NP-MRD: Showing NP-Card for melosuavine C (NP0043035)

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Record Information

Version

1.0

Created at

2021-06-21 00:32:58 UTC

Updated at

2021-06-30 00:18:29 UTC

NP-MRD ID

NP0043035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

melosuavine C

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3092729 belongs to the class of organic compounds known as melodinus alkaloids. These are alkaloids with a structure that is based on the melodinus skeleton. This backbone is a pentacyclic structure that contains a tetrahydroquinoline and an indolizine joined to each other through a cyclopentane. melosuavine C is found in Melodinus suaveolens. It was first documented in 2013 (Liu, Y. -P., et al.). Based on a literature review very few articles have been published on CHEMBL3092729.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102323D          

 96105  0  0  0  0            999 V2000
   -1.3255    7.4765   -2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    6.7530   -2.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    5.5046   -2.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6780    5.9782   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    6.0508   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    5.6163    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1017    4.4730    0.0967 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4906    4.6484   -1.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5935    3.2308   -1.8608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6644    2.5583   -1.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8580    3.1996    0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4538    2.2716    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    1.0328    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.1516    2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    0.4779    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.6988    3.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.5810    2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.7696    2.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.5670    4.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -1.6818    3.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0911   -3.3542    4.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -2.5870    5.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -4.6670    5.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -5.1216    6.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.0202    3.0185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7110   -3.4588    1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5939   -3.3592    0.7725 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0143   -2.6574    1.9054 N   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3500   -1.2100    2.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5611    2.7741   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9040    4.2425    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7523   -6.1819    6.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2113   -2.3803    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -4.0214    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7832   -2.6897   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6340   -1.6745    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    3.2675    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.5487    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.4192   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -0.6538   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    0.2097   -4.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    5.8805   -4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 27  1  0  0  0  0
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M  END

     RDKit          3D

 96105  0  0  0  0  0  0  0  0999 V2000
   -1.3255    7.4765   -2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    6.7530   -2.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6677    1.9326   -4.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102323D          

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 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 37 86  1  6  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 18 66  1  0  0  0  0
 44 91  1  0  0  0  0
 39 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 89  1  0  0  0  0
 42 90  1  0  0  0  0
 52 95  1  0  0  0  0
 52 96  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
  8 60  1  1  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  2 55  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 51 92  1  0  0  0  0
 51 93  1  0  0  0  0
 51 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2C(N([H])C3=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]4(C([H])=C([H])C([H])([H])N5C([H])([H])C([H])([H])[C@]23[C@]45[H])C([H])([H])C([H])([H])[H])=C1[H])[C@]1([H])N2C([H])([H])C([H])=C([H])[C@@]3(C([H])=C([H])[H])C([H])([H])[C@@]4(C(=O)OC([H])([H])[H])C(=O)N([H])C5=C(C([H])=C([H])C([H])=C5[H])[C@]4(C1([H])[H])[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H44N4O6/c1-5-38-13-9-16-45-18-15-40(34(38)45)27-19-24(31(47)20-29(27)43-32(40)25(21-38)33(48)51-3)30-22-41-26-11-7-8-12-28(26)44-36(49)42(41,37(50)52-4)23-39(6-2)14-10-17-46(30)35(39)41/h6-14,19-20,30,34-35,43,47H,2,5,15-18,21-23H2,1,3-4H3,(H,44,49)/t30-,34+,35+,38+,39+,40+,41-,42+/m1/s1

> <INCHI_KEY>
WWPFJILTZSGXBH-UKBNPBOMSA-N

> <FORMULA>
C42H44N4O6

> <MOLECULAR_WEIGHT>
700.836

> <EXACT_MASS>
700.326085153

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.97219613600983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,12R,19S)-4-[(1S,10S,12S,17R,19S)-12-ethenyl-10-(methoxycarbonyl)-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraen-17-yl]-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
3.111274187608232

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.041183384812495

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.226459689537403

> <JCHEM_PKA_STRONGEST_BASIC>
9.801388804621821

> <JCHEM_POLAR_SURFACE_AREA>
120.43999999999998

> <JCHEM_REFRACTIVITY>
201.88119999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12R,19S)-4-[(1S,10S,12S,17R,19S)-12-ethenyl-10-(methoxycarbonyl)-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraen-17-yl]-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96105  0  0  0  0  0  0  0  0999 V2000
   -1.3255    7.4765   -2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    6.7530   -2.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    5.5046   -2.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6780    5.9782   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    6.0508   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    5.6163    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    4.4730    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    4.6484   -1.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5935    3.2308   -1.8608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6644    2.5583   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    3.1996    0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4538    2.2716    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    1.0328    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.1516    2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    0.4779    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.6988    3.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.5810    2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.7696    2.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.5670    4.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -1.6818    3.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -2.9777    3.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -3.3542    4.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -2.5870    5.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -4.6670    5.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -5.1216    6.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.0202    3.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -3.4588    1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6816   -3.1184    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -2.5884   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -4.5467    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -4.4681    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -3.3592    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -2.6574    1.9054 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -1.5052    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.9954    3.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2100    2.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6327   -2.2022    1.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7658    2.2950   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    2.4265   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    1.4497   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.3399   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470    0.2063   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    1.1903   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    1.0783   -3.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    2.1110   -4.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    1.9326   -4.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    3.4592   -3.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7707    4.0031   -4.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    3.9868   -5.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    4.5463   -3.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    5.0631   -3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    4.5266   -3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    7.2384   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    8.3628   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    7.1226   -3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.3344   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    6.4642   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    6.4645    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    5.3713    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    5.0653   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    1.4652   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    2.7741   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    3.3836    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    0.7680    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    1.9681    4.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    4.2425    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.6670    4.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -6.1819    6.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -4.5763    7.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -5.0157    5.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -4.4056    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -4.8783    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -2.3803    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -4.0214    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.4813   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -3.2664   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -1.6023   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -5.3982    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965   -5.2443   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.6897   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -3.8014    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -0.7575    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.7748    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.0454    3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -1.5948    4.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -1.6745    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    3.2675    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.5487    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.4192   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -0.6538   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    0.2097   -4.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    5.8805   -4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    4.2675   -4.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    5.4568   -3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    4.0784   -3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    5.0332   -4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 27  1  0
 28 29  1  0
 12 17  2  0
 17 18  1  0
 15 19  1  0
 12 11  1  0
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 17 16  1  0
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 43 44  1  0
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 38 39  1  0
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 52  3  1  0
  9  8  1  0
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 22 24  1  0
 36 20  1  0
  8  7  1  0
  7 11  1  0
 11 10  1  0
  8  3  1  0
 24 25  1  0
 36 14  1  0
 27 28  1  6
 36 37  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  9 10  1  1
 45 46  2  0
 14 15  1  0
 47 48  1  6
 20 21  2  0
 21 26  1  0
  3  2  1  6
 26 27  1  0
  2  1  2  3
 37 33  1  0
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 33 34  1  0
 48 49  2  0
 34 35  1  0
 50 51  1  0
 36 35  1  1
 11 63  1  1
 19 67  1  0
 16 65  1  0
 13 64  1  0
 26 71  1  0
 26 72  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 28 73  1  0
 28 74  1  0
 37 86  1  6
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 18 66  1  0
 44 91  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  0
 52 95  1  0
 52 96  1  0
 10 61  1  0
 10 62  1  0
  8 60  1  1
  4 56  1  0
  5 57  1  0
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  6 59  1  0
  2 55  1  0
  1 53  1  0
  1 54  1  0
 51 92  1  0
 51 93  1  0
 51 94  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.325   7.476  -2.203  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.392   6.753  -2.838  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.337   5.505  -2.333  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.678   5.978  -1.809  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.928   6.051  -0.495  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.923   5.616   0.523  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.102   4.473   0.097  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.491   4.648  -1.256  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.594   3.231  -1.861  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.664   2.558  -1.241  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.858   3.200   0.140  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.454   2.272   1.288  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.124   1.033   1.388  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.779   0.152   2.401  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.212   0.478   3.345  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.841   1.699   3.313  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.509   2.581   2.281  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.191   3.770   2.288  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.389  -0.567   4.252  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.294  -1.682   3.797  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.028  -2.978   3.964  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.091  -3.354   4.929  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.934  -2.587   5.372  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.971  -4.667   5.253  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.939  -5.122   6.199  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.520  -4.020   3.018  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.711  -3.459   1.567  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.682  -3.118   0.946  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.664  -2.588  -0.486  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.380  -4.547   0.714  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.670  -4.468   0.335  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.594  -3.359   0.773  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.014  -2.657   1.905  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.735  -1.505   2.402  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.738  -0.995   3.435  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.350  -1.210   2.771  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.633  -2.202   1.622  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.766   2.295  -1.612  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.673   2.426  -0.561  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.649   1.450  -0.355  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.731   0.340  -1.197  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.847   0.206  -2.267  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.887   1.190  -2.485  0.00  0.00           C+0
HETATM   44  N   UNK     0      -1.010   1.078  -3.580  0.00  0.00           N+0
HETATM   45  C   UNK     0      -0.201   2.111  -4.015  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.668   1.933  -4.863  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.516   3.459  -3.385  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.771   4.003  -4.090  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.923   3.987  -5.307  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.671   4.546  -3.230  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.850   5.063  -3.849  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.571   4.527  -3.527  0.00  0.00           C+0
HETATM   53  H   UNK     0      -1.682   7.238  -1.207  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.745   8.363  -2.672  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.074   7.123  -3.815  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.420   6.334  -2.520  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.867   6.464  -0.138  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.268   6.465   0.758  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.435   5.371   1.462  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.491   5.065  -1.111  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.594   1.465  -1.207  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.561   2.774  -1.833  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.934   3.384   0.275  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.908   0.768   0.684  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.588   1.968   4.051  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.904   4.242   1.478  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.222  -0.667   4.824  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.752  -6.182   6.391  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.839  -4.576   7.142  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.950  -5.016   5.794  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.463  -4.406   3.427  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.162  -4.878   2.958  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.211  -2.380   1.558  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.307  -4.021   0.960  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.691  -2.481  -0.850  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.143  -3.266  -1.169  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.195  -1.602  -0.547  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.779  -5.398   0.404  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.096  -5.244  -0.294  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.783  -2.690  -0.075  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.551  -3.801   1.073  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.915  -0.758   1.621  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.688  -1.775   2.868  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.951   0.045   3.704  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.827  -1.595   4.351  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.634  -1.675   0.660  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.626   3.268   0.124  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.340   1.549   0.480  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.488  -0.419  -1.019  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.930  -0.654  -2.924  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.950   0.210  -4.098  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.597   5.880  -4.532  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.386   4.268  -4.376  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.499   5.457  -3.063  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.572   4.078  -3.493  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.520   5.033  -4.500  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    3    1   55                                                  
CONECT    3   52    8    4    2                                             
CONECT    4    3    5   56                                                  
CONECT    5    4    6   57                                                  
CONECT    6    5    7   58   59                                             
CONECT    7    8   11    6                                                  
CONECT    8    9    7    3   60                                             
CONECT    9   38   47    8   10                                             
CONECT   10   11    9   61   62                                             
CONECT   11   12    7   10   63                                             
CONECT   12   17   11   13                                                  
CONECT   13   14   12   64                                                  
CONECT   14   13   36   15                                                  
CONECT   15   19   16   14                                                  
CONECT   16   17   15   65                                                  
CONECT   17   12   18   16                                                  
CONECT   18   17   66                                                       
CONECT   19   15   20   67                                                  
CONECT   20   19   36   21                                                  
CONECT   21   22   20   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   68   69   70                                             
CONECT   26   21   27   71   72                                             
CONECT   27   37   30   28   26                                             
CONECT   28   29   27   73   74                                             
CONECT   29   28   75   76   77                                             
CONECT   30   27   31   78                                                  
CONECT   31   30   32   79                                                  
CONECT   32   31   33   80   81                                             
CONECT   33   32   37   34                                                  
CONECT   34   33   35   82   83                                             
CONECT   35   34   36   84   85                                             
CONECT   36   20   14   37   35                                             
CONECT   37   27   36   33   86                                             
CONECT   38    9   43   39                                                  
CONECT   39   38   40   87                                                  
CONECT   40   39   41   88                                                  
CONECT   41   40   42   89                                                  
CONECT   42   41   43   90                                                  
CONECT   43   44   38   42                                                  
CONECT   44   45   43   91                                                  
CONECT   45   47   44   46                                                  
CONECT   46   45                                                            
CONECT   47   45    9   52   48                                             
CONECT   48   47   50   49                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   92   93   94                                             
CONECT   52   47    3   95   96                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   44                                                            
CONECT   92   51                                                            
CONECT   93   51                                                            
CONECT   94   51                                                            
CONECT   95   52                                                            
CONECT   96   52                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  210    0
END

RDKit          3D

96105  0  0  0  0  0  0  0  0999 V2000
   -1.3255    7.4765   -2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    6.7530   -2.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    5.5046   -2.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6780    5.9782   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    6.0508   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    5.6163    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    4.4730    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    4.6484   -1.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5935    3.2308   -1.8608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6644    2.5583   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    3.1996    0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4538    2.2716    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    1.0328    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.1516    2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    0.4779    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    1.6988    3.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.5810    2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.7696    2.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.5670    4.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -1.6818    3.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -2.9777    3.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -3.3542    4.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -2.5870    5.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -4.6670    5.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -5.1216    6.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.0202    3.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -3.4588    1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6816   -3.1184    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -2.5884   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -4.5467    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -4.4681    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -3.3592    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -2.6574    1.9054 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -1.5052    2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.9954    3.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2100    2.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6327   -2.2022    1.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7658    2.2950   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    2.4265   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    1.4497   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.3399   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470    0.2063   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    1.1903   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    1.0783   -3.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    2.1110   -4.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    1.9326   -4.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    3.4592   -3.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7707    4.0031   -4.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    3.9868   -5.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    4.5463   -3.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    5.0631   -3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    4.5266   -3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    7.2384   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    8.3628   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    7.1226   -3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.3344   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    6.4642   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    6.4645    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    5.3713    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    5.0653   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    1.4652   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    2.7741   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    3.3836    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    0.7680    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    1.9681    4.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    4.2425    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.6670    4.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -6.1819    6.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -4.5763    7.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -5.0157    5.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -4.4056    3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -4.8783    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -2.3803    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -4.0214    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.4813   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -3.2664   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -1.6023   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -5.3982    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965   -5.2443   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -2.6897   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -3.8014    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -0.7575    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.7748    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.0454    3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -1.5948    4.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -1.6745    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    3.2675    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.5487    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -0.4192   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -0.6538   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    0.2097   -4.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    5.8805   -4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    4.2675   -4.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    5.4568   -3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    4.0784   -3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    5.0332   -4.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 27  1  0
 28 29  1  0
 12 17  2  0
 17 18  1  0
 15 19  1  0
 12 11  1  0
 45 47  1  0
 17 16  1  0
 16 15  2  0
 45 44  1  0
  9 38  1  0
 43 44  1  0
 27 30  1  0
 30 31  2  0
 43 38  2  0
 31 32  1  0
 38 39  1  0
 32 33  1  0
 39 40  2  0
 19 20  1  0
 40 41  1  0
 21 22  1  0
 41 42  2  0
 42 43  1  0
  9 47  1  0
 14 13  2  0
 22 23  2  0
 47 52  1  0
 52  3  1  0
  9  8  1  0
 13 12  1  0
 22 24  1  0
 36 20  1  0
  8  7  1  0
  7 11  1  0
 11 10  1  0
  8  3  1  0
 24 25  1  0
 36 14  1  0
 27 28  1  6
 36 37  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  9 10  1  1
 45 46  2  0
 14 15  1  0
 47 48  1  6
 20 21  2  0
 21 26  1  0
  3  2  1  6
 26 27  1  0
  2  1  2  3
 37 33  1  0
 48 50  1  0
 33 34  1  0
 48 49  2  0
 34 35  1  0
 50 51  1  0
 36 35  1  1
 11 63  1  1
 19 67  1  0
 16 65  1  0
 13 64  1  0
 26 71  1  0
 26 72  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 28 73  1  0
 28 74  1  0
 37 86  1  6
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 18 66  1  0
 44 91  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  0
 52 95  1  0
 52 96  1  0
 10 61  1  0
 10 62  1  0
  8 60  1  1
  4 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  2 55  1  0
  1 53  1  0
  1 54  1  0
 51 92  1  0
 51 93  1  0
 51 94  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₄N₄O₆

Average Mass

700.8360 Da

Monoisotopic Mass

700.32609 Da

IUPAC Name

methyl (1R,12R,19S)-4-[(1S,10S,12S,17R,19S)-12-ethenyl-10-(methoxycarbonyl)-9-oxo-8,16-diazapentacyclo[10.6.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraen-17-yl]-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C2C(N([H])C3=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]4(C([H])=C([H])C([H])([H])N5C([H])([H])C([H])([H])[C@]23[C@]45[H])C([H])([H])C([H])([H])[H])=C1[H])[C@]1([H])N2C([H])([H])C([H])=C([H])[C@@]3(C([H])=C([H])[H])C([H])([H])[C@@]4(C(=O)OC([H])([H])[H])C(=O)N([H])C5=C(C([H])=C([H])C([H])=C5[H])[C@]4(C1([H])[H])[C@@]23[H]

InChI Identifier

InChI=1S/C42H44N4O6/c1-5-38-13-9-16-45-18-15-40(34(38)45)27-19-24(31(47)20-29(27)43-32(40)25(21-38)33(48)51-3)30-22-41-26-11-7-8-12-28(26)44-36(49)42(41,37(50)52-4)23-39(6-2)14-10-17-46(30)35(39)41/h6-14,19-20,30,34-35,43,47H,2,5,15-18,21-23H2,1,3-4H3,(H,44,49)/t30-,34+,35+,38+,39+,40+,41-,42+/m1/s1

InChI Key

WWPFJILTZSGXBH-UKBNPBOMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Melodinus suaveolens	JEOL database	Liu, Y. -P., et al, J. Nat. Prod. 76, 2322 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melodinus alkaloids. These are alkaloids with a structure that is based on the melodinus skeleton. This backbone is a pentacyclic structure that contains a tetrahydroquinoline and an indolizine joined to each other through a cyclopentane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Melodinus alkaloids

Sub Class

Not Available

Direct Parent

Melodinus alkaloids

Alternative Parents

Substituents

Melodinus skeleton
Plumeran-type alkaloid
Carbazole
Tetrahydroquinolone
2-phenylpyrrolidine
Quinolone
Tetrahydroquinoline
Indole or derivatives
Dihydroindole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Benzenoid
N-alkylpyrrolidine
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Pyrrole
Pyrrolidine
Methyl ester
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Lactam
Carboxylic acid ester
Secondary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Enamine
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
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	4.65	ALOGPS
logP	3.11	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.23	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	201.88 m³·mol⁻¹	ChemAxon
Polarizability	74.97 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31130295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76309964

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, Y. -P., et al. (2013). Liu, Y. -P., et al, J. Nat. Prod. 76, 2322 (2013). J. Nat. Prod..

Showing NP-Card for melosuavine C (NP0043035)

MOL for NP0043035 (melosuavine C)

3D MOL for NP0043035 (melosuavine C)

3D SDF for NP0043035 (melosuavine C)

3D-SDF for NP0043035 (melosuavine C)

PDB for NP0043035 (melosuavine C)

3D PDB for NP0043035 (melosuavine C)

SMILES for NP0043035 (melosuavine C)

INCHI for NP0043035 (melosuavine C)

Structure for NP0043035 (melosuavine C)

3D Structure for NP0043035 (melosuavine C)