NP-MRD: Showing NP-Card for dihomodehydrobatzelladine C (NP0034730)

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Record Information

Version

2.0

Created at

2021-06-20 18:22:34 UTC

Updated at

2021-06-30 00:05:18 UTC

NP-MRD ID

NP0034730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dihomodehydrobatzelladine C

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1198553 belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. dihomodehydrobatzelladine C is found in Clathria calla and Monanchora arbuscula. dihomodehydrobatzelladine C was first documented in 2009 (Laville, R., et al.). Based on a literature review very few articles have been published on CHEMBL1198553.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120223D          

 88 90  0  0  0  0            999 V2000
    3.3422    3.7790   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.3074    0.0114 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6642    1.6428    1.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2376    0.1796    1.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9324   -0.4837    2.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5486   -1.9542    2.7395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.1402    3.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7403   -3.5801    3.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3113   -3.7789    4.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8635   -3.4877    3.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727   -4.2567    1.7257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9071   -3.7880    0.8327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8543   -4.2618   -0.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4116   -3.0842   -1.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0512   -1.9248   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.5772   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0415   -0.5899   -2.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    0.6751   -2.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    1.0457   -3.9951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1407    1.9042   -4.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4743    1.1401   -4.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7721    0.2248   -3.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2602   -1.1115   -3.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.0879   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -1.9772   -1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -3.2886   -2.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.2741    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.7732   -0.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3918    2.5880    1.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1522    4.0841    1.0561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2015    4.8040    0.2061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6065    4.7292    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.2028    1.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7877   -2.3541    0.6646 N   0  3  0  0  0  4  0  0  0  0  0  0
   -1.0060   -2.0602    2.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    3.9084   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    4.2295   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    4.3266    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    1.7976   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    2.2135    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    2.1871    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    1.7012    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -0.3692    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.1423    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187   -0.4276    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    0.0764    3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -2.3568    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -2.5299    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -1.8688    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.4624    3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -3.8912    4.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -4.2529    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -3.1747    4.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -4.8259    4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -3.8155    3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -5.3364    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -4.0579    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -3.9751    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -4.4605   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -5.1836   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -3.1531   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -3.0461   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    1.6367   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.1553   -4.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    2.6511   -3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.4521   -5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.5781   -5.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8958   -4.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.1469   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    0.6599   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.3832   -4.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -1.0061   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -3.4656   -3.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -4.0916   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    2.1182   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    1.9626   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    2.2208    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.4368    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    4.2167    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    4.5784    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    4.4087   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    5.8594    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    5.3442    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    3.7047    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    5.0978    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -1.3871    3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 35 37  1  0  0  0  0
  8  7  1  0  0  0  0
 37 10  1  0  0  0  0
  7  6  1  0  0  0  0
 10 11  1  0  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  1  0  0  0  0
 36 35  2  0  0  0  0
 19 20  1  0  0  0  0
 15 14  1  0  0  0  0
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 12 60  1  1  0  0  0
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 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
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 10 57  1  1  0  0  0
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  9 55  1  0  0  0  0
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  2 42  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  CHG  1  36   1
M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
    3.3422    3.7790   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.3074    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.6428    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    0.1796    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -0.4837    2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -1.9542    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -2.1402    3.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8187   -4.4605   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -5.1836   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -3.1531   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -3.0461   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    1.6367   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.1553   -4.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    2.6511   -3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.4521   -5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.5781   -5.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8958   -4.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.1469   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    0.6599   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.3832   -4.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -1.0061   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -3.4656   -3.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -4.0916   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    2.1182   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    1.9626   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    2.2208    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.4368    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    4.2167    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    4.5784    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    4.4087   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    5.8594    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    5.3442    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    3.7047    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    5.0978    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -1.3871    3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 35 37  1  0
  8  7  1  0
 37 10  1  0
  7  6  1  0
 10 11  1  0
  6  5  1  0
 11 12  1  0
  5  4  1  0
 36 35  2  0
 19 20  1  0
 15 14  1  0
 20 21  1  0
 21 22  1  0
 12 13  1  0
 22 23  1  0
 13 14  1  0
 23 24  1  0
 16 28  1  0
 24 25  1  0
 16 17  1  0
 25 27  1  0
 16 15  2  0
 25 26  2  3
 17 19  1  0
 28 29  1  0
 28 34  2  0
 29 30  1  0
 17 18  2  0
 30 31  1  0
 34 35  1  0
 31 32  1  0
 12 60  1  1
 32 33  1  0
 36 15  1  0
  4  3  1  0
 10  9  1  0
  3  2  1  0
 36 12  1  0
  2  1  1  0
 37 88  1  0
 10 57  1  1
 11 58  1  0
 11 59  1  0
 14 63  1  0
 14 64  1  0
 13 61  1  0
 13 62  1  0
  9 55  1  0
  9 56  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  6 49  1  0
  6 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 27 75  1  0
 27 76  1  0
 26 74  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
  3 43  1  0
  3 44  1  0
  2 41  1  0
  2 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  CHG  1  36   1
M  END


  Mrv1652306202120223D          

 88 90  0  0  0  0            999 V2000
    3.3422    3.7790   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.3074    0.0114 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6642    1.6428    1.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2376    0.1796    1.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9324   -0.4837    2.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5486   -1.9542    2.7395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.1402    3.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7403   -3.5801    3.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3113   -3.7789    4.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8635   -3.4877    3.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727   -4.2567    1.7257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9071   -3.7880    0.8327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8543   -4.2618   -0.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4116   -3.0842   -1.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0512   -1.9248   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.5772   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.1541   -2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1489    0.6751   -2.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    1.0457   -3.9951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1407    1.9042   -4.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4743    1.1401   -4.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7721    0.2248   -3.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2602   -1.1115   -3.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.0879   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -1.9772   -1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -3.2886   -2.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.2741    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.7732   -0.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3918    2.5880    1.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1522    4.0841    1.0561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2015    4.8040    0.2061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6065    4.7292    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.2028    1.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -1.5310    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -2.3541    0.6646 N   0  3  0  0  0  4  0  0  0  0  0  0
   -1.0060   -2.0602    2.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    3.9084   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    4.2295   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    4.3266    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    1.7976   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    2.2135    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    2.1871    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    1.7012    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -0.3692    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.1423    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187   -0.4276    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    0.0764    3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -2.3568    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -2.5299    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -1.8688    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0320    2.4521   -5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.5781   -5.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8958   -4.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.1469   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    0.6599   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.3832   -4.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -1.0061   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -3.4656   -3.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -4.0916   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    2.1182   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5746    2.2208    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.4368    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7193   -1.3871    3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 35 37  1  0  0  0  0
  8  7  1  0  0  0  0
 37 10  1  0  0  0  0
  7  6  1  0  0  0  0
 10 11  1  0  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  1  0  0  0  0
 36 35  2  0  0  0  0
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 15 14  1  0  0  0  0
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 12 13  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 16 28  1  0  0  0  0
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 16 17  1  0  0  0  0
 25 27  1  0  0  0  0
 16 15  2  0  0  0  0
 25 26  2  3  0  0  0
 17 19  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
 31 32  1  0  0  0  0
 12 60  1  1  0  0  0
 32 33  1  0  0  0  0
 36 15  1  0  0  0  0
  4  3  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
 36 12  1  0  0  0  0
  2  1  1  0  0  0  0
 37 88  1  0  0  0  0
 10 57  1  1  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 26 74  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
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 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
NP0034730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C1=C2[N+]3=C(N=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N6O2/c1-3-5-7-8-9-10-12-15-22-21-23-17-18-25-26(27(36)37-20-14-13-19-32-28(30)31)24(16-11-6-4-2)34-29(33-22)35(23)25/h22-23H,3-21H2,1-2H3,(H4,30,31,32)/p+1/t22-,23+/m1/s1

> <INCHI_KEY>
PCOULOMMFNDLIU-PKTZIBPZSA-O

> <FORMULA>
C29H51N6O2

> <MOLECULAR_WEIGHT>
515.766

> <EXACT_MASS>
515.406801326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.80512015124765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,10R)-5-[(4-carbamimidamidobutoxy)carbonyl]-10-nonyl-6-pentyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-12-ylium

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
1.2783397228615863

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.382474272388855

> <JCHEM_PKA_STRONGEST_BASIC>
11.941104124776846

> <JCHEM_POLAR_SURFACE_AREA>
117.0

> <JCHEM_REFRACTIVITY>
162.5934

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R)-5-[(4-carbamimidamidobutoxy)carbonyl]-10-nonyl-6-pentyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-12-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
    3.3422    3.7790   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.3074    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.6428    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    0.1796    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -0.4837    2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -1.9542    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -2.1402    3.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -3.5801    3.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -3.7789    4.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -3.4877    3.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727   -4.2567    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -3.7880    0.8327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8543   -4.2618   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -3.0842   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   -1.9248   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.5772   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.1541   -2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -0.5899   -2.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    0.6751   -2.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    1.0457   -3.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    1.9042   -4.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    1.1401   -4.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    0.2248   -3.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.1115   -3.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -2.0879   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -1.9772   -1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -3.2886   -2.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.2741    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.7732   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    2.5880    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    4.0841    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    4.8040    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    4.7292    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.2028    1.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -1.5310    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -2.3541    0.6646 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0060   -2.0602    2.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    3.9084   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    4.2295   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    4.3266    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    1.7976   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    2.2135    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    2.1871    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    1.7012    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -0.3692    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.1423    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187   -0.4276    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    0.0764    3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -2.3568    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -2.5299    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -1.8688    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.4624    3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -3.8912    4.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -4.2529    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -3.1747    4.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -4.8259    4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -3.8155    3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -5.3364    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -4.0579    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -3.9751    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -4.4605   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -5.1836   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -3.1531   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -3.0461   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    1.6367   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.1553   -4.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    2.6511   -3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.4521   -5.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.5781   -5.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8958   -4.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.1469   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    0.6599   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.3832   -4.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -1.0061   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -3.4656   -3.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -4.0916   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    2.1182   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    1.9626   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    2.2208    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.4368    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    4.2167    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    4.5784    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    4.4087   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    5.8594    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    5.3442    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    3.7047    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    5.0978    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -1.3871    3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 35 37  1  0
  8  7  1  0
 37 10  1  0
  7  6  1  0
 10 11  1  0
  6  5  1  0
 11 12  1  0
  5  4  1  0
 36 35  2  0
 19 20  1  0
 15 14  1  0
 20 21  1  0
 21 22  1  0
 12 13  1  0
 22 23  1  0
 13 14  1  0
 23 24  1  0
 16 28  1  0
 24 25  1  0
 16 17  1  0
 25 27  1  0
 16 15  2  0
 25 26  2  3
 17 19  1  0
 28 29  1  0
 28 34  2  0
 29 30  1  0
 17 18  2  0
 30 31  1  0
 34 35  1  0
 31 32  1  0
 12 60  1  1
 32 33  1  0
 36 15  1  0
  4  3  1  0
 10  9  1  0
  3  2  1  0
 36 12  1  0
  2  1  1  0
 37 88  1  0
 10 57  1  1
 11 58  1  0
 11 59  1  0
 14 63  1  0
 14 64  1  0
 13 61  1  0
 13 62  1  0
  9 55  1  0
  9 56  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  6 49  1  0
  6 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 27 75  1  0
 27 76  1  0
 26 74  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
  3 43  1  0
  3 44  1  0
  2 41  1  0
  2 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  CHG  1  36   1
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       3.342   3.779  -0.097  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.978   2.307   0.011  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.664   1.643   1.204  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.238   0.180   1.347  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.932  -0.484   2.539  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.549  -1.954   2.740  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.067  -2.140   3.073  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.740  -3.580   3.472  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.311  -3.779   4.005  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.864  -3.488   3.053  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.773  -4.257   1.726  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.907  -3.788   0.833  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.854  -4.262  -0.620  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.412  -3.084  -1.437  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.051  -1.925  -0.574  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.938  -0.577  -0.869  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.149  -0.154  -2.257  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.042  -0.590  -2.960  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.149   0.675  -2.612  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.103   1.046  -3.995  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.141   1.904  -4.209  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.474   1.140  -4.264  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.772   0.225  -3.072  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.260  -1.111  -3.307  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.078  -2.088  -2.399  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.042  -1.977  -1.119  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.887  -3.289  -2.962  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.578   0.274   0.184  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.439   1.773  -0.012  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.392   2.588   1.288  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.152   4.084   1.056  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.201   4.804   0.206  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.607   4.729   0.783  0.00  0.00           C+0
HETATM   34  N   UNK     0      -1.297  -0.203   1.432  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.386  -1.531   1.627  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.788  -2.354   0.665  0.00  0.00           N+1
HETATM   37  N   UNK     0      -1.006  -2.060   2.827  0.00  0.00           N+0
HETATM   38  H   UNK     0       4.422   3.908  -0.221  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.844   4.229  -0.961  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.031   4.327   0.799  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.272   1.798  -0.913  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.891   2.213   0.106  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.413   2.187   2.123  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.753   1.701   1.081  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.479  -0.369   0.429  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.150   0.142   1.472  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.019  -0.428   2.396  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.707   0.076   3.455  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.159  -2.357   3.557  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.801  -2.530   1.841  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.480  -1.869   2.192  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.787  -1.462   3.888  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.432  -3.891   4.265  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.929  -4.253   2.628  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.193  -3.175   4.914  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.229  -4.826   4.326  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.778  -3.816   3.565  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.837  -5.336   1.899  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.185  -4.058   1.230  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.894  -3.975   1.275  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.819  -4.460  -0.918  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.421  -5.184  -0.782  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.500  -3.153  -1.534  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.955  -3.046  -2.429  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.996   1.637  -4.225  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.081   0.155  -4.633  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.205   2.651  -3.407  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.032   2.452  -5.153  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.528   0.578  -5.205  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.269   1.896  -4.316  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.858   0.147  -2.948  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.373   0.660  -2.151  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.210  -1.383  -4.281  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.262  -1.006  -0.881  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.111  -3.466  -3.930  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.905  -4.092  -2.349  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.287   2.118  -0.612  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.517   1.963  -0.573  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.575   2.221   1.923  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.315   2.437   1.860  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.172   4.217   0.582  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.089   4.578   2.034  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.203   4.409  -0.816  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.914   5.859   0.126  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.290   5.344   0.188  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.990   3.705   0.772  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.629   5.098   1.813  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.719  -1.387   3.530  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1   41   42                                             
CONECT    3    4    2   43   44                                             
CONECT    4    5    3   45   46                                             
CONECT    5    6    4   47   48                                             
CONECT    6    7    5   49   50                                             
CONECT    7    8    6   51   52                                             
CONECT    8    9    7   53   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10   37   11    9   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   60   36                                             
CONECT   13   12   14   61   62                                             
CONECT   14   15   13   63   64                                             
CONECT   15   14   16   36                                                  
CONECT   16   28   17   15                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17                                                       
CONECT   20   19   21   65   66                                             
CONECT   21   20   22   67   68                                             
CONECT   22   21   23   69   70                                             
CONECT   23   22   24   71   72                                             
CONECT   24   23   25   73                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   74                                                       
CONECT   27   25   75   76                                                  
CONECT   28   16   29   34                                                  
CONECT   29   28   30   77   78                                             
CONECT   30   29   31   79   80                                             
CONECT   31   30   32   81   82                                             
CONECT   32   31   33   83   84                                             
CONECT   33   32   85   86   87                                             
CONECT   34   28   35                                                       
CONECT   35   37   36   34                                                  
CONECT   36   35   15   12                                                  
CONECT   37   35   10   88                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   37                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

RDKit          3D

88 90  0  0  0  0  0  0  0  0999 V2000
    3.3422    3.7790   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.3074    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.6428    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    0.1796    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
 35 37  1  0
  8  7  1  0
 37 10  1  0
  7  6  1  0
 10 11  1  0
  6  5  1  0
 11 12  1  0
  5  4  1  0
 36 35  2  0
 19 20  1  0
 15 14  1  0
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 10  9  1  0
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 11 59  1  0
 14 63  1  0
 14 64  1  0
 13 61  1  0
 13 62  1  0
  9 55  1  0
  9 56  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  6 49  1  0
  6 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 27 75  1  0
 27 76  1  0
 26 74  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
  3 43  1  0
  3 44  1  0
  2 41  1  0
  2 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  CHG  1  36   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₁N₆O₂

Average Mass

515.7660 Da

Monoisotopic Mass

515.40680 Da

IUPAC Name

(1S,10R)-5-[(4-carbamimidamidobutoxy)carbonyl]-10-nonyl-6-pentyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-12-ylium

Traditional Name

(1S,10R)-5-[(4-carbamimidamidobutoxy)carbonyl]-10-nonyl-6-pentyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-12-ylium

CAS Registry Number

Not Available

SMILES

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C1=C2[N+]3=C(N=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C29H50N6O2/c1-3-5-7-8-9-10-12-15-22-21-23-17-18-25-26(27(36)37-20-14-13-19-32-28(30)31)24(16-11-6-4-2)34-29(33-22)35(23)25/h22-23H,3-21H2,1-2H3,(H4,30,31,32)/p+1/t22-,23+/m1/s1

InChI Key

PCOULOMMFNDLIU-PKTZIBPZSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clathria calla	JEOL database	Laville, R., et al, J. Nat. Prod. 72, 1589 (2009)
Monanchora arbuscula	JEOL database	Laville, R., et al, J. Nat. Prod. 72, 1589 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidinecarboxylic acids

Alternative Parents

Substituents

Pyrimidine-5-carboxylic acid
Secondary aliphatic/aromatic amine
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Guanidine
Carboximidamide
Secondary amine
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxide
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.95	ALOGPS
logP	1.28	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.38	ChemAxon
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	162.59 m³·mol⁻¹	ChemAxon
Polarizability	59.81 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25052031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101881226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Laville, R., et al. (2009). Laville, R., et al, J. Nat. Prod. 72, 1589 (2009). J. Nat. Prod..

Showing NP-Card for dihomodehydrobatzelladine C (NP0034730)

MOL for NP0034730 (dihomodehydrobatzelladine C)

3D MOL for NP0034730 (dihomodehydrobatzelladine C)

3D SDF for NP0034730 (dihomodehydrobatzelladine C)

3D-SDF for NP0034730 (dihomodehydrobatzelladine C)

PDB for NP0034730 (dihomodehydrobatzelladine C)

3D PDB for NP0034730 (dihomodehydrobatzelladine C)

SMILES for NP0034730 (dihomodehydrobatzelladine C)

INCHI for NP0034730 (dihomodehydrobatzelladine C)

Structure for NP0034730 (dihomodehydrobatzelladine C)

3D Structure for NP0034730 (dihomodehydrobatzelladine C)