 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  2  0
  8  3  1  0
 49 18  1  0
 50  5  1  0
 14  7  1  0
 46 22  1  0
 43 28  1  0
 40 33  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  9 56  1  0
  9 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 19 64  1  0
 20 65  1  0
 22 66  1  6
 23 67  1  0
 23 68  1  0
 24 69  1  1
 25 70  1  0
 26 71  1  1
 28 72  1  1
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 33 78  1  6
 34 79  1  0
 35 80  1  0
 38 81  1  6
 39 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  1
 42 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  6
 45 90  1  0
 45 91  1  0
 45 92  1  0
 48 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₃

Average Mass

706.7410 Da

Monoisotopic Mass

706.26254 Da

IUPAC Name

(3R)-3,8-dihydroxy-9-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,5R,6R)-6-methyl-5-{[(2S,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-5-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione

Traditional Name

(3R)-3,8-dihydroxy-9-[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,5R,6R)-6-methyl-5-{[(2S,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-5-methoxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

COC1=C2C[C@@](C)(O)CC(=O)C2=C2C(=O)C3=C(C(O)=C(C=C3)C3CC(O)C(OC4CCC(OC5OC(C)C(=O)C=C5)C(C)O4)C(C)O3)C(=O)C2=C1

InChI Identifier

InChI=1S/C38H42O13/c1-16-23(39)8-10-29(48-16)50-26-9-11-30(49-17(26)2)51-37-18(3)47-28(13-24(37)40)19-6-7-20-33(34(19)42)36(44)21-12-27(46-5)22-14-38(4,45)15-25(41)31(22)32(21)35(20)43/h6-8,10,12,16-18,24,26,28-30,37,40,42,45H,9,11,13-15H2,1-5H3/t16?,17?,18?,24?,26?,28?,29?,30?,37?,38-/m1/s1

InChI Key

RJSDJAHVRVFSLU-ZGIZWTHSSA-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	21285963

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
9,10-anthraquinone
Anthraquinone
Phenanthrol
Anthracene
Phenanthrene
Tetralin
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Dihydropyranone
Pyran
Benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Acetal
Dialkyl ether
Ether
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.01	ALOGPS
logP	4.01	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	184.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	181.56 m³·mol⁻¹	ChemAxon
Polarizability	76 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006530

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N05WA963D (NP0009749)

MOL for NP0009749 (N05WA963D)

3D MOL for NP0009749 (N05WA963D)

3D SDF for NP0009749 (N05WA963D)

3D-SDF for NP0009749 (N05WA963D)

PDB for NP0009749 (N05WA963D)

3D PDB for NP0009749 (N05WA963D)

SMILES for NP0009749 (N05WA963D)

INCHI for NP0009749 (N05WA963D)

Structure for NP0009749 (N05WA963D)

3D Structure for NP0009749 (N05WA963D)