NP-MRD: Showing NP-Card for bastadin-6 (NP0039025)

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Record Information

Version

1.0

Created at

2021-06-20 21:34:11 UTC

Updated at

2021-06-30 00:12:08 UTC

NP-MRD ID

NP0039025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bastadin-6

Provided By

JEOL Database JEOL Logo

Description

CHEMBL510730 belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. bastadin-6 is found in Dendrilla cactos, Ianthella basta, Ianthella quadrangulata and Psammaplysilla purpurea. It was first documented in 2006 (Reddy, A. V., et al.). Based on a literature review very few articles have been published on CHEMBL510730.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123343D          

 78 82  0  0  0  0            999 V2000
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   -0.3959    0.1303    3.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8893   -0.2450    3.1845 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6555   -2.7039    3.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -3.6658    4.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -5.0280    4.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8807    0.1845   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.4408   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
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   -4.0051   -5.0280    4.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1768    2.2502   -5.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    4.6965   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    3.7406   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.5674    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    5.0998    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.5257    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    3.3390    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.0701   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 23  1  0
 13 12  1  0
 23 24  1  0
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 24 25  1  0
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 25 26  1  0
 45 46  2  0
 26 28  1  0
 10  8  1  0
 28 31  1  0
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 28 29  2  0
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 26 27  2  0
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 16 18  2  0
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 15 14  1  0
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 31 32  1  0
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 32 39  2  0
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 38 36  2  0
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 34 33  2  0
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 29 30  1  0
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 20 62  1  0
 18 61  1  0
 39 73  1  0
 33 71  1  0
 30 68  1  0
 11 59  1  0
 37 72  1  0
M  END


  Mrv1652306202123343D          

 78 82  0  0  0  0            999 V2000
    0.7399   -0.2032    3.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    0.1303    3.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -0.5243    3.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -0.2450    3.1845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8864   -1.2360    3.8006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6555   -2.7039    3.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -3.6658    4.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -5.0280    4.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -6.2850    5.3212 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -5.4498    3.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -6.7809    2.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -4.5071    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -3.1438    2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -4.9952    1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -4.1648    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -3.8923    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -4.5975    2.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -3.0996    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -2.5944   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -2.8676   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -3.6547   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -4.0003   -1.6527 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -1.7983   -1.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1008   -0.3178   -1.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8491    0.3995   -1.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    1.0773   -2.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    1.7025   -2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    1.0878   -3.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -0.0553   -4.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    0.1092   -5.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    2.4547   -4.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9039    2.9463   -3.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    2.7553   -4.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    3.2159   -3.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    2.9382   -4.4451 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2795    3.8543   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    4.2999   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    4.0225   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    3.5857   -2.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    4.6375   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    4.2216    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    3.0090    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    1.9540    1.0786 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    2.5282    1.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    3.2502    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    4.5157    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    5.0055    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    6.7071   -0.0867 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    2.6563    2.8140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5880    1.3357    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.1363    1.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    2.3462    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -1.3342    4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.2549    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    0.7726    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8972   -0.9746    3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -3.3485    5.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -7.2883    3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -2.4198    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -2.8976    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.4773   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -1.9081   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -2.2587   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.2243   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.1845   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.4408   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -0.8063   -5.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    2.4460   -5.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.1701   -3.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    2.2502   -5.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    4.6965   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    3.7406   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.5674    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    5.0998    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.5257    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    3.3390    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.0701   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 23  1  0  0  0  0
 13 12  1  0  0  0  0
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 10  8  1  0  0  0  0
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  6  5  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 15 14  1  0  0  0  0
  8  7  2  0  0  0  0
 31 32  1  0  0  0  0
 50  2  1  0  0  0  0
 32 39  2  0  0  0  0
 12 10  2  0  0  0  0
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  2  1  2  0  0  0  0
 38 36  2  0  0  0  0
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  2  3  1  0  0  0  0
 34 33  2  0  0  0  0
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 41 42  1  0  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
 51 52  1  0  0  0  0
 47 48  1  0  0  0  0
  6 13  2  0  0  0  0
 10 11  1  0  0  0  0
 42 44  2  0  0  0  0
 36 37  1  0  0  0  0
 13 60  1  0  0  0  0
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  5 56  1  0  0  0  0
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 44 74  1  0  0  0  0
 46 75  1  0  0  0  0
 49 76  1  0  0  0  0
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  3 53  1  0  0  0  0
 52 78  1  0  0  0  0
  4 54  1  0  0  0  0
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 23 63  1  0  0  0  0
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 24 65  1  0  0  0  0
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 25 67  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 20 62  1  0  0  0  0
 18 61  1  0  0  0  0
 39 73  1  0  0  0  0
 33 71  1  0  0  0  0
 30 68  1  0  0  0  0
 11 59  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\N=C1\C(=O)N([H])C([H])([H])C([H])([H])C2=C([H])C(OC3=C(Br)C([H])=C(C([H])=C3Br)C([H])([H])C([H])([H])N([H])C(=O)\C(=N\O[H])C([H])([H])C3=C([H])C(OC4=C(Br)C([H])=C(C([H])=C4Br)C1([H])[H])=C(O[H])C(Br)=C3[H])=C(O[H])C(Br)=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,45-46,49-50H,1-4,11-12H2,(H,41,48)(H,42,47)/b43-25+,44-26+

> <INCHI_KEY>
WSOCBHDTRCSWRH-PJUICVFASA-N

> <FORMULA>
C34H26Br6N4O8

> <MOLECULAR_WEIGHT>
1098.026

> <EXACT_MASS>
1091.685092

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
83.40653786931409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12E,25E)-5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
9.738590509333331

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.067158589114131

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.49979553958838

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0016825517953447

> <JCHEM_POLAR_SURFACE_AREA>
182.29999999999998

> <JCHEM_REFRACTIVITY>
215.30379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12E,25E)-5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
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   -1.5115   -0.5243    3.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -0.2450    3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -1.2360    3.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.7039    3.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -3.6658    4.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -5.0280    4.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -6.2850    5.3212 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -5.4498    3.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -6.7809    2.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9264   -3.1438    2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -4.9952    1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -4.1648    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -3.8923    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -4.5975    2.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -3.0996    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8332   -4.0003   -1.6527 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -1.7983   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.3178   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    0.3995   -1.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    1.0773   -2.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    1.7025   -2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6223    2.4547   -4.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    2.9463   -3.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    2.7553   -4.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    3.2159   -3.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    2.9382   -4.4451 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2795    3.8543   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    4.2999   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    4.0225   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    3.5857   -2.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    4.6375   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    4.2216    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    3.0090    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    1.9540    1.0786 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    2.5282    1.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    3.2502    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    4.5157    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    5.0055    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    6.7071   -0.0867 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    2.6563    2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.3357    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.1363    1.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    2.3462    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -1.3342    4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.2549    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    0.7726    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.1020    4.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -0.9746    3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -3.3485    5.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -7.2883    3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -2.4198    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -2.8976    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.4773   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -1.9081   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -2.2587   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.2243   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.1845   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.4408   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -0.8063   -5.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    2.4460   -5.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.1701   -3.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    2.2502   -5.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    4.6965   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    3.7406   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.5674    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    5.0998    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.5257    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    3.3390    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.0701   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 23  1  0
 13 12  1  0
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  8  9  1  0
 25 26  1  0
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 10  8  1  0
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 31 32  1  0
 50  2  1  0
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 38 36  2  0
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 34 33  2  0
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  7  6  1  0
 34 35  1  0
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 29 30  1  0
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 30 68  1  0
 11 59  1  0
 37 72  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       0.740  -0.203   3.416  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.396   0.130   3.109  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.512  -0.524   3.560  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.889  -0.245   3.184  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.886  -1.236   3.801  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.656  -2.704   3.499  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.208  -3.666   4.360  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.005  -5.028   4.126  0.00  0.00           C+0
HETATM    9 Br   UNK     0      -4.771  -6.285   5.321  0.00  0.00          Br+0
HETATM   10  C   UNK     0      -3.242  -5.450   3.037  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.015  -6.781   2.800  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.683  -4.507   2.169  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.926  -3.144   2.383  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.924  -4.995   1.124  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.982  -4.165   0.560  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.239  -3.892   1.193  0.00  0.00           C+0
HETATM   17 Br   UNK     0       0.677  -4.598   2.901  0.00  0.00          Br+0
HETATM   18  C   UNK     0       1.204  -3.100   0.557  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.974  -2.594  -0.729  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.249  -2.868  -1.358  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.214  -3.655  -0.723  0.00  0.00           C+0
HETATM   22 Br   UNK     0      -2.833  -4.000  -1.653  0.00  0.00          Br+0
HETATM   23  C   UNK     0       2.036  -1.798  -1.453  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.101  -0.318  -1.064  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.849   0.400  -1.232  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.391   1.077  -2.332  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.665   1.702  -2.298  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.216   1.088  -3.608  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.491  -0.055  -4.169  0.00  0.00           N+0
HETATM   30  O   UNK     0       2.256   0.109  -5.329  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.622   2.455  -4.111  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.904   2.946  -3.482  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.138   2.755  -4.117  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.320   3.216  -3.526  0.00  0.00           C+0
HETATM   35 Br   UNK     0       6.955   2.938  -4.445  0.00  0.00          Br+0
HETATM   36  C   UNK     0       5.279   3.854  -2.286  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.435   4.300  -1.700  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.058   4.022  -1.627  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874   3.586  -2.235  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.100   4.638  -0.384  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.145   4.222   0.518  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.285   3.009   1.203  0.00  0.00           C+0
HETATM   43 Br   UNK     0       4.858   1.954   1.079  0.00  0.00          Br+0
HETATM   44  C   UNK     0       2.239   2.528   1.992  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.041   3.250   2.102  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.952   4.516   1.505  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.004   5.005   0.729  0.00  0.00           C+0
HETATM   48 Br   UNK     0       1.802   6.707  -0.087  0.00  0.00          Br+0
HETATM   49  C   UNK     0      -0.154   2.656   2.814  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.588   1.336   2.213  0.00  0.00           C+0
HETATM   51  N   UNK     0      -1.069   1.136   1.017  0.00  0.00           N+0
HETATM   52  O   UNK     0      -1.235   2.346   0.328  0.00  0.00           O+0
HETATM   53  H   UNK     0      -1.310  -1.334   4.138  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.966  -0.255   2.093  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.123   0.773   3.517  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.859  -1.102   4.890  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.897  -0.975   3.465  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.796  -3.349   5.219  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.466  -7.288   3.497  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.531  -2.420   1.677  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.151  -2.898   1.055  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.439  -2.477  -2.357  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.881  -1.908  -2.531  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.013  -2.259  -1.256  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.365  -0.224  -0.005  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.881   0.185  -1.646  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.221   0.441  -0.431  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.350  -0.806  -5.656  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.718   2.446  -5.203  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.817   3.170  -3.903  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.177   2.250  -5.081  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.189   4.697  -0.845  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.911   3.741  -1.754  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.345   1.567   2.494  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.039   5.100   1.608  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.093   2.526   3.874  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.011   3.339   2.776  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.402   2.070  -0.604  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   50    1    3                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5   54   55                                             
CONECT    5    6    4   56   57                                             
CONECT    6    5    7   13                                                  
CONECT    7    8    6   58                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10    8   12   11                                                  
CONECT   11   10   59                                                       
CONECT   12   13   14   10                                                  
CONECT   13   12    6   60                                                  
CONECT   14   12   15                                                       
CONECT   15   21   16   14                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   61                                                  
CONECT   19   23   20   18                                                  
CONECT   20   19   21   62                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   63   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   67                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   31   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   68                                                       
CONECT   31   28   32   69   70                                             
CONECT   32   31   39   33                                                  
CONECT   33   34   32   71                                                  
CONECT   34   36   33   35                                                  
CONECT   35   34                                                            
CONECT   36   38   34   37                                                  
CONECT   37   36   72                                                       
CONECT   38   39   36   40                                                  
CONECT   39   32   38   73                                                  
CONECT   40   41   38                                                       
CONECT   41   47   40   42                                                  
CONECT   42   43   41   44                                                  
CONECT   43   42                                                            
CONECT   44   45   42   74                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47   75                                                  
CONECT   47   46   41   48                                                  
CONECT   48   47                                                            
CONECT   49   45   50   76   77                                             
CONECT   50   49   51    2                                                  
CONECT   51   50   52                                                       
CONECT   52   51   78                                                       
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    7                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   33                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
CONECT   74   44                                                            
CONECT   75   46                                                            
CONECT   76   49                                                            
CONECT   77   49                                                            
CONECT   78   52                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    0.7399   -0.2032    3.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    0.1303    3.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -0.5243    3.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -0.2450    3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -1.2360    3.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.7039    3.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -3.6658    4.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -5.0280    4.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -6.2850    5.3212 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -5.4498    3.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -6.7809    2.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -4.5071    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -3.1438    2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -4.9952    1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -4.1648    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -3.8923    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -4.5975    2.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -3.0996    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -2.5944   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -2.8676   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -3.6547   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -4.0003   -1.6527 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -1.7983   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.3178   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    0.3995   -1.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    1.0773   -2.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    1.7025   -2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    1.0878   -3.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -0.0553   -4.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    0.1092   -5.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    2.4547   -4.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    2.9463   -3.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    2.7553   -4.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    3.2159   -3.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    2.9382   -4.4451 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2795    3.8543   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    4.2999   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    4.0225   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    3.5857   -2.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    4.6375   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    4.2216    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    3.0090    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    1.9540    1.0786 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    2.5282    1.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    3.2502    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    4.5157    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    5.0055    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    6.7071   -0.0867 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    2.6563    2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    1.3357    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.1363    1.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    2.3462    0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -1.3342    4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.2549    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    0.7726    3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.1020    4.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -0.9746    3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -3.3485    5.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -7.2883    3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -2.4198    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -2.8976    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.4773   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -1.9081   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -2.2587   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.2243   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.1845   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.4408   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -0.8063   -5.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    2.4460   -5.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.1701   -3.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    2.2502   -5.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    4.6965   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    3.7406   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.5674    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    5.0998    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.5257    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    3.3390    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.0701   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 23  1  0
 13 12  1  0
 23 24  1  0
 44 45  1  0
 24 25  1  0
  8  9  1  0
 25 26  1  0
 45 46  2  0
 26 28  1  0
 10  8  1  0
 28 31  1  0
 46 47  1  0
 28 29  2  0
 47 41  2  0
 26 27  2  0
 12 14  1  0
 45 49  1  0
 19 20  2  0
 20 21  1  0
 49 50  1  0
 21 15  2  0
  6  5  1  0
 15 16  1  0
 50 51  2  0
 16 18  2  0
 18 19  1  0
 16 17  1  0
 15 14  1  0
  8  7  2  0
 31 32  1  0
 50  2  1  0
 32 39  2  0
 12 10  2  0
 39 38  1  0
  2  1  2  0
 38 36  2  0
 40 41  1  0
 36 34  1  0
  2  3  1  0
 34 33  2  0
 33 32  1  0
  7  6  1  0
 34 35  1  0
 42 43  1  0
 29 30  1  0
 38 40  1  0
  3  4  1  0
 41 42  1  0
 21 22  1  0
  5  4  1  0
 51 52  1  0
 47 48  1  0
  6 13  2  0
 10 11  1  0
 42 44  2  0
 36 37  1  0
 13 60  1  0
  7 58  1  0
  5 56  1  0
  5 57  1  0
 44 74  1  0
 46 75  1  0
 49 76  1  0
 49 77  1  0
  3 53  1  0
 52 78  1  0
  4 54  1  0
  4 55  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 31 69  1  0
 31 70  1  0
 20 62  1  0
 18 61  1  0
 39 73  1  0
 33 71  1  0
 30 68  1  0
 11 59  1  0
 37 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₆Br₆N₄O₈

Average Mass

1098.0260 Da

Monoisotopic Mass

1091.68509 Da

IUPAC Name

(12E,25E)-5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O\N=C1\C(=O)N([H])C([H])([H])C([H])([H])C2=C([H])C(OC3=C(Br)C([H])=C(C([H])=C3Br)C([H])([H])C([H])([H])N([H])C(=O)\C(=N\O[H])C([H])([H])C3=C([H])C(OC4=C(Br)C([H])=C(C([H])=C4Br)C1([H])[H])=C(O[H])C(Br)=C3[H])=C(O[H])C(Br)=C2[H]

InChI Identifier

InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,45-46,49-50H,1-4,11-12H2,(H,41,48)(H,42,47)/b43-25+,44-26+

InChI Key

WSOCBHDTRCSWRH-PJUICVFASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dendrilla cactos	JEOL database	Reddy, A. V., et al, Bioorg. Med. Chem. 14, 4452 (2006)
Ianthella basta	-	KNApSAcK
Ianthella quadrangulata	-	KNApSAcK
Pseudoceratina purpurea	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Macrolactam
Diaryl ether
2-halophenol
2-bromophenol
Phenol
Aryl bromide
Aryl halide
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Oxime
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organohalogen compound
Organobromide
Organonitrogen compound
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	6.76	ALOGPS
logP	9.74	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.5	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	215.3 m³·mol⁻¹	ChemAxon
Polarizability	83.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8009061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9833337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Reddy, A. V., et al. (2006). Reddy, A. V., et al, Bioorg. Med. Chem. 14, 4452 (2006). Bioorg. Med. Chem..

Showing NP-Card for bastadin-6 (NP0039025)

MOL for NP0039025 ( bastadin-6)

3D MOL for NP0039025 ( bastadin-6)

3D SDF for NP0039025 ( bastadin-6)

3D-SDF for NP0039025 ( bastadin-6)

PDB for NP0039025 ( bastadin-6)

3D PDB for NP0039025 ( bastadin-6)

SMILES for NP0039025 ( bastadin-6)

INCHI for NP0039025 ( bastadin-6)

Structure for NP0039025 ( bastadin-6)

3D Structure for NP0039025 ( bastadin-6)