NP-MRD: Showing NP-Card for Penazaphilone G (NP0019165)

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Record Information

Version

2.0

Created at

2021-01-06 04:44:55 UTC

Updated at

2021-07-15 17:30:13 UTC

NP-MRD ID

NP0019165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penazaphilone G

Provided By

NPAtlas

Description

Penazaphilone G is found in Penicillium and Penicillium sclerotiorum. Based on a literature review very few articles have been published on (7S)-2-{4-[(7S)-7-(acetyloxy)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-2-yl]butyl}-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107443D          

112115  0  0  0  0            999 V2000
    6.7968   -4.1394    5.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527   -4.3980    4.8389 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0291   -4.3346    3.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8554   -5.3162    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -3.1286    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.8546    2.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -1.3106    3.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -0.9585    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.3297    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    1.2421    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935    2.5098    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    3.5115    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    4.7144    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    5.1455    1.0166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    5.7128   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    6.9130   -0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    5.1576   -2.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8442    6.2433   -2.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    4.9021   -3.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.1334   -3.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.0268   -4.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    3.4269   -2.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    4.0844   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    3.9627   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    3.1581   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.9247   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.9673    0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.2216    0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3790   -1.2354   -0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2647   -1.1063   -1.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0626   -1.2892   -0.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1331   -1.2433   -1.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -2.1197   -2.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.3046   -3.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257   -3.2200   -4.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -3.5626   -4.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018   -3.6834   -4.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1129   -4.3512   -3.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -4.4286   -5.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -5.6161   -5.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -6.5013   -7.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -5.9361   -4.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   -2.4190   -4.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -2.1848   -5.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -1.3936   -3.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519   -0.2913   -3.5340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -1.3429   -3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.5181   -1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -0.0786   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    0.4262    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.2128    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    1.9826    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    2.1979    2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    2.6027    2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463    3.4823    3.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7631    4.7732    2.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432    2.7914    3.9267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0309    3.5757    5.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351   -4.1351    4.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -3.1966    5.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865   -4.9248    5.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -5.4706    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -3.8103    5.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -4.9547    3.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973   -5.4418    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -4.9241    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -6.3144    3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -3.2976    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -1.6426    4.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -1.6231    3.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.1990    3.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.5076    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    0.7628    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.7564    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    5.7387   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    7.1609   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    6.3625   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    4.1168   -3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224    4.9229   -5.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    3.0608   -4.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    1.7516   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.2776    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -0.5786    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -1.5188   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -2.2535    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.2252   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -1.9878   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -2.4281   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.7743    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.8345   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499   -3.6940   -2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116   -4.3610   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -5.3415   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5914   -5.9042   -7.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -7.2794   -6.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -6.9613   -7.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    0.2476   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    0.4820    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    1.1872    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    2.1983    3.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    1.5157    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    3.2209    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    2.4016    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    3.7830    3.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    5.1303    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182    4.5186    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    5.5642    3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653    1.8210    4.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115    2.5573    3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652    3.5681    4.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7328    4.6423    4.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179    3.2120    6.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
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 27 10  1  0  0  0  0
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 25 12  1  0  0  0  0
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  1 59  1  0  0  0  0
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  1 61  1  0  0  0  0
  2 62  1  0  0  0  0
  2 63  1  0  0  0  0
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  7 69  1  0  0  0  0
  7 70  1  0  0  0  0
  7 71  1  0  0  0  0
  8 72  1  0  0  0  0
  9 73  1  0  0  0  0
 11 74  1  0  0  0  0
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 38 91  1  0  0  0  0
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 53101  1  0  0  0  0
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 58112  1  0  0  0  0
M  END

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
    6.7968   -4.1394    5.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527   -4.3980    4.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -4.3346    3.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8554   -5.3162    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -3.1286    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.8546    2.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -1.3106    3.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -0.9585    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.3297    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    1.2421    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935    2.5098    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    3.5115    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    4.7144    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    5.1455    1.0166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    5.7128   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    6.9130   -0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    5.1576   -2.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8442    6.2433   -2.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    4.9021   -3.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.1334   -3.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.0268   -4.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    3.4269   -2.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    4.0844   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    3.9627   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    3.1581   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.9247   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.9673    0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107443D          

112115  0  0  0  0            999 V2000
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  1 59  1  0  0  0  0
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 58112  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=C([H])C2=C(Cl)C(=O)[C@@](OC(=O)C([H])([H])[H])(C(=O)C2=C([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])=C2C(C([H])=C1\C([H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])=C(Cl)C(=O)[C@@](OC(=O)C([H])([H])[H])(C2=O)C([H])([H])[H])C([H])([H])[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H54Cl2N2O8/c1-11-27(3)21-29(5)15-17-33-23-35-37(41(53)45(9,57-31(7)51)43(55)39(35)47)25-49(33)19-13-14-20-50-26-38-36(24-34(50)18-16-30(6)22-28(4)12-2)40(48)44(56)46(10,42(38)54)58-32(8)52/h15-18,21-28H,11-14,19-20H2,1-10H3/b17-15+,18-16+,29-21+,30-22+/t27-,28-,45-,46-/m0/s1

> <INCHI_KEY>
GXUYGLKNAQMTRM-KNWFILBFSA-N

> <FORMULA>
C46H54Cl2N2O8

> <MOLECULAR_WEIGHT>
833.84

> <EXACT_MASS>
832.3257221

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
94.77003923777389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S)-2-{4-[(7S)-7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-2-yl]butyl}-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetate

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
8.341235844

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5561591926779257

> <JCHEM_POLAR_SURFACE_AREA>
127.36000000000001

> <JCHEM_REFRACTIVITY>
237.56500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-2-{4-[(7S)-7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butyl}-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxoisoquinolin-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
    6.7968   -4.1394    5.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527   -4.3980    4.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -4.3346    3.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8554   -5.3162    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -3.1286    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.8546    2.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -1.3106    3.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645   -0.9585    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.3297    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    1.2421    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935    2.5098    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    3.5115    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    4.7144    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    5.1455    1.0166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    5.7128   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    6.9130   -0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    5.1576   -2.0813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8442    6.2433   -2.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    4.9021   -3.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.1334   -3.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.0268   -4.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    3.4269   -2.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    4.0844   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    3.9627   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    3.1581   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.9247   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.9673    0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.2216    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -1.2354   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -1.1063   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.2892   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1450   -2.3046   -3.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6018   -3.6834   -4.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1129   -4.3512   -3.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -4.4286   -5.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -5.6161   -5.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -6.5013   -7.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -5.9361   -4.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   -2.4190   -4.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -2.1848   -5.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -1.3936   -3.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519   -0.2913   -3.5340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -1.3429   -3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.5181   -1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -0.0786   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    0.4262    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.2128    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    1.9826    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    2.1979    2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    2.6027    2.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463    3.4823    3.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7631    4.7732    2.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432    2.7914    3.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309    3.5757    5.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351   -4.1351    4.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -3.1966    5.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865   -4.9248    5.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -5.4706    5.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -3.8103    5.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -4.9547    3.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973   -5.4418    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -4.9241    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -6.3144    3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -3.2976    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -1.6426    4.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -1.6231    3.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.1990    3.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.5076    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    0.7628    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.7564    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    5.7387   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    7.1609   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    6.3625   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    4.1168   -3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224    4.9229   -5.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    3.0608   -4.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    1.7516   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.2776    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -0.5786    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1767   -2.2535    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8473    0.4820    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7176    1.5157    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    3.2209    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    2.4016    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    3.7830    3.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    5.1303    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182    4.5186    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    5.5642    3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653    1.8210    4.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115    2.5573    3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652    3.5681    4.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7328    4.6423    4.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179    3.2120    6.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.797  -4.139   5.226  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.353  -4.398   4.839  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.029  -4.335   3.412  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.855  -5.316   2.580  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.667  -3.129   2.742  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.909  -1.855   2.860  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.766  -1.311   3.899  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.165  -0.959   1.946  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.309   0.330   1.863  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.605   1.242   1.019  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.093   2.510   0.950  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.476   3.511   0.118  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.012   4.714   0.086  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       5.462   5.146   1.017  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       3.395   5.713  -0.808  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.433   6.913  -0.497  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.773   5.158  -2.081  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.844   6.243  -2.673  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.678   4.902  -3.073  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.774   4.133  -3.175  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.645   4.027  -4.418  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.147   3.427  -2.170  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.812   4.084  -1.667  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.670   3.963  -2.128  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.307   3.158  -0.644  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.780   1.925  -0.574  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.409   0.967   0.255  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.672  -0.222   0.648  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.379  -1.235  -0.335  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.265  -1.106  -1.315  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.063  -1.289  -0.481  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.133  -1.243  -1.345  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.217  -2.120  -2.390  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.145  -2.305  -3.284  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.226  -3.220  -4.366  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.170  -3.563  -4.952  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.602  -3.683  -4.689  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.113  -4.351  -3.427  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.744  -4.429  -5.824  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.058  -5.616  -5.946  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.187  -6.501  -7.136  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.305  -5.936  -4.982  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.409  -2.419  -4.832  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.149  -2.185  -5.795  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.309  -1.394  -3.768  0.00  0.00           C+0
HETATM   46 Cl   UNK     0      -6.652  -0.291  -3.534  0.00  0.00          Cl+0
HETATM   47  C   UNK     0      -4.250  -1.343  -3.041  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.010  -0.518  -1.931  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.437  -0.079  -1.001  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.725   0.426   0.096  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.666   1.213   0.777  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.664   1.983   1.914  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.558   2.198   2.851  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.836   2.603   2.178  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.246   3.482   3.245  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.763   4.773   2.602  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.443   2.791   3.927  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.031   3.576   5.030  0.00  0.00           C+0
HETATM   59  H   UNK     0       7.435  -4.135   4.346  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.883  -3.197   5.803  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.186  -4.925   5.947  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.147  -5.471   5.214  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.655  -3.810   5.512  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.973  -4.955   3.394  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.397  -5.442   1.577  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.909  -4.924   2.493  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.866  -6.314   3.085  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.971  -3.298   1.795  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.418  -1.643   4.935  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.834  -1.623   3.825  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.775  -0.199   3.992  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.519  -1.508   1.275  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.090   0.763   2.541  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.981   2.756   1.543  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.402   5.739  -3.570  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.376   7.161  -2.943  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.987   6.362  -1.978  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.696   4.117  -3.973  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.522   4.923  -5.064  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.601   3.061  -4.879  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.891   1.752  -1.145  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.585   0.278   0.923  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.869  -0.579   1.686  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.337  -1.519  -0.923  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.177  -2.253   0.197  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.236  -0.225  -1.938  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.350  -1.988  -1.996  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.963  -2.428  -0.119  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.956  -0.774   0.410  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.332  -2.834  -2.529  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.750  -3.694  -2.581  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.212  -4.361  -3.347  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.650  -5.341  -3.229  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.591  -5.904  -7.987  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.008  -7.279  -6.918  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.255  -6.961  -7.460  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.071   0.248  -1.900  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.847   0.482   0.543  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.684   1.187   0.229  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.849   2.198   3.927  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.718   1.516   2.740  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.135   3.221   2.685  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.651   2.402   1.428  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.479   3.783   3.976  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.937   5.130   1.929  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.618   4.519   1.980  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.938   5.564   3.387  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.065   1.821   4.365  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.112   2.557   3.080  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.165   3.568   4.956  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.733   4.642   4.955  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.718   3.212   6.012  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4    5   64                                             
CONECT    4    3   65   66   67                                             
CONECT    5    3    6   68                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   69   70   71                                             
CONECT    8    6    9   72                                                  
CONECT    9    8   10   73                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   74                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   23                                             
CONECT   18   17   75   76   77                                             
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   78   79   80                                             
CONECT   22   20                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   12                                                  
CONECT   26   25   27   81                                                  
CONECT   27   26   28   10                                                  
CONECT   28   27   29   82   83                                             
CONECT   29   28   30   84   85                                             
CONECT   30   29   31   86   87                                             
CONECT   31   30   32   88   89                                             
CONECT   32   31   33   49                                                  
CONECT   33   32   34   90                                                  
CONECT   34   33   35   47                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   43                                             
CONECT   38   37   91   92   93                                             
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   94   95   96                                             
CONECT   42   40                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   34                                                  
CONECT   48   47   49   97                                                  
CONECT   49   48   50   32                                                  
CONECT   50   49   51   98                                                  
CONECT   51   50   52   99                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52  100  101  102                                             
CONECT   54   52   55  103                                                  
CONECT   55   54   56   57  104                                             
CONECT   56   55  105  106  107                                             
CONECT   57   55   58  108  109                                             
CONECT   58   57  110  111  112                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74   11                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   26                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   33                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   48                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   53                                                            
CONECT  101   53                                                            
CONECT  102   53                                                            
CONECT  103   54                                                            
CONECT  104   55                                                            
CONECT  105   56                                                            
CONECT  106   56                                                            
CONECT  107   56                                                            
CONECT  108   57                                                            
CONECT  109   57                                                            
CONECT  110   58                                                            
CONECT  111   58                                                            
CONECT  112   58                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  230    0
END

RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
    6.7968   -4.1394    5.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527   -4.3980    4.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291   -4.3346    3.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8554   -5.3162    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -3.1286    2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.8546    2.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -1.3106    3.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7S)-2-{4-[(7S)-7-(acetyloxy)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-2-yl]butyl}-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetic acid	Generator

Chemical Formula

C₄₆H₅₄Cl₂N₂O₈

Average Mass

833.8400 Da

Monoisotopic Mass

832.32572 Da

IUPAC Name

(7S)-2-{4-[(7S)-7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-2-yl]butyl}-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetate

Traditional Name

(7S)-2-{4-[(7S)-7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butyl}-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxoisoquinolin-7-yl acetate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCCN1C=C2C(=O)[C@](C)(OC(C)=O)C(=O)C(Cl)=C2C=C1C=CC(C)=C[C@@H](C)CC

InChI Identifier

InChI=1S/C46H54Cl2N2O8/c1-11-27(3)21-29(5)15-17-33-23-35-37(41(53)45(9,57-31(7)51)43(55)39(35)47)25-49(33)19-13-14-20-50-26-38-36(24-34(50)18-16-30(6)22-28(4)12-2)40(48)44(56)46(10,42(38)54)58-32(8)52/h15-18,21-28H,11-14,19-20H2,1-10H3/t27-,28-,45-,46-/m0/s1

InChI Key

GXUYGLKNAQMTRM-KNWFILBFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium	NPAtlas	30702881
Penicillium sclerotiorum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.54	ALOGPS
logP	8.34	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	127.36 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	237.56 m³·mol⁻¹	ChemAxon
Polarizability	94.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026352

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682803

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Penazaphilone G (NP0019165)

MOL for NP0019165 (Penazaphilone G)

3D MOL for NP0019165 (Penazaphilone G)

3D SDF for NP0019165 (Penazaphilone G)

3D-SDF for NP0019165 (Penazaphilone G)

PDB for NP0019165 (Penazaphilone G)

3D PDB for NP0019165 (Penazaphilone G)

SMILES for NP0019165 (Penazaphilone G)

INCHI for NP0019165 (Penazaphilone G)

Structure for NP0019165 (Penazaphilone G)

3D Structure for NP0019165 (Penazaphilone G)