NP-MRD: Showing NP-Card for Respinomycin B (NP0022879)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:02:24 UTC

Updated at

2021-07-15 17:40:14 UTC

NP-MRD ID

NP0022879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Respinomycin B

Provided By

NPAtlas

Description

Respinomycin B is found in Streptomyces and Streptomyces xanthocidicus. Based on a literature review very few articles have been published on (1S,11R,12R,13R,21S,22S,23R,24S)-13-[(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy]-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]Pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108113D          

 93 99  0  0  0  0            999 V2000
    6.0820    1.1113    3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -0.0636    3.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -0.9447    2.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2243   -1.4640    2.5481 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0460   -2.0489    3.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -2.4930    1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8387   -2.1369    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.2418   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.9442   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -0.0535   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.4873   -2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.1878   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.6962   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.0394   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.8410    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -0.4327   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.4350   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.0157   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.6999   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.1860   -1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.7614   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.6254   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -0.4258   -1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7080    0.5107   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.0110    0.6039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4307    0.2165    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    1.3815    1.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5301    2.6273    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.5884    2.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9328    1.3312    3.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    0.5004    3.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5464   -0.8220    3.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.9146    3.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.5150    1.6939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8571    1.8490    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    2.0108    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.6590   -2.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3588   -0.0551   -2.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.9915   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.0105   -3.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6934    0.4989   -4.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -0.9305   -4.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.2299   -3.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1607    0.7790   -2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.5710   -3.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -1.5108    0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6508   -1.8873   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -2.6649    0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.4809    1.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6080    0.7708    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.9269    4.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    1.7775    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.7343    4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -0.1644    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -1.8816    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -0.6364    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -2.5004    4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -3.4846    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    0.1772   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    1.1692   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    1.6989   -4.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.9668    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.4021   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -1.1275    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    1.3550    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    2.4098   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    3.0043    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    3.4582    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    2.5926    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913    1.8338    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -1.1034    4.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.6868    3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -1.6283    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.1669    4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.1145    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    1.6698    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    3.0924    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.3908    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -1.7470   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -1.7601   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3483   -0.5555   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785   -1.5511   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    1.4867   -4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -0.2630   -5.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    0.6838   -5.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.6257   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699    1.9668   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.6694   -4.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -2.0812   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -1.0085   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -2.7118   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -0.4895    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    1.3950    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  6  0  0  0
 40 43  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  2  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49  3  1  0  0  0  0
 48  6  1  0  0  0  0
 13  8  1  0  0  0  0
 21 16  1  0  0  0  0
 34 25  1  0  0  0  0
 44 12  1  0  0  0  0
 43 19  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  1  0  0  0
  4 56  1  6  0  0  0
  5 57  1  0  0  0  0
  6 58  1  1  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 18 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  1  0  0  0
 25 64  1  6  0  0  0
 27 65  1  1  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  6  0  0  0
 30 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  1  0  0  0
 36 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
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 49 92  1  1  0  0  0
 50 93  1  0  0  0  0
M  END

     RDKit          3D

 93 99  0  0  0  0  0  0  0  0999 V2000
    6.0820    1.1113    3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -0.0636    3.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -0.9447    2.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2243   -1.4640    2.5481 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0460   -2.0489    3.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -2.4930    1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8387   -2.1369    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.2418   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.9442   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -0.0535   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.4873   -2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.1878   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.6962   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.0394   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.8410    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -0.4327   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.4350   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.0157   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.6999   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.1860   -1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.7614   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.6254   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -0.4258   -1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7080    0.5107   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.0110    0.6039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4307    0.2165    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    1.3815    1.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5301    2.6273    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.5884    2.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9328    1.3312    3.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    0.5004    3.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5464   -0.8220    3.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.9146    3.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.5150    1.6939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8571    1.8490    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    2.0108    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.6590   -2.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3588   -0.0551   -2.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.9915   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.0105   -3.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6934    0.4989   -4.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -0.9305   -4.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.2299   -3.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.7790   -2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.5710   -3.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -1.5108    0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6508   -1.8873   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -2.6649    0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.4809    1.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6080    0.7708    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.9269    4.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    1.7775    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.7343    4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -0.1644    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -1.8816    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -0.6364    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -2.5004    4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -3.4846    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    0.1772   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    1.1692   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    1.6989   -4.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.9668    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.4021   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -1.1275    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    1.3550    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    2.4098   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    3.0043    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    3.4582    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    2.5926    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913    1.8338    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -1.1034    4.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.6868    3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -1.6283    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.1669    4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.1145    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    1.6698    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    3.0924    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.3908    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -1.7470   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -1.7601   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3483   -0.5555   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785   -1.5511   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    1.4867   -4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -0.2630   -5.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    0.6838   -5.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.6257   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699    1.9668   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.6694   -4.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -2.0812   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -1.0085   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -2.7118   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -0.4895    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    1.3950    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  6
 40 43  1  0
 17 44  1  0
 44 45  2  0
  9 46  1  0
 46 47  1  6
 46 48  1  0
 46 49  1  0
 49 50  1  0
 49  3  1  0
 48  6  1  0
 13  8  1  0
 21 16  1  0
 34 25  1  0
 44 12  1  0
 43 19  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  1
  4 56  1  6
  5 57  1  0
  6 58  1  1
 10 59  1  0
 11 60  1  0
 18 61  1  0
 22 62  1  0
 23 63  1  1
 25 64  1  6
 27 65  1  1
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  6
 30 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  1
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  6
 39 80  1  0
 39 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 49 92  1  1
 50 93  1  0
M  END


  Mrv1652307042108113D          

 93 99  0  0  0  0            999 V2000
    6.0820    1.1113    3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -0.0636    3.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -0.9447    2.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2243   -1.4640    2.5481 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0460   -2.0489    3.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -2.4930    1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8387   -2.1369    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.2418   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.9442   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -0.0535   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.4873   -2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.1878   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.6962   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.0394   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.8410    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -0.4327   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.4350   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.0157   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.6999   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.1860   -1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.7614   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.6254   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -0.4258   -1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7080    0.5107   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.0110    0.6039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4307    0.2165    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    1.3815    1.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5301    2.6273    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.5884    2.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9328    1.3312    3.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    0.5004    3.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5464   -0.8220    3.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.9146    3.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.5150    1.6939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8571    1.8490    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    2.0108    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.6590   -2.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3588   -0.0551   -2.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.9915   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.0105   -3.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6934    0.4989   -4.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -0.9305   -4.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.2299   -3.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1607    0.7790   -2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.5710   -3.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -1.5108    0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6508   -1.8873   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -2.6649    0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.4809    1.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6080    0.7708    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.9269    4.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    1.7775    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.7343    4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -0.1644    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -1.8816    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -0.6364    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -2.5004    4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -3.4846    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    0.1772   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    1.1692   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    1.6989   -4.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.9668    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.4021   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -1.1275    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    1.3550    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    2.4098   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    3.0043    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    3.4582    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    2.5926    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913    1.8338    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -1.1034    4.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.6868    3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -1.6283    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.1669    4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.1145    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    1.6698    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    3.0924    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.3908    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -1.7470   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -1.7601   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3483   -0.5555   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785   -1.5511   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    1.4867   -4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -0.2630   -5.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    0.6838   -5.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.6257   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699    1.9668   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.6694   -4.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -2.0812   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -1.0085   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -2.7118   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -0.4895    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    1.3950    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  6  0  0  0
 40 43  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  2  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49  3  1  0  0  0  0
 48  6  1  0  0  0  0
 13  8  1  0  0  0  0
 21 16  1  0  0  0  0
 34 25  1  0  0  0  0
 44 12  1  0  0  0  0
 43 19  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  1  0  0  0
  4 56  1  6  0  0  0
  5 57  1  0  0  0  0
  6 58  1  1  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 18 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  1  0  0  0
 25 64  1  6  0  0  0
 27 65  1  1  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  6  0  0  0
 30 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  1  0  0  0
 36 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
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 49 92  1  1  0  0  0
 50 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C3=C1C(=O)C1=C(C([H])=C([H])C4=C1O[C@@]1([H])O[C@]4(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(N([H])C([H])([H])[H])[C@]1([H])O[H])C3=O)C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]2([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H43NO14/c1-12-27(41)34(3,44)30(46-7)32(47-12)49-26-17-13(11-33(2,43)29(26)45-6)10-15-18(22(17)38)23(39)19-14(21(15)37)8-9-16-25(19)48-31-24(40)20(36-5)28(42)35(16,4)50-31/h8-10,12,20,24,26-32,36,38,40-44H,11H2,1-7H3/t12-,20+,24+,26-,27-,28+,29-,30-,31+,32+,33-,34+,35+/m1/s1

> <INCHI_KEY>
HXEWDKDWENRZME-BJKYIISASA-N

> <FORMULA>
C35H43NO14

> <MOLECULAR_WEIGHT>
701.722

> <EXACT_MASS>
701.268355069

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.3617018546881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,11R,12R,13R,21S,22S,23R,24S)-13-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.1263459219309411

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.299271539457278

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6713704645799945

> <JCHEM_PKA_STRONGEST_BASIC>
8.467002281562541

> <JCHEM_POLAR_SURFACE_AREA>
222.92999999999995

> <JCHEM_REFRACTIVITY>
171.9589

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,11R,12R,13R,21S,22S,23R,24S)-13-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 99  0  0  0  0  0  0  0  0999 V2000
    6.0820    1.1113    3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -0.0636    3.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -0.9447    2.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2243   -1.4640    2.5481 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0460   -2.0489    3.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -2.4930    1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8387   -2.1369    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.2418   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.9442   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -0.0535   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.4873   -2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.1878   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.6962   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.0394   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.8410    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -0.4327   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.4350   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.0157   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.6999   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.1860   -1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.7614   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.6254   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -0.4258   -1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7080    0.5107   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.0110    0.6039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4307    0.2165    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    1.3815    1.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5301    2.6273    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.5884    2.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9328    1.3312    3.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    0.5004    3.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5464   -0.8220    3.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.9146    3.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.5150    1.6939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8571    1.8490    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    2.0108    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.6590   -2.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3588   -0.0551   -2.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.9915   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.0105   -3.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6934    0.4989   -4.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -0.9305   -4.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.2299   -3.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.7790   -2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.5710   -3.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -1.5108    0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6508   -1.8873   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -2.6649    0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.4809    1.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6080    0.7708    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.9269    4.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    1.7775    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.7343    4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -0.1644    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -1.8816    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -0.6364    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -2.5004    4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -3.4846    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    0.1772   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    1.1692   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    1.6989   -4.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.9668    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.4021   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -1.1275    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    1.3550    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    2.4098   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    3.0043    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    3.4582    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    2.5926    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913    1.8338    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -1.1034    4.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.6868    3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -1.6283    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.1669    4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.1145    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    1.6698    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    3.0924    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.3908    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -1.7470   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -1.7601   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3483   -0.5555   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785   -1.5511   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    1.4867   -4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -0.2630   -5.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    0.6838   -5.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.6257   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699    1.9668   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.6694   -4.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -2.0812   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -1.0085   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -2.7118   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -0.4895    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    1.3950    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  6
 40 43  1  0
 17 44  1  0
 44 45  2  0
  9 46  1  0
 46 47  1  6
 46 48  1  0
 46 49  1  0
 49 50  1  0
 49  3  1  0
 48  6  1  0
 13  8  1  0
 21 16  1  0
 34 25  1  0
 44 12  1  0
 43 19  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  1
  4 56  1  6
  5 57  1  0
  6 58  1  1
 10 59  1  0
 11 60  1  0
 18 61  1  0
 22 62  1  0
 23 63  1  1
 25 64  1  6
 27 65  1  1
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  6
 30 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  1
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  6
 39 80  1  0
 39 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 49 92  1  1
 50 93  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       6.082   1.111   3.657  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.852  -0.064   3.561  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668  -0.945   2.483  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.224  -1.464   2.548  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.046  -2.049   3.813  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.958  -2.493   1.505  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.839  -2.137   0.678  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.070  -1.242  -0.387  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.382  -0.944  -0.666  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.603  -0.054  -1.728  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.557   0.487  -2.445  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.256   0.188  -2.162  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.027  -0.696  -1.109  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.660  -1.039  -0.751  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.417  -1.841   0.200  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.550  -0.433  -1.521  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.787   0.435  -2.553  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.252   1.016  -3.260  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.517   0.700  -2.899  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.797  -0.186  -1.845  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.750  -0.761  -1.147  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.921  -1.625  -0.123  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.175  -0.426  -1.491  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.708   0.511  -0.596  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.126  -0.011   0.604  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.431   0.217   0.929  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.677   1.381   1.576  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.530   2.627   0.705  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.023   1.588   2.899  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.933   1.331   3.916  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.952   0.500   3.040  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.546  -0.822   3.380  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.053   0.915   3.996  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.225   0.515   1.694  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.857   1.849   1.506  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.487   2.011   1.532  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.093  -0.659  -2.652  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.359  -0.055  -2.381  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.389  -0.992  -2.420  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.612   0.011  -3.896  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.693   0.499  -4.822  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.874  -0.931  -4.650  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.747   1.230  -3.579  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.161   0.779  -2.914  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.352   1.571  -3.858  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.513  -1.511   0.111  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.651  -1.887  -0.839  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.100  -2.665   0.731  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.036  -0.481   1.123  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.608   0.771   0.767  0.00  0.00           O+0
HETATM   51  H   UNK     0       5.046   0.927   4.079  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.048   1.778   2.789  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.552   1.734   4.484  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.656  -0.164   4.174  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.287  -1.882   2.665  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.519  -0.636   2.449  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.910  -2.500   4.075  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.745  -3.485   1.958  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.629   0.177  -1.945  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.772   1.169  -3.259  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.067   1.699  -4.076  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.756  -1.967   0.266  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.227  -1.402  -0.901  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.910  -1.127   0.579  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.802   1.355   1.808  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.024   2.410  -0.253  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.539   3.004   0.444  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.060   3.458   1.285  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.563   2.593   3.006  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.791   1.834   3.808  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.246  -1.103   4.410  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.668  -0.687   3.366  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.327  -1.628   2.654  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.914   0.167   4.657  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.338  -0.115   1.795  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.086   1.670   2.530  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.219   3.092   1.375  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.003   1.391   0.782  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.253  -1.747  -2.841  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.142  -1.760  -1.626  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.348  -0.556  -2.063  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.479  -1.551  -3.347  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.112   1.487  -4.552  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.452  -0.263  -5.083  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.161   0.684  -5.808  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.920  -0.626  -4.764  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.270   1.967  -2.982  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.434   1.669  -4.534  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.234  -2.081  -1.826  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.353  -1.008  -0.939  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.257  -2.712  -0.415  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.152  -0.490   1.048  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.284   1.395   0.467  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54                                                  
CONECT    3    2    4   49   55                                             
CONECT    4    3    5    6   56                                             
CONECT    5    4   57                                                       
CONECT    6    4    7   48   58                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   46                                                  
CONECT   10    9   11   59                                                  
CONECT   11   10   12   60                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   19   61                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   62                                                       
CONECT   23   20   24   37   63                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   34   64                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29   65                                             
CONECT   28   27   66   67   68                                             
CONECT   29   27   30   31   69                                             
CONECT   30   29   70                                                       
CONECT   31   29   32   33   34                                             
CONECT   32   31   71   72   73                                             
CONECT   33   31   74                                                       
CONECT   34   31   35   25   75                                             
CONECT   35   34   36                                                       
CONECT   36   35   76   77   78                                             
CONECT   37   23   38   40   79                                             
CONECT   38   37   39                                                       
CONECT   39   38   80   81   82                                             
CONECT   40   37   41   42   43                                             
CONECT   41   40   83   84   85                                             
CONECT   42   40   86                                                       
CONECT   43   40   19   87   88                                             
CONECT   44   17   45   12                                                  
CONECT   45   44                                                            
CONECT   46    9   47   48   49                                             
CONECT   47   46   89   90   91                                             
CONECT   48   46    6                                                       
CONECT   49   46   50    3   92                                             
CONECT   50   49   93                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   47                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   49                                                            
CONECT   93   50                                                            
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
    6.0820    1.1113    3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -0.0636    3.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -0.9447    2.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2243   -1.4640    2.5481 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0460   -2.0489    3.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -2.4930    1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8387   -2.1369    0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.2418   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -0.9442   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -0.0535   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.4873   -2.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.1878   -2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.6962   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.0394   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.8410    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -0.4327   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.4350   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.0157   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.6999   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.1860   -1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.7614   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.6254   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -0.4258   -1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7080    0.5107   -0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.0110    0.6039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4307    0.2165    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    1.3815    1.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5301    2.6273    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.5884    2.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9328    1.3312    3.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    0.5004    3.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5464   -0.8220    3.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.9146    3.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.5150    1.6939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8571    1.8490    1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    2.0108    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.6590   -2.6520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3588   -0.0551   -2.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.9915   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.0105   -3.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6934    0.4989   -4.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -0.9305   -4.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    1.2299   -3.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.7790   -2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.5710   -3.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -1.5108    0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6508   -1.8873   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -2.6649    0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -0.4809    1.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6080    0.7708    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    0.9269    4.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    1.7775    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.7343    4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559   -0.1644    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -1.8816    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -0.6364    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -2.5004    4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -3.4846    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    0.1772   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    1.1692   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    1.6989   -4.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.9668    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.4021   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -1.1275    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    1.3550    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    2.4098   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    3.0043    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    3.4582    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    2.5926    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913    1.8338    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -1.1034    4.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.6868    3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -1.6283    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.1669    4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.1145    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    1.6698    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    3.0924    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.3908    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -1.7470   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -1.7601   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3483   -0.5555   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785   -1.5511   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    1.4867   -4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -0.2630   -5.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    0.6838   -5.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.6257   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699    1.9668   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.6694   -4.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -2.0812   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -1.0085   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -2.7118   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525   -0.4895    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    1.3950    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  6
 40 43  1  0
 17 44  1  0
 44 45  2  0
  9 46  1  0
 46 47  1  6
 46 48  1  0
 46 49  1  0
 49 50  1  0
 49  3  1  0
 48  6  1  0
 13  8  1  0
 21 16  1  0
 34 25  1  0
 44 12  1  0
 43 19  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  1
  4 56  1  6
  5 57  1  0
  6 58  1  1
 10 59  1  0
 11 60  1  0
 18 61  1  0
 22 62  1  0
 23 63  1  1
 25 64  1  6
 27 65  1  1
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  6
 30 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  1
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  6
 39 80  1  0
 39 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 49 92  1  1
 50 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃NO₁₄

Average Mass

701.7220 Da

Monoisotopic Mass

701.26836 Da

IUPAC Name

(1S,11R,12R,13R,21S,22S,23R,24S)-13-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H]1[C@H](O)[C@H]2OC3=C(C=CC4=C3C(=O)C3=C(O)C5=C(C[C@@](C)(O)[C@H](OC)[C@@H]5OC5OC(C)C(O)C(C)(O)C5OC)C=C3C4=O)[C@](C)(O2)[C@H]1O

InChI Identifier

InChI=1S/C35H43NO14/c1-12-27(41)34(3,44)30(46-7)32(47-12)49-26-17-13(11-33(2,43)29(26)45-6)10-15-18(22(17)38)23(39)19-14(21(15)37)8-9-16-25(19)48-31-24(40)20(36-5)28(42)35(16,4)50-31/h8-10,12,20,24,26-32,36,38,40-44H,11H2,1-7H3/t12?,20-,24-,26+,27?,28-,29+,30?,31-,32?,33+,34?,35-/m0/s1

InChI Key

HXEWDKDWENRZME-BJKYIISASA-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	8344876
Streptomyces xanthocidicus	Bacteria	KNApSAcK

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	0.6	ALOGPS
logP	0.13	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	8.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	222.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	171.96 m³·mol⁻¹	ChemAxon
Polarizability	71.36 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	No	ChemAxon

External Links

NPAtlas ID

NPA015489

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Respinomycin B (NP0022879)

MOL for NP0022879 (Respinomycin B)

3D MOL for NP0022879 (Respinomycin B)

3D SDF for NP0022879 (Respinomycin B)

3D-SDF for NP0022879 (Respinomycin B)

PDB for NP0022879 (Respinomycin B)

3D PDB for NP0022879 (Respinomycin B)

SMILES for NP0022879 (Respinomycin B)

INCHI for NP0022879 (Respinomycin B)

Structure for NP0022879 (Respinomycin B)

3D Structure for NP0022879 (Respinomycin B)