NP-MRD: Showing NP-Card for Streptoxamine (NP0017992)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 02:37:18 UTC

Updated at

2021-07-15 17:27:00 UTC

NP-MRD ID

NP0017992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Streptoxamine

Provided By

NPAtlas

Description

Streptoxamine is found in Streptomyces. Streptoxamine was first documented in 2018 (PMID: 29702144). Based on a literature review very few articles have been published on Streptoxamine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107383D          

114116  0  0  0  0            999 V2000
  -15.9001    1.6595    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1662    2.8471    2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7852    2.7827    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0457    3.0331    3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6002    3.3662    4.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6874    2.9521    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0613    2.6256    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060    2.3722    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1771    2.4520    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9778    2.2170    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1126    2.0186    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7128    1.7809   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6321    1.9297    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713    2.1796    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5478    2.0014    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    1.6596   -0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    1.3760   -1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9507   -0.0869   -1.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6117   -0.5110    0.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3566   -2.0346    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9961   -2.5560    1.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7515   -2.0287    1.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.8868    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.7358    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -2.2750    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -3.9452    0.8484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2384   -4.5813    0.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2842   -3.7222   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -2.5055    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -4.3376   -1.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -3.5243   -1.8872 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6435   -3.2076   -0.9041 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6888   -2.3324   -1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9106   -2.1931   -0.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5489   -3.6065   -0.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8998   -4.0229   -1.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -4.6989   -2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   -3.8063   -2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -4.0536   -3.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -3.3289   -1.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8086   -2.0156   -2.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0894   -1.6363   -1.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -0.4176   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    0.3939   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397   -0.1410   -1.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3243    1.3313   -1.6076 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2841    2.0001   -0.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5480    3.4961   -0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5008    4.0592    0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7501    5.4869    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    6.3653   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    5.8778    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2458    5.0239    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7485    7.1627    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454    1.6151   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000    1.2752   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889    2.5308    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9097    2.7649    3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7615    1.7024    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2822    0.7741    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2683    1.6577    3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0508    3.5491    5.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0784    3.1437    4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7888    1.9783   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988    2.1281    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    2.0046   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    1.7337   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -0.3362   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176   -0.7147   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   -0.0051    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -0.2881    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -2.5175   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -2.2517   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -2.1519    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.6775    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -0.9534    3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -4.6956    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -3.7557   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -5.6089    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -4.7330    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.3632   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.5846   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -4.1101   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -2.6793   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -4.1753   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.2908   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -2.5870   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.5462   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -1.8751    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -3.4762    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -4.2871    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -4.5838   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -3.2274   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895   -4.0834   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -2.0504   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043   -1.1837   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769   -2.2923   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1964   -0.6064   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -0.6444   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3100    1.6904   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3355    1.4821   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929    1.8124   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3603    1.5223    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5564    3.6660   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715    3.9333   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    3.5545    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110    3.9359   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    7.2849   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618    4.7606    3.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    5.5176    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042    4.0664    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6641    0.2975   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5770    2.0496   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577    1.3648   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 16 55  1  0  0  0  0
 55 56  1  0  0  0  0
 14 57  1  0  0  0  0
 57 58  2  0  0  0  0
  9  3  1  0  0  0  0
 55 13  2  0  0  0  0
 57  7  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  5 62  1  0  0  0  0
  6 63  1  0  0  0  0
 10 64  1  0  0  0  0
 15 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 23 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 37 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 42 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 46100  1  0  0  0  0
 46101  1  0  0  0  0
 47102  1  0  0  0  0
 47103  1  0  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 49106  1  0  0  0  0
 49107  1  0  0  0  0
 51108  1  0  0  0  0
 53109  1  0  0  0  0
 53110  1  0  0  0  0
 53111  1  0  0  0  0
 56112  1  0  0  0  0
 56113  1  0  0  0  0
 56114  1  0  0  0  0
M  END

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
  -15.9001    1.6595    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1662    2.8471    2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7852    2.7827    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0457    3.0331    3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6002    3.3662    4.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6874    2.9521    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0613    2.6256    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060    2.3722    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1771    2.4520    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9778    2.2170    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1126    2.0186    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7128    1.7809   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6321    1.9297    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713    2.1796    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5478    2.0014    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    1.6596   -0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    1.3760   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -0.0869   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -0.5110    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566   -2.0346    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961   -2.5560    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -2.0287    1.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.8868    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.7358    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -2.2750    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -3.9452    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -4.5813    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -3.7222   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -2.5055    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -4.3376   -1.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -3.5243   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -3.2076   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -2.3324   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -2.1931   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -3.6065   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -4.0229   -1.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -4.6989   -2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   -3.8063   -2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -4.0536   -3.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -3.3289   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086   -2.0156   -2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894   -1.6363   -1.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -0.4176   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    0.3939   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397   -0.1410   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    1.3313   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    2.0001   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480    3.4961   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008    4.0592    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501    5.4869    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    6.3653   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    5.8778    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2458    5.0239    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7485    7.1627    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454    1.6151   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000    1.2752   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889    2.5308    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9097    2.7649    3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7615    1.7024    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2822    0.7741    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2683    1.6577    3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0508    3.5491    5.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0784    3.1437    4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7888    1.9783   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988    2.1281    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    2.0046   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    1.7337   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -0.3362   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176   -0.7147   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   -0.0051    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -0.2881    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -2.5175   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -2.2517   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -2.1519    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.6775    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -0.9534    3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -4.6956    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -3.7557   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -5.6089    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -4.7330    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.3632   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.5846   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -4.1101   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -2.6793   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -4.1753   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.2908   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -2.5870   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.5462   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -1.8751    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -3.4762    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -4.2871    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -4.5838   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -3.2274   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895   -4.0834   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -2.0504   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043   -1.1837   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769   -2.2923   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1964   -0.6064   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -0.6444   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3100    1.6904   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3355    1.4821   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929    1.8124   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3603    1.5223    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5564    3.6660   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715    3.9333   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    3.5545    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110    3.9359   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    7.2849   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618    4.7606    3.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    5.5176    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042    4.0664    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6641    0.2975   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5770    2.0496   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577    1.3648   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 16 55  1  0
 55 56  1  0
 14 57  1  0
 57 58  2  0
  9  3  1  0
 55 13  2  0
 57  7  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  0
  6 63  1  0
 10 64  1  0
 15 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 23 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 37 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 51108  1  0
 53109  1  0
 53110  1  0
 53111  1  0
 56112  1  0
 56113  1  0
 56114  1  0
M  END


  Mrv1652307042107383D          

114116  0  0  0  0            999 V2000
  -15.9001    1.6595    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1662    2.8471    2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7852    2.7827    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0457    3.0331    3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6002    3.3662    4.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6874    2.9521    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0613    2.6256    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060    2.3722    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1771    2.4520    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9778    2.2170    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1126    2.0186    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7128    1.7809   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6321    1.9297    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713    2.1796    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5478    2.0014    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    1.6596   -0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    1.3760   -1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9507   -0.0869   -1.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6117   -0.5110    0.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3566   -2.0346    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9961   -2.5560    1.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7515   -2.0287    1.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.8868    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.7358    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -2.2750    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -3.9452    0.8484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2384   -4.5813    0.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2842   -3.7222   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -2.5055    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -4.3376   -1.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -3.5243   -1.8872 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6435   -3.2076   -0.9041 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6888   -2.3324   -1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9106   -2.1931   -0.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5489   -3.6065   -0.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8998   -4.0229   -1.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -4.6989   -2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   -3.8063   -2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -4.0536   -3.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -3.3289   -1.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8086   -2.0156   -2.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0894   -1.6363   -1.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -0.4176   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    0.3939   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397   -0.1410   -1.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3243    1.3313   -1.6076 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2841    2.0001   -0.7141 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5480    3.4961   -0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5008    4.0592    0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7501    5.4869    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    6.3653   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    5.8778    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2458    5.0239    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7485    7.1627    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454    1.6151   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000    1.2752   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889    2.5308    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9097    2.7649    3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7615    1.7024    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2822    0.7741    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2683    1.6577    3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0508    3.5491    5.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0784    3.1437    4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7888    1.9783   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988    2.1281    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    2.0046   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    1.7337   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -0.3362   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176   -0.7147   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   -0.0051    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -0.2881    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -2.5175   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -2.2517   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -2.1519    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.6775    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -0.9534    3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -4.6956    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -3.7557   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -5.6089    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -4.7330    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.3632   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.5846   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -4.1101   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -2.6793   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -4.1753   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.2908   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -2.5870   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.5462   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -1.8751    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -3.4762    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -4.2871    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -4.5838   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -3.2274   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895   -4.0834   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -2.0504   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043   -1.1837   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769   -2.2923   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1964   -0.6064   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -0.6444   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3100    1.6904   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3355    1.4821   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929    1.8124   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3603    1.5223    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5564    3.6660   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715    3.9333   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    3.5545    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110    3.9359   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    7.2849   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618    4.7606    3.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    5.5176    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042    4.0664    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6641    0.2975   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5770    2.0496   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577    1.3648   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 16 55  1  0  0  0  0
 55 56  1  0  0  0  0
 14 57  1  0  0  0  0
 57 58  2  0  0  0  0
  9  3  1  0  0  0  0
 55 13  2  0  0  0  0
 57  7  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  5 62  1  0  0  0  0
  6 63  1  0  0  0  0
 10 64  1  0  0  0  0
 15 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 23 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 37 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 42 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 46100  1  0  0  0  0
 46101  1  0  0  0  0
 47102  1  0  0  0  0
 47103  1  0  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 49106  1  0  0  0  0
 49107  1  0  0  0  0
 51108  1  0  0  0  0
 53109  1  0  0  0  0
 53110  1  0  0  0  0
 53111  1  0  0  0  0
 56112  1  0  0  0  0
 56113  1  0  0  0  0
 56114  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])=C2C(=C1C([H])([H])[H])C(=O)C1=C(O[H])C(OC([H])([H])[H])=C(O[H])C([H])=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H56N6O13/c1-25-34-28(36(52)27-23-29(47)39(58-3)38(54)35(27)37(34)53)24-42(25)19-9-6-12-22-44(56)32(50)15-14-31(49)40-17-8-5-11-21-45(57)33(51)16-18-41-30(48)13-7-4-10-20-43(55)26(2)46/h23-24,47,54-57H,4-22H2,1-3H3,(H,40,49)(H,41,48)

> <INCHI_KEY>
BWECLXDTOLWLAB-UHFFFAOYSA-N

> <FORMULA>
C39H56N6O13

> <MOLECULAR_WEIGHT>
816.906

> <EXACT_MASS>
816.390535887

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
87.54065739292949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-(5-{6,8-dihydroxy-7-methoxy-1-methyl-4,9-dioxo-2H,4H,9H-benzo[f]isoindol-2-yl}pentyl)-N'-hydroxy-N-(5-{N-hydroxy-3-[6-(N-hydroxyacetamido)hexanamido]propanamido}pentyl)butanediamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.0678419509999977

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.084310651318635

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.616069338461143

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2696448057274385

> <JCHEM_POLAR_SURFACE_AREA>
268.58

> <JCHEM_REFRACTIVITY>
211.25920000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-(5-{6,8-dihydroxy-7-methoxy-1-methyl-4,9-dioxobenzo[f]isoindol-2-yl}pentyl)-N'-hydroxy-N-(5-{N-hydroxy-3-[6-(N-hydroxyacetamido)hexanamido]propanamido}pentyl)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
  -15.9001    1.6595    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1662    2.8471    2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7852    2.7827    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0457    3.0331    3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6002    3.3662    4.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6874    2.9521    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0613    2.6256    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060    2.3722    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1771    2.4520    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9778    2.2170    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1126    2.0186    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7128    1.7809   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6321    1.9297    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713    2.1796    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5478    2.0014    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    1.6596   -0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    1.3760   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -0.0869   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -0.5110    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566   -2.0346    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961   -2.5560    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -2.0287    1.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.8868    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.7358    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -2.2750    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -3.9452    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -4.5813    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -3.7222   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -2.5055    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -4.3376   -1.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -3.5243   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -3.2076   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -2.3324   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -2.1931   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -3.6065   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -4.0229   -1.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -4.6989   -2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   -3.8063   -2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -4.0536   -3.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -3.3289   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086   -2.0156   -2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894   -1.6363   -1.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -0.4176   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    0.3939   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397   -0.1410   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    1.3313   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    2.0001   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480    3.4961   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008    4.0592    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501    5.4869    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    6.3653   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    5.8778    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2458    5.0239    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7485    7.1627    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454    1.6151   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000    1.2752   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889    2.5308    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9097    2.7649    3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7615    1.7024    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2822    0.7741    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2683    1.6577    3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0508    3.5491    5.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0784    3.1437    4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7888    1.9783   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988    2.1281    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    2.0046   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    1.7337   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -0.3362   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176   -0.7147   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   -0.0051    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -0.2881    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -2.5175   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -2.2517   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -2.1519    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.6775    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -0.9534    3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -4.6956    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -3.7557   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -5.6089    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -4.7330    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.3632   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.5846   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -4.1101   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -2.6793   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -4.1753   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.2908   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -2.5870   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.5462   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -1.8751    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -3.4762    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -4.2871    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -4.5838   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -3.2274   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895   -4.0834   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -2.0504   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043   -1.1837   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769   -2.2923   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1964   -0.6064   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -0.6444   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3100    1.6904   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3355    1.4821   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929    1.8124   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3603    1.5223    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5564    3.6660   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715    3.9333   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    3.5545    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110    3.9359   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    7.2849   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618    4.7606    3.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    5.5176    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042    4.0664    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6641    0.2975   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5770    2.0496   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577    1.3648   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 16 55  1  0
 55 56  1  0
 14 57  1  0
 57 58  2  0
  9  3  1  0
 55 13  2  0
 57  7  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  0
  6 63  1  0
 10 64  1  0
 15 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 23 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 37 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 51108  1  0
 53109  1  0
 53110  1  0
 53111  1  0
 56112  1  0
 56113  1  0
 56114  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -15.900   1.660   2.797  0.00  0.00           C+0
HETATM    2  O   UNK     0     -15.166   2.847   2.596  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.785   2.783   2.564  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.046   3.033   3.685  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.600   3.366   4.911  0.00  0.00           O+0
HETATM    6  C   UNK     0     -11.687   2.952   3.596  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.061   2.626   2.405  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.806   2.372   1.271  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.177   2.452   1.355  0.00  0.00           C+0
HETATM   10  O   UNK     0     -13.978   2.217   0.297  0.00  0.00           O+0
HETATM   11  C   UNK     0     -11.113   2.019   0.043  0.00  0.00           C+0
HETATM   12  O   UNK     0     -11.713   1.781  -1.009  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.632   1.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.871   2.180   1.122  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.548   2.001   0.740  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.459   1.660  -0.545  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.275   1.376  -1.371  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.951  -0.087  -1.351  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.612  -0.511   0.090  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.357  -2.035   0.050  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.996  -2.556   1.387  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.752  -2.029   1.888  0.00  0.00           N+0
HETATM   23  O   UNK     0      -3.685  -0.887   2.593  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.499  -2.736   1.635  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.446  -2.275   2.106  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.551  -3.945   0.848  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.238  -4.581   0.570  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.284  -3.722  -0.162  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.119  -2.506   0.024  0.00  0.00           O+0
HETATM   30  N   UNK     0       0.532  -4.338  -1.196  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.506  -3.524  -1.887  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.644  -3.208  -0.904  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.689  -2.332  -1.507  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.911  -2.193  -0.604  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.549  -3.607  -0.486  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.900  -4.023  -1.822  0.00  0.00           N+0
HETATM   37  O   UNK     0       4.956  -4.699  -2.581  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.131  -3.806  -2.407  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.278  -4.054  -3.675  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.353  -3.329  -1.756  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.809  -2.016  -2.375  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.089  -1.636  -1.845  0.00  0.00           N+0
HETATM   43  C   UNK     0      10.710  -0.418  -2.175  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.137   0.394  -2.925  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.040  -0.141  -1.611  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.324   1.331  -1.608  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.284   2.000  -0.714  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.548   3.496  -0.601  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.501   4.059   0.324  0.00  0.00           C+0
HETATM   50  N   UNK     0      10.750   5.487   0.539  0.00  0.00           N+0
HETATM   51  O   UNK     0      10.172   6.365  -0.308  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.572   5.878   1.604  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.246   5.024   2.547  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.749   7.163   1.764  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.745   1.615  -1.008  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.100   1.275  -2.395  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.589   2.531   2.332  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.910   2.765   3.362  0.00  0.00           O+0
HETATM   59  H   UNK     0     -16.762   1.702   2.061  0.00  0.00           H+0
HETATM   60  H   UNK     0     -15.282   0.774   2.530  0.00  0.00           H+0
HETATM   61  H   UNK     0     -16.268   1.658   3.831  0.00  0.00           H+0
HETATM   62  H   UNK     0     -13.051   3.549   5.720  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.078   3.144   4.466  0.00  0.00           H+0
HETATM   64  H   UNK     0     -13.789   1.978  -0.606  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.699   2.128   1.422  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.470   2.005  -0.955  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.473   1.734  -2.409  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.093  -0.336  -2.015  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.818  -0.715  -1.621  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.702  -0.005   0.408  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.513  -0.288   0.689  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.323  -2.518  -0.330  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.601  -2.252  -0.714  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.782  -2.152   2.104  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.012  -3.678   1.429  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.897  -0.953   3.201  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.182  -4.696   1.450  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.114  -3.756  -0.107  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.289  -5.609   0.149  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.751  -4.733   1.597  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.412  -5.363  -1.431  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.071  -2.585  -2.287  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.897  -4.110  -2.748  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.185  -2.679  -0.013  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.979  -4.175  -0.527  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.253  -1.291  -1.564  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.973  -2.587  -2.544  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.654  -1.546  -1.072  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.658  -1.875   0.389  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.456  -3.476   0.110  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.874  -4.287   0.051  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.184  -4.584  -3.544  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.204  -3.227  -0.675  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.190  -4.083  -1.895  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.756  -2.050  -3.474  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.104  -1.184  -2.066  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.577  -2.292  -1.187  0.00  0.00           H+0
HETATM   98  H   UNK     0      12.196  -0.606  -0.594  0.00  0.00           H+0
HETATM   99  H   UNK     0      12.850  -0.644  -2.229  0.00  0.00           H+0
HETATM  100  H   UNK     0      12.310   1.690  -2.642  0.00  0.00           H+0
HETATM  101  H   UNK     0      13.335   1.482  -1.150  0.00  0.00           H+0
HETATM  102  H   UNK     0      10.293   1.812  -1.129  0.00  0.00           H+0
HETATM  103  H   UNK     0      11.360   1.522   0.286  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.556   3.666  -0.242  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.371   3.933  -1.631  0.00  0.00           H+0
HETATM  106  H   UNK     0      10.606   3.555   1.324  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.511   3.936  -0.122  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.481   7.285  -0.077  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.562   4.761   3.408  0.00  0.00           H+0
HETATM  110  H   UNK     0      13.157   5.518   3.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      12.604   4.066   2.100  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.664   0.298  -2.677  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.577   2.050  -3.032  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.158   1.365  -2.632  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   62                                                       
CONECT    6    4    7   63                                                  
CONECT    7    6    8   57                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   64                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   55                                                  
CONECT   14   13   15   57                                                  
CONECT   15   14   16   65                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18   66   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19   18   20   70   71                                             
CONECT   20   19   21   72   73                                             
CONECT   21   20   22   74   75                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   76                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   77   78                                             
CONECT   27   26   28   79   80                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   81                                                  
CONECT   31   30   32   82   83                                             
CONECT   32   31   33   84   85                                             
CONECT   33   32   34   86   87                                             
CONECT   34   33   35   88   89                                             
CONECT   35   34   36   90   91                                             
CONECT   36   35   37   38                                                  
CONECT   37   36   92                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   93   94                                             
CONECT   41   40   42   95   96                                             
CONECT   42   41   43   97                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   98   99                                             
CONECT   46   45   47  100  101                                             
CONECT   47   46   48  102  103                                             
CONECT   48   47   49  104  105                                             
CONECT   49   48   50  106  107                                             
CONECT   50   49   51   52                                                  
CONECT   51   50  108                                                       
CONECT   52   50   53   54                                                  
CONECT   53   52  109  110  111                                             
CONECT   54   52                                                            
CONECT   55   16   56   13                                                  
CONECT   56   55  112  113  114                                             
CONECT   57   14   58    7                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64   10                                                            
CONECT   65   15                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   23                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   37                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   51                                                            
CONECT  109   53                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   56                                                            
CONECT  113   56                                                            
CONECT  114   56                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  232    0
END

RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
  -15.9001    1.6595    2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1662    2.8471    2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7852    2.7827    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0457    3.0331    3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6002    3.3662    4.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6874    2.9521    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0613    2.6256    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060    2.3722    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1771    2.4520    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9778    2.2170    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1126    2.0186    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7128    1.7809   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6321    1.9297    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8713    2.1796    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5478    2.0014    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4588    1.6596   -0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    1.3760   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -0.0869   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -0.5110    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566   -2.0346    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961   -2.5560    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -2.0287    1.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.8868    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.7358    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -2.2750    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -3.9452    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -4.5813    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -3.7222   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -2.5055    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -4.3376   -1.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -3.5243   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -3.2076   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -2.3324   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -2.1931   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -3.6065   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -4.0229   -1.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -4.6989   -2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   -3.8063   -2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -4.0536   -3.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528   -3.3289   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086   -2.0156   -2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894   -1.6363   -1.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -0.4176   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    0.3939   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397   -0.1410   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    1.3313   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    2.0001   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480    3.4961   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008    4.0592    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501    5.4869    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    6.3653   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    5.8778    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2458    5.0239    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7485    7.1627    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454    1.6151   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000    1.2752   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889    2.5308    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9097    2.7649    3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7615    1.7024    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2822    0.7741    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2683    1.6577    3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0508    3.5491    5.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0784    3.1437    4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7888    1.9783   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988    2.1281    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703    2.0046   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    1.7337   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -0.3362   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176   -0.7147   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   -0.0051    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -0.2881    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -2.5175   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -2.2517   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -2.1519    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.6775    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -0.9534    3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -4.6956    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -3.7557   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -5.6089    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -4.7330    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.3632   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.5846   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -4.1101   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -2.6793   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -4.1753   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.2908   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -2.5870   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -1.5462   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -1.8751    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -3.4762    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -4.2871    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -4.5838   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -3.2274   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895   -4.0834   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -2.0504   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043   -1.1837   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769   -2.2923   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1964   -0.6064   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -0.6444   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3100    1.6904   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3355    1.4821   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929    1.8124   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3603    1.5223    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5564    3.6660   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715    3.9333   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    3.5545    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110    3.9359   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    7.2849   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5618    4.7606    3.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    5.5176    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042    4.0664    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6641    0.2975   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5770    2.0496   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1577    1.3648   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 16 55  1  0
 55 56  1  0
 14 57  1  0
 57 58  2  0
  9  3  1  0
 55 13  2  0
 57  7  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  0
  6 63  1  0
 10 64  1  0
 15 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 23 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 37 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 51108  1  0
 53109  1  0
 53110  1  0
 53111  1  0
 56112  1  0
 56113  1  0
 56114  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(2-{[5-({3-[(5-{6,8-dihydroxy-7-methoxy-1-methyl-4,9-dioxo-2H,4H,9H-benzo[F]isoindol-2-yl}pentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}ethyl)-6-(N-hydroxyacetamido)hexanimidate	Generator

Chemical Formula

C₃₉H₅₆N₆O₁₃

Average Mass

816.9060 Da

Monoisotopic Mass

816.39054 Da

IUPAC Name

N'-(5-{6,8-dihydroxy-7-methoxy-1-methyl-4,9-dioxo-2H,4H,9H-benzo[f]isoindol-2-yl}pentyl)-N'-hydroxy-N-(5-{N-hydroxy-3-[6-(N-hydroxyacetamido)hexanamido]propanamido}pentyl)butanediamide

Traditional Name

N'-(5-{6,8-dihydroxy-7-methoxy-1-methyl-4,9-dioxobenzo[f]isoindol-2-yl}pentyl)-N'-hydroxy-N-(5-{N-hydroxy-3-[6-(N-hydroxyacetamido)hexanamido]propanamido}pentyl)succinamide

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(=O)C3=CN(CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCNC(=O)CCCCCN(O)C(C)=O)C(C)=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C39H56N6O13/c1-25-34-28(36(52)27-23-29(47)39(58-3)38(54)35(27)37(34)53)24-42(25)19-9-6-12-22-44(56)32(50)15-14-31(49)40-17-8-5-11-21-45(57)33(51)16-18-41-30(48)13-7-4-10-20-43(55)26(2)46/h23-24,47,54-57H,4-22H2,1-3H3,(H,40,49)(H,41,48)

InChI Key

BWECLXDTOLWLAB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	29702144

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.63	ALOGPS
logP	1.07	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.62	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.58 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	211.26 m³·mol⁻¹	ChemAxon
Polarizability	87.54 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

NPAtlas ID

NPA028165

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guo ZK, Wang R, Chen FX, Liu TM: Streptoxamine, an unprecedented benzoisoindole-deferoxamine hybrid from the locust-derived Streptomyces sp. HKHCa2. Fitoterapia. 2018 Jun;127:25-28. doi: 10.1016/j.fitote.2018.03.008. Epub 2018 Apr 25. [PubMed:29702144 ]

Showing NP-Card for Streptoxamine (NP0017992)

MOL for NP0017992 (Streptoxamine)

3D MOL for NP0017992 (Streptoxamine)

3D SDF for NP0017992 (Streptoxamine)

3D-SDF for NP0017992 (Streptoxamine)

PDB for NP0017992 (Streptoxamine)

3D PDB for NP0017992 (Streptoxamine)

SMILES for NP0017992 (Streptoxamine)

INCHI for NP0017992 (Streptoxamine)

Structure for NP0017992 (Streptoxamine)

3D Structure for NP0017992 (Streptoxamine)