NP-MRD: Showing NP-Card for buxakashmiramine (NP0031513)

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Record Information

Version

2.0

Created at

2021-06-19 22:34:29 UTC

Updated at

2021-06-30 00:00:08 UTC

NP-MRD ID

NP0031513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

buxakashmiramine

Provided By

JEOL Database JEOL Logo

Description

(?)-Buxakashmiramine belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. buxakashmiramine is found in Buxus papillosa. buxakashmiramine was first documented in 2001 (PMID: 11684196). Based on a literature review very few articles have been published on (?)-Buxakashmiramine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100343D          

 99104  0  0  0  0            999 V2000
   11.7045   -0.6466   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3108   -0.9206   -1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4696    0.0203   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448   -0.4169   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    0.4316   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.0608   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -0.9114    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    0.4644   -1.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.4118   -2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    0.1123   -0.8350 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    1.3454   -0.9632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0303    1.0266   -0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4916   -0.1312   -1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1381    0.2138   -2.7107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0423   -0.2929   -1.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9595    0.7349   -0.9244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4718    0.6467   -1.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9198   -0.6136   -1.9473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7154   -0.3668   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -1.0762   -1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5733   -0.3636   -2.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6498    1.1327   -2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467   -1.0853   -2.1663 N   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8522   -0.8284   -3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -0.8751   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -2.5971   -2.0159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8584   -3.0183   -2.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1029   -1.8308   -1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1931   -2.0095    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.7113   -1.8302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7112   -2.8033   -1.2556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7101   -2.6541   -1.7912 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3629   -1.3891   -1.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8599   -1.1346   -1.6574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9646   -0.9041   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -2.3893   -1.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6644   -2.7664    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    1.7172    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    2.1643    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200    3.4024    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    4.2560    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    1.3168   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0454    1.8223   -0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2150   -1.5427   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777   -0.4538   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9452    0.1672   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8871   -1.4234   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    1.2950   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    1.2662   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    2.4262   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.1739    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.1514   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.7366   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.9376   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    0.7683    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -0.4269   -3.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    1.2578   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    1.7516   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.6733    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    1.5456   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.7267   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    0.4730   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -1.2356   -4.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.1024   -3.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890   -0.9697   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776   -0.4488   -3.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    1.6788   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556    1.5953   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336    1.3069   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2022    0.2090   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581   -1.0615   -4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7223   -1.4789   -3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2722   -1.5421   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7639    0.1523   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7002   -1.1194   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013   -3.1618   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -2.8271   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -3.2074   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -3.9569   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -1.9676    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -1.2631    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -2.9906    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.8767   -2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -3.7911   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -2.7630   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -3.5434   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -2.6404   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -1.5593   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    0.0192   -3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -1.7275   -3.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -0.8512   -3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -3.2488   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -2.2382   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -2.2126    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    2.3293    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902    5.1739    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697    4.5320    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    3.7968    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9876    2.7244   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 83  1  6  0  0  0
 13 12  1  1  0  0  0
 18 19  1  6  0  0  0
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 20 21  1  0  0  0  0
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 15 14  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   11.7045   -0.6466   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3108   -0.9206   -1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4696    0.0203   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448   -0.4169   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    0.4316   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.0608   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -0.9114    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    0.4644   -1.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.4118   -2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    0.1123   -0.8350 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    1.3454   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    1.0266   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -0.1312   -1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1381    0.2138   -2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -0.2929   -1.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9595    0.7349   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    0.6467   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -0.6136   -1.9473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7154   -0.3668   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -1.0762   -1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5733   -0.3636   -2.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6498    1.1327   -2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467   -1.0853   -2.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8522   -0.8284   -3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -0.8751   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1029   -1.8308   -1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6215   -1.7113   -1.8302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7112   -2.8033   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -2.6541   -1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.3891   -1.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8599   -1.1346   -1.6574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9646   -0.9041   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -2.3893   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -2.7664    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    1.7172    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    2.1643    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200    3.4024    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    4.2560    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    1.3168   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0454    1.8223   -0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2150   -1.5427   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100343D          

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  3  2  1  0  0  0  0
 31 30  1  0  0  0  0
  2  1  1  0  0  0  0
 34 35  1  0  0  0  0
 42 43  1  0  0  0  0
 13 14  1  0  0  0  0
 39 40  1  0  0  0  0
 15 30  1  0  0  0  0
 40 41  1  0  0  0  0
 15 14  1  0  0  0  0
 36 37  1  0  0  0  0
 34 33  1  0  0  0  0
  8  9  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 10 51  1  1  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
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 35 89  1  0  0  0  0
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 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 19 62  1  0  0  0  0
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 21 66  1  6  0  0  0
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  4 47  1  0  0  0  0
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  1 44  1  0  0  0  0
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 37 94  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)N(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1(C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56N2O5/c1-22(37(5)6)24-12-14-34(4)28-11-10-27-32(2,21-39)29(13-15-35(27)20-36(28,35)17-16-33(24,34)3)38(7)31(41)23-18-25(42-8)30(40)26(19-23)43-9/h18-19,22,24,27-29,39-40H,10-17,20-21H2,1-9H3/t22-,24+,27-,28-,29-,32-,33+,34-,35+,36-/m0/s1

> <INCHI_KEY>
HIEGBZPNSCMIJU-IHXOVPCESA-N

> <FORMULA>
C36H56N2O5

> <MOLECULAR_WEIGHT>
596.853

> <EXACT_MASS>
596.418922911

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.02618482900421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,3R,6S,7S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
3.4923040379795953

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.060888553865436

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.375518810958285

> <JCHEM_PKA_STRONGEST_BASIC>
10.305066931711654

> <JCHEM_POLAR_SURFACE_AREA>
82.47000000000001

> <JCHEM_REFRACTIVITY>
170.4288

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,3R,6S,7S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   11.7045   -0.6466   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3108   -0.9206   -1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4696    0.0203   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448   -0.4169   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    0.4316   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.0608   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -0.9114    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    0.4644   -1.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.4118   -2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    0.1123   -0.8350 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    1.3454   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    1.0266   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -0.1312   -1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0423   -0.2929   -1.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3931   -1.0762   -1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5733   -0.3636   -2.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.8467   -1.0853   -2.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8584   -3.0183   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9646   -0.9041   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7724    2.1643    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2709    4.2560    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    1.3168   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0454    1.8223   -0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6573    2.3293    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902    5.1739    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8688    3.7968    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0
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  6  7  2  0
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  4  3  2  0
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 20 18  1  0
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  8  9  1  0
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 27 78  1  0
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 26 76  1  0
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 35 89  1  0
 35 90  1  0
 35 91  1  0
 14 56  1  0
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 19 62  1  0
 19 63  1  0
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 21 66  1  6
 22 67  1  0
 22 68  1  0
 22 69  1  0
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 29 80  1  0
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 36 92  1  0
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  4 47  1  0
 38 95  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 43 99  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 37 94  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      11.704  -0.647  -1.365  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.311  -0.921  -1.363  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.470   0.020  -0.837  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.145  -0.417  -0.754  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.153   0.432  -0.258  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.766  -0.061  -0.179  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.520  -0.911   0.673  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.812   0.464  -1.059  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.160   1.412  -2.118  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.383   0.112  -0.835  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.466   1.345  -0.963  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.030   1.027  -0.564  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.492  -0.131  -1.386  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.138   0.214  -2.711  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.042  -0.293  -1.597  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.960   0.735  -0.924  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.472   0.647  -1.200  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.920  -0.614  -1.947  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.715  -0.367  -3.472  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.393  -1.076  -1.691  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.573  -0.364  -2.425  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.650   1.133  -2.087  0.00  0.00           C+0
HETATM   23  N   UNK     0      -7.847  -1.085  -2.166  0.00  0.00           N+0
HETATM   24  C   UNK     0      -8.852  -0.828  -3.197  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.416  -0.875  -0.836  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.337  -2.597  -2.016  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.858  -3.018  -2.008  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.103  -1.831  -1.383  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.193  -2.010   0.165  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.621  -1.711  -1.830  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.711  -2.803  -1.256  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.710  -2.654  -1.791  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.363  -1.389  -1.212  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.860  -1.135  -1.657  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.965  -0.904  -3.180  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.725  -2.389  -1.351  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.664  -2.766   0.018  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.457   1.717   0.198  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.772   2.164   0.123  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.220   3.402   0.518  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.271   4.256   1.149  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.771   1.317  -0.403  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.045   1.822  -0.471  0.00  0.00           O+0
HETATM   44  H   UNK     0      12.215  -1.543  -1.732  0.00  0.00           H+0
HETATM   45  H   UNK     0      12.078  -0.454  -0.354  0.00  0.00           H+0
HETATM   46  H   UNK     0      11.945   0.167  -2.056  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.887  -1.423  -1.077  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.502   1.295  -2.979  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.187   1.266  -2.461  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.058   2.426  -1.721  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.314  -0.174   0.224  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.842   2.151  -0.321  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.474   1.737  -1.986  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.438   1.938  -0.694  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.982   0.768   0.501  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.046  -0.427  -3.567  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.211   1.258  -3.001  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.652   1.752  -1.198  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.796   0.673   0.159  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.768   1.546  -1.753  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.996   0.727  -0.238  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.324   0.473  -3.823  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.989  -1.236  -4.078  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.687  -0.102  -3.727  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.589  -0.970  -0.618  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.378  -0.449  -3.501  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.814   1.679  -2.530  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.556   1.595  -2.492  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.634   1.307  -1.006  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.202   0.209  -3.197  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.458  -1.062  -4.193  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.722  -1.479  -3.052  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.272  -1.542  -0.684  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.764   0.152  -0.685  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.700  -1.119  -0.046  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.901  -3.162  -1.265  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.773  -2.827  -2.995  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.526  -3.207  -3.036  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.717  -3.957  -1.461  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.216  -1.968   0.547  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.615  -1.263   0.714  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.809  -2.991   0.468  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.611  -1.877  -2.917  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.096  -3.791  -1.534  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.677  -2.763  -0.161  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.273  -3.543  -1.490  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.693  -2.640  -2.886  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.391  -1.559  -0.124  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.477   0.019  -3.501  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.517  -1.728  -3.745  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.011  -0.851  -3.500  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.391  -3.249  -1.941  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.775  -2.238  -1.627  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.330  -2.213   0.487  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.657   2.329   0.600  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.790   5.174   1.441  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.470   4.532   0.456  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.869   3.797   2.059  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.988   2.724  -0.100  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4   42    2                                                  
CONECT    4    5    3   47                                                  
CONECT    5    6    4   38                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    6   10    9                                                  
CONECT    9    8   48   49   50                                             
CONECT   10   11   34    8   51                                             
CONECT   11   10   12   52   53                                             
CONECT   12   13   11   54   55                                             
CONECT   13   12   33   15   14                                             
CONECT   14   13   15   56   57                                             
CONECT   15   16   13   30   14                                             
CONECT   16   15   17   58   59                                             
CONECT   17   18   16   60   61                                             
CONECT   18   19   17   28   20                                             
CONECT   19   18   62   63   64                                             
CONECT   20   21   65   26   18                                             
CONECT   21   20   22   23   66                                             
CONECT   22   21   67   68   69                                             
CONECT   23   21   24   25                                                  
CONECT   24   23   70   71   72                                             
CONECT   25   23   73   74   75                                             
CONECT   26   27   20   76   77                                             
CONECT   27   28   26   78   79                                             
CONECT   28   30   18   29   27                                             
CONECT   29   28   80   81   82                                             
CONECT   30   83   28   31   15                                             
CONECT   31   32   30   84   85                                             
CONECT   32   33   31   86   87                                             
CONECT   33   13   88   32   34                                             
CONECT   34   36   10   35   33                                             
CONECT   35   34   89   90   91                                             
CONECT   36   34   37   92   93                                             
CONECT   37   36   94                                                       
CONECT   38   39    5   95                                                  
CONECT   39   42   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   96   97   98                                             
CONECT   42    3   39   43                                                  
CONECT   43   42   99                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   43                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
   11.7045   -0.6466   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3108   -0.9206   -1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4696    0.0203   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448   -0.4169   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1526    0.4316   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.0608   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -0.9114    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    0.4644   -1.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.4118   -2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    0.1123   -0.8350 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    1.3454   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    1.0266   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -0.1312   -1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1381    0.2138   -2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -0.2929   -1.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9595    0.7349   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    0.6467   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -0.6136   -1.9473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7154   -0.3668   -3.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -1.0762   -1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5733   -0.3636   -2.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6498    1.1327   -2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467   -1.0853   -2.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8522   -0.8284   -3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -0.8751   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -2.5971   -2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -3.0183   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -1.8308   -1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1931   -2.0095    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.7113   -1.8302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7112   -2.8033   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -2.6541   -1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.3891   -1.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8599   -1.1346   -1.6574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9646   -0.9041   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -2.3893   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -2.7664    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    1.7172    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    2.1643    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200    3.4024    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    4.2560    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    1.3168   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0454    1.8223   -0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2150   -1.5427   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777   -0.4538   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9452    0.1672   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8871   -1.4234   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    1.2950   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    1.2662   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    2.4262   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.1739    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.1514   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.7366   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.9376   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    0.7683    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -0.4269   -3.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    1.2578   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    1.7516   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.6733    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    1.5456   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.7267   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    0.4730   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -1.2356   -4.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.1024   -3.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890   -0.9697   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776   -0.4488   -3.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    1.6788   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556    1.5953   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336    1.3069   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2022    0.2090   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581   -1.0615   -4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7223   -1.4789   -3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2722   -1.5421   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7639    0.1523   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7002   -1.1194   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9013   -3.1618   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7731   -2.8271   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -3.2074   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -3.9569   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -1.9676    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -1.2631    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -2.9906    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.8767   -2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -3.7911   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -2.7630   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -3.5434   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -2.6404   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -1.5593   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    0.0192   -3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -1.7275   -3.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -0.8512   -3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -3.2488   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -2.2382   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -2.2126    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    2.3293    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902    5.1739    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697    4.5320    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    3.7968    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9876    2.7244   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 83  1  6
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  9 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆N₂O₅

Average Mass

596.8530 Da

Monoisotopic Mass

596.41892 Da

IUPAC Name

N-[(1S,3R,6S,7S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)N(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1(C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H56N2O5/c1-22(37(5)6)24-12-14-34(4)28-11-10-27-32(2,21-39)29(13-15-35(27)20-36(28,35)17-16-33(24,34)3)38(7)31(41)23-18-25(42-8)30(40)26(19-23)43-9/h18-19,22,24,27-29,39-40H,10-17,20-21H2,1-9H3/t22-,24+,27-,28-,29-,32-,33+,34-,35+,36-/m0/s1

InChI Key

HIEGBZPNSCMIJU-IHXOVPCESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Buxus papillosa	JEOL database	Atta-ur-Rahman, et al, Phytochemistry 58, 963 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
22-azasteroid
9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Steroidal alkaloid
Azasteroid
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Benzamide
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Ether
Carboxylic acid derivative
Primary alcohol
Organopnictogen compound
Amine
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.7	ALOGPS
logP	3.49	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	10.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.47 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.43 m³·mol⁻¹	ChemAxon
Polarizability	71.03 Å³	ChemAxon
Number of Rings	6	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

8501651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bracket

METLIN ID

Not Available

PubChem Compound

10326189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Atta-ur-Rahman, Parveen S, Khalid A, Farooq A, Choudhary MI: Acetyl and butyrylcholinesterase-inhibiting triterpenoid alkaloids from Buxus papillosa. Phytochemistry. 2001 Nov;58(6):963-8. doi: 10.1016/s0031-9422(01)00332-6. [PubMed:11684196 ]
Atta-ur-Rahman, et al. (2001). Atta-ur-Rahman, et al, Phytochemistry 58, 963 (2001) . Phytochem..

Showing NP-Card for buxakashmiramine (NP0031513)

MOL for NP0031513 (buxakashmiramine)

3D MOL for NP0031513 (buxakashmiramine)

3D SDF for NP0031513 (buxakashmiramine)

3D-SDF for NP0031513 (buxakashmiramine)

PDB for NP0031513 (buxakashmiramine)

3D PDB for NP0031513 (buxakashmiramine)

SMILES for NP0031513 (buxakashmiramine)

INCHI for NP0031513 (buxakashmiramine)

Structure for NP0031513 (buxakashmiramine)

3D Structure for NP0031513 (buxakashmiramine)