NP-MRD: Showing NP-Card for Chetracin D (NP0010809)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 20:38:41 UTC

Updated at

2021-07-15 17:07:08 UTC

NP-MRD ID

NP0010809

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chetracin D

Provided By

NPAtlas

Description

Chetracin D belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Chetracin D is found in Oidiodendron and Oidiodendron truncatum. Chetracin D was first documented in 2012 (PMID: 22583079). Based on a literature review very few articles have been published on Chetracin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121343D          

 92 99  0  0  0  0            999 V2000
    7.0270   -1.5236   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    0.2329   -1.3749 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.7270   -0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9997    2.2122   -0.9996 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9170    2.4516   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -0.0531   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.5799   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.2068   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2519   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -1.5587   -1.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -2.4880   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -3.8620   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.6022    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -3.9768    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -2.6102    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.7986    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.3621    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7030    0.3248    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6353    1.8130    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    2.7456    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    4.0968    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    4.5209   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    3.6377   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.2819   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    1.2227   -1.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    0.0573   -0.9849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8028    0.0753   -0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -0.1992   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.0487   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   -0.7749   -1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1990   -2.3147   -1.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1716   -2.8330   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -0.2239   -1.9137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    1.5066   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -0.5195    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -0.4789    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -0.3197    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.7608    2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.4257    0.6471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2300    2.1372    1.0298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    2.9429    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.1679    1.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9435   -1.5347    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.3360    1.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8029    1.6566    0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.3276    0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1381   -1.9680    1.6013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -2.7906    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.5188    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    1.1186    2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    0.6593    0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    0.7509    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -2.0706   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896   -1.8052   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -1.8634   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    2.7643   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.5643   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    3.1019   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.5576   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.7268   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -4.3707   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -5.6968    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -4.5642    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -2.0959    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.3791    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    4.8401    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    5.5793   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    4.0049   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    1.2530   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.8722   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -2.6626   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -2.5639   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -3.7921   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320    1.8901   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    2.0783   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6978   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216    0.5443    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.1187    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -0.8111    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    4.0202    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    2.9256   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    2.5367    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.1247    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.7330    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.2624    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    1.6781   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.1753    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -3.7728    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -2.9021    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.1962    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.0672    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093    1.5099    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  6  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51  3  1  0  0  0  0
 46  8  1  0  0  0  0
 17  9  1  0  0  0  0
 26 18  1  0  0  0  0
 39 27  1  0  0  0  0
 16 11  1  0  0  0  0
 42 18  1  0  0  0  0
 24 19  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  9 59  1  6  0  0  0
 10 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  6  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 42 83  1  1  0  0  0
 43 84  1  0  0  0  0
 44 85  1  1  0  0  0
 45 86  1  0  0  0  0
 48 87  1  0  0  0  0
 48 88  1  0  0  0  0
 48 89  1  0  0  0  0
 52 90  1  0  0  0  0
 52 91  1  0  0  0  0
 52 92  1  0  0  0  0
M  END

     RDKit          3D

 92 99  0  0  0  0  0  0  0  0999 V2000
    7.0270   -1.5236   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    0.2329   -1.3749 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.7270   -0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9997    2.2122   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    2.4516   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -0.0531   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.5799   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.2068   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2519   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -1.5587   -1.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -2.4880   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -3.8620   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.6022    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -3.9768    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -2.6102    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.7986    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.3621    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7030    0.3248    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6353    1.8130    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    2.7456    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    4.0968    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    4.5209   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    3.6377   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.2819   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    1.2227   -1.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    0.0573   -0.9849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8028    0.0753   -0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -0.1992   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.0487   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   -0.7749   -1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1990   -2.3147   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -2.8330   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -0.2239   -1.9137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    1.5066   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -0.5195    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -0.4789    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -0.3197    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.7608    2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.4257    0.6471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2300    2.1372    1.0298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    2.9429    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.1679    1.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9435   -1.5347    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.3360    1.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8029    1.6566    0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.3276    0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1381   -1.9680    1.6013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -2.7906    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.5188    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    1.1186    2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    0.6593    0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    0.7509    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -2.0706   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896   -1.8052   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -1.8634   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    2.7643   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.5643   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    3.1019   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.5576   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.7268   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -4.3707   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -5.6968    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -4.5642    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -2.0959    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.3791    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    4.8401    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    5.5793   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    4.0049   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    1.2530   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.8722   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -2.6626   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -2.5639   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -3.7921   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320    1.8901   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    2.0783   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6978   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216    0.5443    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.1187    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -0.8111    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    4.0202    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    2.9256   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    2.5367    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.1247    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.7330    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.2624    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    1.6781   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.1753    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -3.7728    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -2.9021    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.1962    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.0672    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093    1.5099    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 17 16  1  1
 17 18  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  6
 33 34  1  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 40 41  1  0
 39 42  1  0
 42 43  1  0
 17 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  6
 47 48  1  0
 46 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 46  8  1  0
 17  9  1  0
 26 18  1  0
 39 27  1  0
 16 11  1  0
 42 18  1  0
 24 19  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  9 59  1  6
 10 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  6
 31 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  1
 45 86  1  0
 48 87  1  0
 48 88  1  0
 48 89  1  0
 52 90  1  0
 52 91  1  0
 52 92  1  0
M  END


  Mrv1652307012121343D          

 92 99  0  0  0  0            999 V2000
    7.0270   -1.5236   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    0.2329   -1.3749 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.7270   -0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9997    2.2122   -0.9996 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9170    2.4516   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -0.0531   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.5799   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.2068   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2519   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -1.5587   -1.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -2.4880   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -3.8620   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.6022    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -3.9768    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -2.6102    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.7986    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.3621    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7030    0.3248    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6353    1.8130    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    2.7456    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    4.0968    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    4.5209   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    3.6377   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.2819   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    1.2227   -1.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    0.0573   -0.9849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8028    0.0753   -0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -0.1992   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.0487   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   -0.7749   -1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1990   -2.3147   -1.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1716   -2.8330   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -0.2239   -1.9137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    1.5066   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -0.5195    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -0.4789    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -0.3197    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.7608    2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.4257    0.6471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2300    2.1372    1.0298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    2.9429    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.1679    1.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9435   -1.5347    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.3360    1.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8029    1.6566    0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.3276    0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1381   -1.9680    1.6013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -2.7906    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.5188    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    1.1186    2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    0.6593    0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    0.7509    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -2.0706   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896   -1.8052   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -1.8634   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    2.7643   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.5643   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    3.1019   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.5576   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.7268   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -4.3707   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -5.6968    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -4.5642    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -2.0959    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.3791    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    4.8401    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    5.5793   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    4.0049   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    1.2530   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.8722   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -2.6626   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -2.5639   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -3.7921   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320    1.8901   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    2.0783   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6978   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216    0.5443    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.1187    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -0.8111    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    4.0202    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    2.9256   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    2.5367    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.1247    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.7330    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.2624    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    1.6781   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.1753    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -3.7728    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -2.9021    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.1962    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.0672    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093    1.5099    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  6  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51  3  1  0  0  0  0
 46  8  1  0  0  0  0
 17  9  1  0  0  0  0
 26 18  1  0  0  0  0
 39 27  1  0  0  0  0
 16 11  1  0  0  0  0
 42 18  1  0  0  0  0
 24 19  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  9 59  1  6  0  0  0
 10 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  6  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 42 83  1  1  0  0  0
 43 84  1  0  0  0  0
 44 85  1  1  0  0  0
 45 86  1  0  0  0  0
 48 87  1  0  0  0  0
 48 88  1  0  0  0  0
 48 89  1  0  0  0  0
 52 90  1  0  0  0  0
 52 91  1  0  0  0  0
 52 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(SC([H])([H])[H])N(C(=O)[C@]2(SC([H])([H])[H])N(C1=O)[C@@]1([H])N([H])C3=C([H])C([H])=C([H])C([H])=C3[C@]1([C@]2([H])O[H])[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@]1([H])N1C(=O)[C@](SC([H])([H])[H])(N(C(=O)[C@@]1(SC([H])([H])[H])[C@@]2([H])O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N6O8S4/c1-37-27(47)33(51-5)21(43)31(17-11-7-9-13-19(17)35-23(31)39(33)25(45)29(37,15-41)49-3)32-18-12-8-10-14-20(18)36-24(32)40-26(46)30(16-42,50-4)38(2)28(48)34(40,52-6)22(32)44/h7-14,21-24,35-36,41-44H,15-16H2,1-6H3/t21-,22-,23+,24+,29-,30-,31+,32+,33-,34-/m0/s1

> <INCHI_KEY>
VNGGJOJJOWAMMM-AILHJKBZSA-N

> <FORMULA>
C34H40N6O8S4

> <MOLECULAR_WEIGHT>
788.97

> <EXACT_MASS>
788.179046968

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
77.41026072072574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S,9S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
2.1430610573333344

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.39685693632202

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.858610148258911

> <JCHEM_PKA_STRONGEST_BASIC>
2.3180623045293105

> <JCHEM_POLAR_SURFACE_AREA>
186.21999999999997

> <JCHEM_REFRACTIVITY>
201.99520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S,9S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 99  0  0  0  0  0  0  0  0999 V2000
    7.0270   -1.5236   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    0.2329   -1.3749 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.7270   -0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9997    2.2122   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    2.4516   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -0.0531   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.5799   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.2068   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2519   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -1.5587   -1.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -2.4880   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -3.8620   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.6022    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -3.9768    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -2.6102    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.7986    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.3621    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7030    0.3248    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6353    1.8130    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    2.7456    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    4.0968    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    4.5209   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    3.6377   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.2819   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    1.2227   -1.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    0.0573   -0.9849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8028    0.0753   -0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -0.1992   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.0487   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   -0.7749   -1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1990   -2.3147   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -2.8330   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -0.2239   -1.9137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    1.5066   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -0.5195    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -0.4789    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -0.3197    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.7608    2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.4257    0.6471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2300    2.1372    1.0298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    2.9429    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.1679    1.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9435   -1.5347    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.3360    1.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8029    1.6566    0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.3276    0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1381   -1.9680    1.6013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -2.7906    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.5188    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    1.1186    2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    0.6593    0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    0.7509    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -2.0706   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896   -1.8052   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -1.8634   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    2.7643   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.5643   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    3.1019   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.5576   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.7268   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -4.3707   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -5.6968    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -4.5642    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -2.0959    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.3791    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    4.8401    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    5.5793   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    4.0049   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    1.2530   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.8722   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -2.6626   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -2.5639   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -3.7921   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320    1.8901   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    2.0783   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6978   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216    0.5443    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.1187    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -0.8111    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    4.0202    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    2.9256   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    2.5367    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.1247    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.7330    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.2624    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    1.6781   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.1753    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -3.7728    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -2.9021    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.1962    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.0672    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093    1.5099    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 17 16  1  1
 17 18  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  6
 33 34  1  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 40 41  1  0
 39 42  1  0
 42 43  1  0
 17 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  6
 47 48  1  0
 46 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 46  8  1  0
 17  9  1  0
 26 18  1  0
 39 27  1  0
 16 11  1  0
 42 18  1  0
 24 19  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  9 59  1  6
 10 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  6
 31 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  1
 45 86  1  0
 48 87  1  0
 48 88  1  0
 48 89  1  0
 52 90  1  0
 52 91  1  0
 52 92  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       7.027  -1.524  -1.107  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.745   0.233  -1.375  0.00  0.00           S+0
HETATM    3  C   UNK     0       5.164   0.727  -0.679  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.000   2.212  -1.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.917   2.452  -2.347  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.010  -0.053  -1.201  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.120  -0.580  -2.330  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.821  -0.207  -0.466  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.425  -0.252  -0.844  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.190  -1.559  -1.469  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.915  -2.488  -0.431  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.969  -3.862  -0.511  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.696  -4.602   0.603  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.376  -3.977   1.782  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.326  -2.610   1.851  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.593  -1.799   0.744  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.623  -0.362   0.442  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.703   0.325   0.377  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.635   1.813   0.438  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.429   2.746   1.466  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.410   4.097   1.218  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.600   4.521  -0.077  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.807   3.638  -1.114  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.820   2.282  -0.822  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.043   1.223  -1.736  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.376   0.057  -0.985  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.803   0.075  -0.728  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.918  -0.199  -1.549  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.850   0.049  -2.774  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.184  -0.775  -1.027  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.199  -2.315  -1.185  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.172  -2.833  -0.444  0.00  0.00           O+0
HETATM   33  S   UNK     0      -6.649  -0.224  -1.914  0.00  0.00           S+0
HETATM   34  C   UNK     0      -7.010   1.507  -1.753  0.00  0.00           C+0
HETATM   35  N   UNK     0      -5.342  -0.520   0.380  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.663  -0.479   0.967  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.198  -0.320   1.188  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.129  -0.761   2.371  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.040   0.426   0.647  0.00  0.00           C+0
HETATM   40  S   UNK     0      -3.230   2.137   1.030  0.00  0.00           S+0
HETATM   41  C   UNK     0      -4.686   2.943   0.382  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.771  -0.168   1.285  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.944  -1.535   1.108  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.620   0.336   1.385  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.803   1.657   0.906  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.938  -0.328   0.976  0.00  0.00           C+0
HETATM   47  S   UNK     0       3.138  -1.968   1.601  0.00  0.00           S+0
HETATM   48  C   UNK     0       4.664  -2.791   1.171  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.035   0.519   1.510  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.905   1.119   2.636  0.00  0.00           O+0
HETATM   51  N   UNK     0       5.231   0.659   0.765  0.00  0.00           N+0
HETATM   52  C   UNK     0       6.506   0.751   1.425  0.00  0.00           C+0
HETATM   53  H   UNK     0       6.206  -2.071  -1.609  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.190  -1.805  -0.059  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.955  -1.863  -1.657  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.859   2.764  -0.561  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.107   2.564  -0.461  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.614   3.102  -2.610  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.129   0.558  -1.503  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.228  -1.727  -2.487  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.224  -4.371  -1.446  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.739  -5.697   0.535  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.164  -4.564   2.649  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.088  -2.096   2.771  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.287   2.379   2.486  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.254   4.840   1.979  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.591   5.579  -0.309  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.953   4.005  -2.116  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.983   1.253  -2.780  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.041  -0.872  -1.449  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.160  -2.663  -0.776  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.150  -2.564  -2.265  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.200  -3.792  -0.301  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.132   1.890  -0.739  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.220   2.078  -2.324  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.014   1.698  -2.247  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.922   0.544   1.306  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.623  -1.119   1.882  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.443  -0.811   0.261  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.647   4.020   0.747  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.735   2.926  -0.709  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.594   2.537   0.900  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.673   0.125   2.338  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.806  -1.733   0.159  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.376   0.262   2.426  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.934   1.678  -0.049  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.499  -2.175   1.567  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.701  -3.773   1.695  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.758  -2.902   0.082  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.781  -0.196   1.883  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.320   1.067   0.751  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.409   1.510   2.253  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    6   51                                             
CONECT    4    3    5   56   57                                             
CONECT    5    4   58                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   46                                                  
CONECT    9    8   10   17   59                                             
CONECT   10    9   11   60                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   61                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15   63                                                  
CONECT   15   14   16   64                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   18   44    9                                             
CONECT   18   17   19   26   42                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   65                                                  
CONECT   21   20   22   66                                                  
CONECT   22   21   23   67                                                  
CONECT   23   22   24   68                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   27   18   70                                             
CONECT   27   26   28   39                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33   35                                             
CONECT   31   30   32   71   72                                             
CONECT   32   31   73                                                       
CONECT   33   30   34                                                       
CONECT   34   33   74   75   76                                             
CONECT   35   30   36   37                                                  
CONECT   36   35   77   78   79                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42   27                                             
CONECT   40   39   41                                                       
CONECT   41   40   80   81   82                                             
CONECT   42   39   43   18   83                                             
CONECT   43   42   84                                                       
CONECT   44   17   45   46   85                                             
CONECT   45   44   86                                                       
CONECT   46   44   47   49    8                                             
CONECT   47   46   48                                                       
CONECT   48   47   87   88   89                                             
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52    3                                                  
CONECT   52   51   90   91   92                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   48                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   52                                                            
CONECT   91   52                                                            
CONECT   92   52                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  198    0
END

RDKit          3D

92 99  0  0  0  0  0  0  0  0999 V2000
    7.0270   -1.5236   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    0.2329   -1.3749 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.7270   -0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9997    2.2122   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    2.4516   -2.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -0.0531   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.5799   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.2068   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2519   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -1.5587   -1.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -2.4880   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -3.8620   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.6022    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -3.9768    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -2.6102    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.7986    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.3621    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7030    0.3248    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6353    1.8130    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    2.7456    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    4.0968    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    4.5209   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    3.6377   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.2819   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    1.2227   -1.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    0.0573   -0.9849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8028    0.0753   -0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -0.1992   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.0487   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   -0.7749   -1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1990   -2.3147   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -2.8330   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -0.2239   -1.9137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    1.5066   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -0.5195    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -0.4789    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -0.3197    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.7608    2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.4257    0.6471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2300    2.1372    1.0298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    2.9429    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.1679    1.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9435   -1.5347    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.3360    1.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8029    1.6566    0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.3276    0.9755 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1381   -1.9680    1.6013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -2.7906    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.5188    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    1.1186    2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    0.6593    0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    0.7509    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -2.0706   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896   -1.8052   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546   -1.8634   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    2.7643   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.5643   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    3.1019   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.5576   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.7268   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -4.3707   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -5.6968    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -4.5642    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -2.0959    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.3791    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    4.8401    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    5.5793   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    4.0049   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    1.2530   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.8722   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -2.6626   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -2.5639   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -3.7921   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320    1.8901   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197    2.0783   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138    1.6978   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216    0.5443    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -1.1187    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -0.8111    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    4.0202    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    2.9256   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    2.5367    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.1247    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.7330    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.2624    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    1.6781   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.1753    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -3.7728    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -2.9021    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.1962    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.0672    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093    1.5099    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 17 16  1  1
 17 18  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  6
 33 34  1  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 40 41  1  0
 39 42  1  0
 42 43  1  0
 17 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  6
 47 48  1  0
 46 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 46  8  1  0
 17  9  1  0
 26 18  1  0
 39 27  1  0
 16 11  1  0
 42 18  1  0
 24 19  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  9 59  1  6
 10 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  6
 31 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  1
 45 86  1  0
 48 87  1  0
 48 88  1  0
 48 89  1  0
 52 90  1  0
 52 91  1  0
 52 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,7S,8S,9S)-8-Hydroxy-9-[(1R,4S,7S,8S,9S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulphanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulphanyl)-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-triene-3,6-dione	Generator

Chemical Formula

C₃₄H₄₀N₆O₈S₄

Average Mass

788.9700 Da

Monoisotopic Mass

788.17905 Da

IUPAC Name

(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1R,4S,7S,8S,9S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CS[C@]12[C@@H](O)[C@]3([C@H](NC4=CC=CC=C34)N1C(=O)[C@](CO)(SC)N(C)C2=O)[C@]12[C@H](O)[C@@]3(SC)N([C@H]1NC1=CC=CC=C21)C(=O)[C@](CO)(SC)N(C)C3=O

InChI Identifier

InChI=1S/C34H40N6O8S4/c1-37-27(47)33(51-5)21(43)31(17-11-7-9-13-19(17)35-23(31)39(33)25(45)29(37,15-41)49-3)32-18-12-8-10-14-20(18)36-24(32)40-26(46)30(16-42,50-4)38(2)28(48)34(40,52-6)22(32)44/h7-14,21-24,35-36,41-44H,15-16H2,1-6H3/t21-,22-,23+,24+,29-,30-,31+,32+,33-,34-/m0/s1

InChI Key

VNGGJOJJOWAMMM-AILHJKBZSA-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
Oidiodendron	NPAtlas	22583079
Oidiodendron truncatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Thiodioxopiperazine
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
N-methylpiperazine
Secondary aliphatic/aromatic amine
1,4-diazinane
Benzenoid
Piperazine
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Tertiary amine
Amino acid or derivatives
Carboxamide group
Lactam
Secondary alcohol
Secondary amine
Thioether
Hemithioaminal
Carboxylic acid derivative
Dialkylthioether
Sulfenyl compound
Azacycle
Organic oxide
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.38	ALOGPS
logP	2.14	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	2.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	202 m³·mol⁻¹	ChemAxon
Polarizability	77.41 Å³	ChemAxon
Number of Rings	8	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

NPA000346

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59051617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li L, Li D, Luan Y, Gu Q, Zhu T: Cytotoxic metabolites from the antarctic psychrophilic fungus Oidiodendron truncatum. J Nat Prod. 2012 May 25;75(5):920-7. doi: 10.1021/np3000443. Epub 2012 May 14. [PubMed:22583079 ]

Showing NP-Card for Chetracin D (NP0010809)

MOL for NP0010809 (Chetracin D)

3D MOL for NP0010809 (Chetracin D)

3D SDF for NP0010809 (Chetracin D)

3D-SDF for NP0010809 (Chetracin D)

PDB for NP0010809 (Chetracin D)

3D PDB for NP0010809 (Chetracin D)

SMILES for NP0010809 (Chetracin D)

INCHI for NP0010809 (Chetracin D)

Structure for NP0010809 (Chetracin D)

3D Structure for NP0010809 (Chetracin D)