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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:50:38 UTC

Update Date

2021-09-26 23:03:30 UTC

HMDB ID

HMDB0251483

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Stallimycin

Description

distamycin a, also known as stallimycin, belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. distamycin a is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Stallimycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Stallimycin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05041402512D          

 35 37  0  0  0  0            999 V2000
  -10.7565    4.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5278    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7524    3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8335    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6456    2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2376    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2815    6.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5594    3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6140    5.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3399    3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0009    5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    2.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    3.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    2.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4530    7.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1838    2.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1725    4.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4210    5.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    1.7948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8919    2.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4091    8.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    3.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2163    5.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    3.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  2  0  0  0  0
 17  6  2  0  0  0  0
 18  8  2  0  0  0  0
 19  4  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  2  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29  9  1  0  0  0  0
 29 17  1  0  0  0  0
 30  2  1  0  0  0  0
 30 10  1  0  0  0  0
 30 16  1  0  0  0  0
 31  3  1  0  0  0  0
 31 11  1  0  0  0  0
 31 18  1  0  0  0  0
 12 32  1  4  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 22  2  0  0  0  0
M  END

HMDB0251483
     RDKit          3D
Stallimycin
 62 64  0  0  0  0  0  0  0  0999 V2000
   -4.3086   -4.0399   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -2.7280   -0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -2.4558   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.1422   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -0.5094   -0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    0.8584   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    1.5952   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.4019   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.6382   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    1.4146   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.9809   -1.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.8658   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    3.1118   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870    1.5102   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835    2.4869   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8996    1.8971   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162    2.4517   -0.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328    3.5716    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150    4.1532    0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508    0.5378   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.3356   -1.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137   -0.9829   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    2.6537   -1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    2.5856   -1.4856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    3.7144   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   -0.6911    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -1.6819    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -1.4964    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.7015    2.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226   -2.0609    0.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489   -2.2285    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3634   -2.8060    2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521   -1.9035    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3023   -2.2922    4.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -0.5544    3.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -4.7879   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -4.2770    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -4.0760   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -3.0723   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -1.1251   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -0.3662   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -0.0274   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    3.5560   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073    3.9928    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    3.6838    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233   -0.2201   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740   -1.7250   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -1.1771   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.1901   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    3.4996   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    4.0998   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    3.4423   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    4.5545   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.2886    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -2.6684   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5385   -1.2139    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5199   -2.8513    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8121   -3.7702    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4449   -3.0241    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542   -3.1721    4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9881    0.2566    3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6354   -0.4508    3.3094 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  2  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  2  3
 33 35  1  0
 27  2  1  0
 24  8  1  0
 21 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  9 41  1  0
 11 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 35 62  1  0
M  END

  Mrv0541 05041402512D          

 35 37  0  0  0  0            999 V2000
  -10.7565    4.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5278    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7524    3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8335    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6456    2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2376    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2815    6.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5594    3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6140    5.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3399    3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0009    5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    2.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    3.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    2.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4530    7.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1838    2.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1725    4.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4210    5.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439    1.7948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8919    2.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4091    8.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    3.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2163    5.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    3.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  2  0  0  0  0
 17  6  2  0  0  0  0
 18  8  2  0  0  0  0
 19  4  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  2  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 22  1  0  0  0  0
 28 15  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29  9  1  0  0  0  0
 29 17  1  0  0  0  0
 30  2  1  0  0  0  0
 30 10  1  0  0  0  0
 30 16  1  0  0  0  0
 31  3  1  0  0  0  0
 31 11  1  0  0  0  0
 31 18  1  0  0  0  0
 12 32  1  4  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251483

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(=CN3C)N=CO)=CN2C)C=C1C(=O)NCCC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)

> <INCHI_KEY>
UPBAOYRENQEPJO-UHFFFAOYSA-N

> <FORMULA>
C22H27N9O4

> <MOLECULAR_WEIGHT>
481.5077

> <EXACT_MASS>
481.218600397

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.16345616777524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{[5-({5-[(2-carbamimidoylethyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carboximidic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-1.8516082427721126

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.666152806642028

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.91006762251091

> <JCHEM_PKA_STRONGEST_BASIC>
12.172348884494985

> <JCHEM_POLAR_SURFACE_AREA>
184.54999999999998

> <JCHEM_REFRACTIVITY>
146.02700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[5-({5-[(2-carbamimidoylethyl)carbamoyl]-1-methylpyrrol-3-yl}carbamoyl)-1-methylpyrrol-3-yl]carbamoyl}-1-methylpyrrol-3-yl)carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251483
     RDKit          3D
Stallimycin
 62 64  0  0  0  0  0  0  0  0999 V2000
   -4.3086   -4.0399   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -2.7280   -0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -2.4558   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.1422   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -0.5094   -0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    0.8584   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    1.5952   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.4019   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.6382   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    1.4146   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.9809   -1.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.8658   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    3.1118   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870    1.5102   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835    2.4869   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8996    1.8971   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162    2.4517   -0.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328    3.5716    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150    4.1532    0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508    0.5378   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.3356   -1.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137   -0.9829   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    2.6537   -1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    2.5856   -1.4856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    3.7144   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   -0.6911    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -1.6819    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -1.4964    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.7015    2.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226   -2.0609    0.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489   -2.2285    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3634   -2.8060    2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521   -1.9035    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3023   -2.2922    4.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -0.5544    3.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -4.7879   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -4.2770    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -4.0760   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -3.0723   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -1.1251   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -0.3662   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -0.0274   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    3.5560   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073    3.9928    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    3.6838    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233   -0.2201   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740   -1.7250   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -1.1771   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.1901   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    3.4996   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    4.0998   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    3.4423   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    4.5545   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.2886    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -2.6684   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5385   -1.2139    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5199   -2.8513    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8121   -3.7702    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4449   -3.0241    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542   -3.1721    4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9881    0.2566    3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6354   -0.4508    3.3094 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  2  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  2  3
 33 35  1  0
 27  2  1  0
 24  8  1  0
 21 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  9 41  1  0
 11 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 35 62  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4    5   19                                                       
CONECT    5    4   25                                                       
CONECT    6   13   17                                                       
CONECT    7   14   16                                                       
CONECT    8   15   18                                                       
CONECT    9   13   29                                                       
CONECT   10   14   30                                                       
CONECT   11   15   31                                                       
CONECT   12   26   32                                                       
CONECT   13    6    9   26                                                  
CONECT   14    7   10   27                                                  
CONECT   15    8   11   28                                                  
CONECT   16    7   20   30                                                  
CONECT   17    6   21   29                                                  
CONECT   18    8   22   31                                                  
CONECT   19    4   23   24                                                  
CONECT   20   16   25   33                                                  
CONECT   21   17   28   34                                                  
CONECT   22   18   27   35                                                  
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25    5   20                                                       
CONECT   26   12   13                                                       
CONECT   27   14   22                                                       
CONECT   28   15   21                                                       
CONECT   29    1    9   17                                                  
CONECT   30    2   10   16                                                  
CONECT   31    3   11   18                                                  
CONECT   32   12                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0251483
HETATM    1  C1  UNL     1      -4.309  -4.040  -0.315  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.637  -2.728  -0.165  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.421  -2.456  -0.644  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.087  -1.142  -0.270  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.853  -0.509  -0.569  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.734   0.858  -0.785  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.763   1.595  -0.723  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.594   1.402  -1.083  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.758   0.638  -0.968  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.852   1.415  -1.316  1.00  0.00           C  
HETATM   11  N3  UNL     1       4.207   0.981  -1.280  1.00  0.00           N  
HETATM   12  C8  UNL     1       5.288   1.866  -1.085  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.964   3.112  -0.956  1.00  0.00           O  
HETATM   14  C9  UNL     1       6.687   1.510  -1.009  1.00  0.00           C  
HETATM   15  C10 UNL     1       7.684   2.487  -0.874  1.00  0.00           C  
HETATM   16  C11 UNL     1       8.900   1.897  -0.796  1.00  0.00           C  
HETATM   17  N4  UNL     1      10.216   2.452  -0.656  1.00  0.00           N  
HETATM   18  C12 UNL     1      10.333   3.572   0.027  1.00  0.00           C  
HETATM   19  O3  UNL     1       9.215   4.153   0.561  1.00  0.00           O  
HETATM   20  C13 UNL     1       8.651   0.538  -0.885  1.00  0.00           C  
HETATM   21  N5  UNL     1       7.314   0.336  -1.009  1.00  0.00           N  
HETATM   22  C14 UNL     1       6.714  -0.983  -1.114  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.341   2.654  -1.648  1.00  0.00           C  
HETATM   24  N6  UNL     1       0.986   2.586  -1.486  1.00  0.00           N  
HETATM   25  C16 UNL     1       0.101   3.714  -1.755  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.161  -0.691   0.409  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.157  -1.682   0.483  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.464  -1.496   1.099  1.00  0.00           C  
HETATM   29  O4  UNL     1      -5.481  -0.702   2.125  1.00  0.00           O  
HETATM   30  N7  UNL     1      -6.623  -2.061   0.708  1.00  0.00           N  
HETATM   31  C20 UNL     1      -7.949  -2.228   0.909  1.00  0.00           C  
HETATM   32  C21 UNL     1      -8.363  -2.806   2.263  1.00  0.00           C  
HETATM   33  C22 UNL     1      -8.052  -1.903   3.365  1.00  0.00           C  
HETATM   34  N8  UNL     1      -7.302  -2.292   4.325  1.00  0.00           N  
HETATM   35  N9  UNL     1      -8.585  -0.554   3.448  1.00  0.00           N  
HETATM   36  H1  UNL     1      -3.459  -4.788  -0.285  1.00  0.00           H  
HETATM   37  H2  UNL     1      -4.961  -4.277   0.524  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.724  -4.076  -1.326  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.767  -3.072  -1.180  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.029  -1.125  -0.634  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.849  -0.366  -0.674  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.371  -0.027  -1.432  1.00  0.00           H  
HETATM   43  H8  UNL     1       7.521   3.556  -0.840  1.00  0.00           H  
HETATM   44  H9  UNL     1      11.307   3.993   0.153  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.684   3.684   1.264  1.00  0.00           H  
HETATM   46  H11 UNL     1       9.423  -0.220  -0.847  1.00  0.00           H  
HETATM   47  H12 UNL     1       7.574  -1.725  -0.908  1.00  0.00           H  
HETATM   48  H13 UNL     1       5.958  -1.177  -0.346  1.00  0.00           H  
HETATM   49  H14 UNL     1       6.299  -1.190  -2.101  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.932   3.500  -1.970  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.303   4.100  -0.796  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.779   3.442  -2.389  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.616   4.555  -2.260  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.297   0.289   0.865  1.00  0.00           H  
HETATM   55  H20 UNL     1      -6.345  -2.668  -0.294  1.00  0.00           H  
HETATM   56  H21 UNL     1      -8.538  -1.214   0.902  1.00  0.00           H  
HETATM   57  H22 UNL     1      -8.520  -2.851   0.169  1.00  0.00           H  
HETATM   58  H23 UNL     1      -7.812  -3.770   2.409  1.00  0.00           H  
HETATM   59  H24 UNL     1      -9.445  -3.024   2.249  1.00  0.00           H  
HETATM   60  H25 UNL     1      -6.854  -3.172   4.472  1.00  0.00           H  
HETATM   61  H26 UNL     1      -7.988   0.257   3.636  1.00  0.00           H  
HETATM   62  H27 UNL     1      -9.635  -0.451   3.309  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   27
CONECT    3    4    4   39
CONECT    4    5   26
CONECT    5    6   40
CONECT    6    7    7    8
CONECT    8    9    9   24
CONECT    9   10   41
CONECT   10   11   23   23
CONECT   11   12   42
CONECT   12   13   13   14
CONECT   14   15   15   21
CONECT   15   16   43
CONECT   16   17   20   20
CONECT   17   18   18
CONECT   18   19   44
CONECT   19   45
CONECT   20   21   46
CONECT   21   22
CONECT   22   47   48   49
CONECT   23   24   50
CONECT   24   25
CONECT   25   51   52   53
CONECT   26   27   27   54
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   55
CONECT   31   32   56   57
CONECT   32   33   58   59
CONECT   33   34   34   35
CONECT   34   60
CONECT   35   61   62
END

HMDB0251483
     RDKit          3D
Stallimycin
 62 64  0  0  0  0  0  0  0  0999 V2000
   -4.3086   -4.0399   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -2.7280   -0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -2.4558   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.1422   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -0.5094   -0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    0.8584   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    1.5952   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.4019   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.6382   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    1.4146   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.9809   -1.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.8658   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    3.1118   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870    1.5102   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6835    2.4869   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8996    1.8971   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162    2.4517   -0.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328    3.5716    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150    4.1532    0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508    0.5378   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.3356   -1.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137   -0.9829   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    2.6537   -1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    2.5856   -1.4856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    3.7144   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   -0.6911    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -1.6819    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -1.4964    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.7015    2.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226   -2.0609    0.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489   -2.2285    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3634   -2.8060    2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521   -1.9035    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3023   -2.2922    4.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5849   -0.5544    3.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -4.7879   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -4.2770    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -4.0760   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -3.0723   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -1.1251   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -0.3662   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -0.0274   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    3.5560   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073    3.9928    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    3.6838    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233   -0.2201   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740   -1.7250   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -1.1771   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.1901   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    3.4996   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    4.0998   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    3.4423   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    4.5545   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.2886    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -2.6684   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5385   -1.2139    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5199   -2.8513    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8121   -3.7702    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4449   -3.0241    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542   -3.1721    4.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9881    0.2566    3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6354   -0.4508    3.3094 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  2  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  2  3
 33 35  1  0
 27  2  1  0
 24  8  1  0
 21 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  9 41  1  0
 11 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 35 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Distamycin	MeSH
Stallimycin	MeSH
Stallimycin monohydrochloride	MeSH
DISTAMYCIN a	ChEMBL
N-(5-{[5-({5-[(2-carbamimidoylethyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carboximidate	Generator

Chemical Formula

C₂₂H₂₇N₉O₄

Average Molecular Weight

481.5077

Monoisotopic Molecular Weight

481.218600397

IUPAC Name

N-(5-{[5-({5-[(2-carbamimidoylethyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carboximidic acid

Traditional Name

N-(5-{[5-({5-[(2-carbamimidoylethyl)carbamoyl]-1-methylpyrrol-3-yl}carbamoyl)-1-methylpyrrol-3-yl]carbamoyl}-1-methylpyrrol-3-yl)carboximidic acid

CAS Registry Number

Not Available

SMILES

CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(=CN3C)N=CO)=CN2C)C=C1C(=O)NCCC(N)=N

InChI Identifier

InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)

InChI Key

UPBAOYRENQEPJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
N-arylamide
N-methylpyrrole
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Carboximidamide
Organopnictogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.68	ALOGPS
logP	-1.9	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.91	ChemAxon
pKa (Strongest Basic)	12.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.55 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.03 m³·mol⁻¹	ChemAxon
Polarizability	52.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.003	30932474
DeepCCS	[M-H]-	208.607	30932474
DeepCCS	[M-2H]-	241.531	30932474
DeepCCS	[M+Na]+	217.042	30932474
AllCCS	[M+H]+	213.7	32859911
AllCCS	[M+H-H2O]+	212.0	32859911
AllCCS	[M+NH4]+	215.3	32859911
AllCCS	[M+Na]+	215.7	32859911
AllCCS	[M-H]-	205.6	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	208.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stallimycin	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(=CN3C)N=CO)=CN2C)C=C1C(=O)NCCC(N)=N	5262.8	Standard polar	33892256
Stallimycin	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(=CN3C)N=CO)=CN2C)C=C1C(=O)NCCC(N)=N	4731.9	Standard non polar	33892256
Stallimycin	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(=CN3C)N=CO)=CN2C)C=C1C(=O)NCCC(N)=N	4871.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stallimycin,2TMS,isomer #1	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4967.9	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #1	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4453.8	Standard non polar	33892256
Stallimycin,2TMS,isomer #1	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	7569.5	Standard polar	33892256
Stallimycin,2TMS,isomer #10	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	5126.1	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #10	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4635.2	Standard non polar	33892256
Stallimycin,2TMS,isomer #10	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	7569.1	Standard polar	33892256
Stallimycin,2TMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N	4594.9	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N	4053.8	Standard non polar	33892256
Stallimycin,2TMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N	7815.5	Standard polar	33892256
Stallimycin,2TMS,isomer #12	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4672.6	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #12	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4133.1	Standard non polar	33892256
Stallimycin,2TMS,isomer #12	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	7936.9	Standard polar	33892256
Stallimycin,2TMS,isomer #13	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4771.9	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #13	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4297.1	Standard non polar	33892256
Stallimycin,2TMS,isomer #13	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	7698.4	Standard polar	33892256
Stallimycin,2TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C1	4677.6	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C1	4205.8	Standard non polar	33892256
Stallimycin,2TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C1	7947.0	Standard polar	33892256
Stallimycin,2TMS,isomer #15	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4780.8	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #15	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4318.5	Standard non polar	33892256
Stallimycin,2TMS,isomer #15	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	7672.8	Standard polar	33892256
Stallimycin,2TMS,isomer #16	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4833.5	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #16	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4418.6	Standard non polar	33892256
Stallimycin,2TMS,isomer #16	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	7787.2	Standard polar	33892256
Stallimycin,2TMS,isomer #2	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N	4654.1	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #2	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N	4107.6	Standard non polar	33892256
Stallimycin,2TMS,isomer #2	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N	7955.9	Standard polar	33892256
Stallimycin,2TMS,isomer #3	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N	4670.3	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #3	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N	4129.0	Standard non polar	33892256
Stallimycin,2TMS,isomer #3	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N	7928.5	Standard polar	33892256
Stallimycin,2TMS,isomer #4	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C2)=C1	4763.6	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #4	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C2)=C1	4221.6	Standard non polar	33892256
Stallimycin,2TMS,isomer #4	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C2)=C1	8045.9	Standard polar	33892256
Stallimycin,2TMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4836.2	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4344.4	Standard non polar	33892256
Stallimycin,2TMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	7746.8	Standard polar	33892256
Stallimycin,2TMS,isomer #6	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4853.1	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #6	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4391.4	Standard non polar	33892256
Stallimycin,2TMS,isomer #6	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	7531.7	Standard polar	33892256
Stallimycin,2TMS,isomer #7	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4877.3	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #7	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4409.3	Standard non polar	33892256
Stallimycin,2TMS,isomer #7	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	7499.3	Standard polar	33892256
Stallimycin,2TMS,isomer #8	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4950.3	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #8	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4524.6	Standard non polar	33892256
Stallimycin,2TMS,isomer #8	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	7669.9	Standard polar	33892256
Stallimycin,2TMS,isomer #9	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4900.2	Semi standard non polar	33892256
Stallimycin,2TMS,isomer #9	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4581.7	Standard non polar	33892256
Stallimycin,2TMS,isomer #9	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	7477.8	Standard polar	33892256
Stallimycin,3TMS,isomer #1	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4759.9	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #1	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4169.9	Standard non polar	33892256
Stallimycin,3TMS,isomer #1	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	6941.1	Standard polar	33892256
Stallimycin,3TMS,isomer #10	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4674.2	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #10	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4096.4	Standard non polar	33892256
Stallimycin,3TMS,isomer #10	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	7257.8	Standard polar	33892256
Stallimycin,3TMS,isomer #11	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4726.3	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #11	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4186.3	Standard non polar	33892256
Stallimycin,3TMS,isomer #11	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	7371.9	Standard polar	33892256
Stallimycin,3TMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4675.1	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4110.7	Standard non polar	33892256
Stallimycin,3TMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	6799.7	Standard polar	33892256
Stallimycin,3TMS,isomer #13	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4761.5	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #13	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4190.0	Standard non polar	33892256
Stallimycin,3TMS,isomer #13	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6957.5	Standard polar	33892256
Stallimycin,3TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4733.1	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4290.3	Standard non polar	33892256
Stallimycin,3TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	6853.2	Standard polar	33892256
Stallimycin,3TMS,isomer #15	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4904.5	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #15	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4409.6	Standard non polar	33892256
Stallimycin,3TMS,isomer #15	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	6912.2	Standard polar	33892256
Stallimycin,3TMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C1	4769.3	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C1	4265.6	Standard non polar	33892256
Stallimycin,3TMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C1	6974.9	Standard polar	33892256
Stallimycin,3TMS,isomer #17	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4747.5	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #17	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4317.2	Standard non polar	33892256
Stallimycin,3TMS,isomer #17	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	6825.8	Standard polar	33892256
Stallimycin,3TMS,isomer #18	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4910.9	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #18	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4426.7	Standard non polar	33892256
Stallimycin,3TMS,isomer #18	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	6886.1	Standard polar	33892256
Stallimycin,3TMS,isomer #19	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4811.6	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #19	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4439.3	Standard non polar	33892256
Stallimycin,3TMS,isomer #19	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6992.6	Standard polar	33892256
Stallimycin,3TMS,isomer #2	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4781.9	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #2	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4191.3	Standard non polar	33892256
Stallimycin,3TMS,isomer #2	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	6913.3	Standard polar	33892256
Stallimycin,3TMS,isomer #20	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4986.8	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #20	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4519.2	Standard non polar	33892256
Stallimycin,3TMS,isomer #20	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	7048.8	Standard polar	33892256
Stallimycin,3TMS,isomer #21	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4957.6	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #21	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4474.2	Standard non polar	33892256
Stallimycin,3TMS,isomer #21	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6876.7	Standard polar	33892256
Stallimycin,3TMS,isomer #22	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N)[Si](C)(C)C	4497.6	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #22	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N)[Si](C)(C)C	3885.5	Standard non polar	33892256
Stallimycin,3TMS,isomer #22	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N)[Si](C)(C)C	7278.5	Standard polar	33892256
Stallimycin,3TMS,isomer #23	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4596.4	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #23	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4037.0	Standard non polar	33892256
Stallimycin,3TMS,isomer #23	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	7152.3	Standard polar	33892256
Stallimycin,3TMS,isomer #24	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4679.9	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #24	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4112.0	Standard non polar	33892256
Stallimycin,3TMS,isomer #24	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	7266.0	Standard polar	33892256
Stallimycin,3TMS,isomer #25	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C1	4688.0	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #25	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C1	4184.5	Standard non polar	33892256
Stallimycin,3TMS,isomer #25	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C1	7276.8	Standard polar	33892256
Stallimycin,3TMS,isomer #3	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4856.7	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #3	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4299.0	Standard non polar	33892256
Stallimycin,3TMS,isomer #3	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	7070.1	Standard polar	33892256
Stallimycin,3TMS,isomer #4	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4799.3	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #4	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4369.7	Standard non polar	33892256
Stallimycin,3TMS,isomer #4	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	6905.5	Standard polar	33892256
Stallimycin,3TMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4952.2	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4460.1	Standard non polar	33892256
Stallimycin,3TMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	6947.5	Standard polar	33892256
Stallimycin,3TMS,isomer #6	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N	4498.8	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #6	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N	3828.0	Standard non polar	33892256
Stallimycin,3TMS,isomer #6	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N	7326.9	Standard polar	33892256
Stallimycin,3TMS,isomer #7	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4601.0	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #7	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	3902.3	Standard non polar	33892256
Stallimycin,3TMS,isomer #7	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	7441.2	Standard polar	33892256
Stallimycin,3TMS,isomer #8	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4664.5	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #8	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4068.3	Standard non polar	33892256
Stallimycin,3TMS,isomer #8	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	7279.0	Standard polar	33892256
Stallimycin,3TMS,isomer #9	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C1	4604.0	Semi standard non polar	33892256
Stallimycin,3TMS,isomer #9	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C1	3973.9	Standard non polar	33892256
Stallimycin,3TMS,isomer #9	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C)=C1	7453.9	Standard polar	33892256
Stallimycin,4TMS,isomer #1	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	4609.3	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #1	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	3892.2	Standard non polar	33892256
Stallimycin,4TMS,isomer #1	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C	6351.4	Standard polar	33892256
Stallimycin,4TMS,isomer #10	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4824.8	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #10	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4201.4	Standard non polar	33892256
Stallimycin,4TMS,isomer #10	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6405.3	Standard polar	33892256
Stallimycin,4TMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N)[Si](C)(C)C	4444.6	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N)[Si](C)(C)C	3691.6	Standard non polar	33892256
Stallimycin,4TMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N)[Si](C)(C)C	6901.0	Standard polar	33892256
Stallimycin,4TMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	4496.7	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	3825.3	Standard non polar	33892256
Stallimycin,4TMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C	6825.6	Standard polar	33892256
Stallimycin,4TMS,isomer #13	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4589.5	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #13	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	3878.2	Standard non polar	33892256
Stallimycin,4TMS,isomer #13	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6935.1	Standard polar	33892256
Stallimycin,4TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C1	4598.6	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C1	3943.0	Standard non polar	33892256
Stallimycin,4TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C)=C1	6949.1	Standard polar	33892256
Stallimycin,4TMS,isomer #15	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C	4591.7	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #15	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C	3948.9	Standard non polar	33892256
Stallimycin,4TMS,isomer #15	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C	6361.0	Standard polar	33892256
Stallimycin,4TMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4577.9	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4021.5	Standard non polar	33892256
Stallimycin,4TMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	6286.8	Standard polar	33892256
Stallimycin,4TMS,isomer #17	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4694.7	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #17	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4146.0	Standard non polar	33892256
Stallimycin,4TMS,isomer #17	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	6329.6	Standard polar	33892256
Stallimycin,4TMS,isomer #18	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4658.6	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #18	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4087.5	Standard non polar	33892256
Stallimycin,4TMS,isomer #18	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6434.7	Standard polar	33892256
Stallimycin,4TMS,isomer #19	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4779.0	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #19	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4198.7	Standard non polar	33892256
Stallimycin,4TMS,isomer #19	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6477.5	Standard polar	33892256
Stallimycin,4TMS,isomer #2	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4708.8	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #2	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	3955.9	Standard non polar	33892256
Stallimycin,4TMS,isomer #2	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6495.8	Standard polar	33892256
Stallimycin,4TMS,isomer #20	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4794.3	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #20	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4192.3	Standard non polar	33892256
Stallimycin,4TMS,isomer #20	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6354.5	Standard polar	33892256
Stallimycin,4TMS,isomer #21	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C1	4670.2	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #21	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C1	4158.0	Standard non polar	33892256
Stallimycin,4TMS,isomer #21	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C1	6454.3	Standard polar	33892256
Stallimycin,4TMS,isomer #22	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	4796.5	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #22	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	4264.4	Standard non polar	33892256
Stallimycin,4TMS,isomer #22	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	6496.9	Standard polar	33892256
Stallimycin,4TMS,isomer #23	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4787.5	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #23	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4221.7	Standard non polar	33892256
Stallimycin,4TMS,isomer #23	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6330.2	Standard polar	33892256
Stallimycin,4TMS,isomer #24	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4880.5	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #24	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4291.4	Standard non polar	33892256
Stallimycin,4TMS,isomer #24	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6483.0	Standard polar	33892256
Stallimycin,4TMS,isomer #25	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C	4515.3	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #25	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C	3900.7	Standard non polar	33892256
Stallimycin,4TMS,isomer #25	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C	6803.7	Standard polar	33892256
Stallimycin,4TMS,isomer #3	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4645.5	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #3	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4041.9	Standard non polar	33892256
Stallimycin,4TMS,isomer #3	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	6407.0	Standard polar	33892256
Stallimycin,4TMS,isomer #4	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4767.8	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #4	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4170.2	Standard non polar	33892256
Stallimycin,4TMS,isomer #4	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	6444.1	Standard polar	33892256
Stallimycin,4TMS,isomer #5	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C1	4717.5	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #5	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C1	4024.1	Standard non polar	33892256
Stallimycin,4TMS,isomer #5	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C)=C1	6517.3	Standard polar	33892256
Stallimycin,4TMS,isomer #6	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4649.1	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #6	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4070.3	Standard non polar	33892256
Stallimycin,4TMS,isomer #6	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	6383.5	Standard polar	33892256
Stallimycin,4TMS,isomer #7	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4765.2	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #7	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4187.7	Standard non polar	33892256
Stallimycin,4TMS,isomer #7	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	6421.6	Standard polar	33892256
Stallimycin,4TMS,isomer #8	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4720.1	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #8	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4162.4	Standard non polar	33892256
Stallimycin,4TMS,isomer #8	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6531.8	Standard polar	33892256
Stallimycin,4TMS,isomer #9	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4858.3	Semi standard non polar	33892256
Stallimycin,4TMS,isomer #9	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4266.2	Standard non polar	33892256
Stallimycin,4TMS,isomer #9	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6567.7	Standard polar	33892256
Stallimycin,5TMS,isomer #1	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C	4535.3	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #1	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C	3759.0	Standard non polar	33892256
Stallimycin,5TMS,isomer #1	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N[Si](C)(C)C)[Si](C)(C)C	5939.4	Standard polar	33892256
Stallimycin,5TMS,isomer #10	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4770.2	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #10	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	4038.6	Standard non polar	33892256
Stallimycin,5TMS,isomer #10	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)=C1	6067.3	Standard polar	33892256
Stallimycin,5TMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C	4435.3	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C	3718.4	Standard non polar	33892256
Stallimycin,5TMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(N)=N[Si](C)(C)C)[Si](C)(C)C	6515.5	Standard polar	33892256
Stallimycin,5TMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4490.3	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3895.4	Standard non polar	33892256
Stallimycin,5TMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	5895.3	Standard polar	33892256
Stallimycin,5TMS,isomer #13	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4599.7	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #13	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4005.0	Standard non polar	33892256
Stallimycin,5TMS,isomer #13	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5942.2	Standard polar	33892256
Stallimycin,5TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4617.8	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4003.9	Standard non polar	33892256
Stallimycin,5TMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5819.8	Standard polar	33892256
Stallimycin,5TMS,isomer #15	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4707.0	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #15	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4035.3	Standard non polar	33892256
Stallimycin,5TMS,isomer #15	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	5964.8	Standard polar	33892256
Stallimycin,5TMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	4722.8	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	4086.7	Standard non polar	33892256
Stallimycin,5TMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	5985.7	Standard polar	33892256
Stallimycin,5TMS,isomer #2	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	4477.1	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #2	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	3818.2	Standard non polar	33892256
Stallimycin,5TMS,isomer #2	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N[Si](C)(C)C	5876.2	Standard polar	33892256
Stallimycin,5TMS,isomer #3	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	4605.3	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #3	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	3945.8	Standard non polar	33892256
Stallimycin,5TMS,isomer #3	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C)[Si](C)(C)C	5917.8	Standard polar	33892256
Stallimycin,5TMS,isomer #4	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4570.3	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #4	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	3862.8	Standard non polar	33892256
Stallimycin,5TMS,isomer #4	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6018.9	Standard polar	33892256
Stallimycin,5TMS,isomer #5	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	4694.2	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #5	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	3980.6	Standard non polar	33892256
Stallimycin,5TMS,isomer #5	CN1C=C(N=CO[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	6059.8	Standard polar	33892256
Stallimycin,5TMS,isomer #6	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4674.4	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #6	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3964.1	Standard non polar	33892256
Stallimycin,5TMS,isomer #6	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)=CN2C)[Si](C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5940.7	Standard polar	33892256
Stallimycin,5TMS,isomer #7	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C1	4578.9	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #7	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C1	3919.3	Standard non polar	33892256
Stallimycin,5TMS,isomer #7	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)=C1	6040.7	Standard polar	33892256
Stallimycin,5TMS,isomer #8	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	4709.3	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #8	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	4031.6	Standard non polar	33892256
Stallimycin,5TMS,isomer #8	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C)=CN2C)[Si](C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C1	6082.0	Standard polar	33892256
Stallimycin,5TMS,isomer #9	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4661.8	Semi standard non polar	33892256
Stallimycin,5TMS,isomer #9	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3990.8	Standard non polar	33892256
Stallimycin,5TMS,isomer #9	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C)=CN3C)[Si](C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5918.0	Standard polar	33892256
Stallimycin,2TBDMS,isomer #1	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	5436.5	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #1	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	4636.6	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #1	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	7129.3	Standard polar	33892256
Stallimycin,2TBDMS,isomer #10	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5534.8	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #10	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4907.6	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #10	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7130.7	Standard polar	33892256
Stallimycin,2TBDMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N	5056.4	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N	4302.1	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #11	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N	7403.2	Standard polar	33892256
Stallimycin,2TBDMS,isomer #12	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5144.9	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #12	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4403.9	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #12	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	7536.5	Standard polar	33892256
Stallimycin,2TBDMS,isomer #13	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	5277.7	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #13	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	4529.9	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #13	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	7364.3	Standard polar	33892256
Stallimycin,2TBDMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C1	5158.8	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C1	4472.0	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #14	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C1	7547.8	Standard polar	33892256
Stallimycin,2TBDMS,isomer #15	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	5279.9	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #15	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	4555.0	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #15	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	7345.8	Standard polar	33892256
Stallimycin,2TBDMS,isomer #16	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5358.6	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #16	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4658.0	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #16	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	7473.5	Standard polar	33892256
Stallimycin,2TBDMS,isomer #2	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N	5117.4	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #2	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N	4306.6	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #2	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N	7603.2	Standard polar	33892256
Stallimycin,2TBDMS,isomer #3	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N	5141.7	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #3	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N	4328.6	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #3	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N	7582.3	Standard polar	33892256
Stallimycin,2TBDMS,isomer #4	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C2)=C1	5214.7	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #4	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C2)=C1	4423.3	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #4	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C2)=C1	7715.5	Standard polar	33892256
Stallimycin,2TBDMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	5364.9	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	4513.8	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	7478.3	Standard polar	33892256
Stallimycin,2TBDMS,isomer #6	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	5315.1	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #6	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	4636.1	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #6	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	7039.5	Standard polar	33892256
Stallimycin,2TBDMS,isomer #7	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	5340.5	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #7	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	4653.8	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #7	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	7016.0	Standard polar	33892256
Stallimycin,2TBDMS,isomer #8	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5423.8	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #8	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4770.4	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #8	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	7177.2	Standard polar	33892256
Stallimycin,2TBDMS,isomer #9	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5408.5	Semi standard non polar	33892256
Stallimycin,2TBDMS,isomer #9	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4828.8	Standard non polar	33892256
Stallimycin,2TBDMS,isomer #9	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7021.5	Standard polar	33892256
Stallimycin,3TBDMS,isomer #1	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	5375.7	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #1	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	4427.1	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #1	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	6577.2	Standard polar	33892256
Stallimycin,3TBDMS,isomer #10	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	5326.6	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #10	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	4340.2	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #10	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	7001.0	Standard polar	33892256
Stallimycin,3TBDMS,isomer #11	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5403.6	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #11	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4423.1	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #11	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	7120.8	Standard polar	33892256
Stallimycin,3TBDMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	5300.9	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	4444.5	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #12	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	6422.1	Standard polar	33892256
Stallimycin,3TBDMS,isomer #13	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5393.0	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #13	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4530.1	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #13	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	6566.0	Standard polar	33892256
Stallimycin,3TBDMS,isomer #14	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5372.5	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #14	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4603.2	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #14	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	6505.7	Standard polar	33892256
Stallimycin,3TBDMS,isomer #15	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5503.5	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #15	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4751.5	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #15	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6552.7	Standard polar	33892256
Stallimycin,3TBDMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5397.0	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4599.2	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #16	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	6584.5	Standard polar	33892256
Stallimycin,3TBDMS,isomer #17	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5373.9	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #17	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4635.2	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #17	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	6485.3	Standard polar	33892256
Stallimycin,3TBDMS,isomer #18	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5504.3	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #18	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4772.2	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #18	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6532.4	Standard polar	33892256
Stallimycin,3TBDMS,isomer #19	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5447.5	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #19	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4730.5	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #19	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	6632.0	Standard polar	33892256
Stallimycin,3TBDMS,isomer #2	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	5382.6	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #2	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	4445.8	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #2	CN1C=C(NC(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)C=C1C(=O)NCCC(=N)N[Si](C)(C)C(C)(C)C	6556.5	Standard polar	33892256
Stallimycin,3TBDMS,isomer #20	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5588.8	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #20	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4868.6	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #20	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	6675.5	Standard polar	33892256
Stallimycin,3TBDMS,isomer #21	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5570.6	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #21	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4820.3	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #21	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6543.6	Standard polar	33892256
Stallimycin,3TBDMS,isomer #22	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C	5129.5	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #22	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C	4242.0	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #22	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C	6933.9	Standard polar	33892256
Stallimycin,3TBDMS,isomer #23	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	5256.1	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #23	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	4355.9	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #23	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	6880.0	Standard polar	33892256
Stallimycin,3TBDMS,isomer #24	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5351.9	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #24	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4437.2	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #24	CN1C=C(N=CO)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	6997.0	Standard polar	33892256
Stallimycin,3TBDMS,isomer #25	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5355.6	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #25	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4504.7	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #25	CN1C=C(N(C(=O)C2=CC(N=CO)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	7007.8	Standard polar	33892256
Stallimycin,3TBDMS,isomer #3	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	5462.8	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #3	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	4534.1	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #3	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)NC2=CN(C)C(C(=O)N(CCC(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	6702.3	Standard polar	33892256
Stallimycin,3TBDMS,isomer #4	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5429.7	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #4	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4567.5	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #4	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	6588.2	Standard polar	33892256
Stallimycin,3TBDMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5554.2	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4731.1	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #5	CN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)C=C1C(=O)NCCC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6648.7	Standard polar	33892256
Stallimycin,3TBDMS,isomer #6	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N	5107.0	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #6	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N	4121.4	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #6	CN1C=C(N(C(=O)C2=CC(N(C(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(=N)N	6974.5	Standard polar	33892256
Stallimycin,3TBDMS,isomer #7	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5209.5	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #7	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4187.4	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #7	CN1C=C(N=CO[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(C2=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	7097.0	Standard polar	33892256
Stallimycin,3TBDMS,isomer #8	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	5323.2	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #8	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	4317.1	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #8	CN1C=C(N(C(=O)C2=CC(NC(=O)C3=CC(N=CO[Si](C)(C)C(C)(C)C)=CN3C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCCC(N)=N[Si](C)(C)C(C)(C)C	7017.2	Standard polar	33892256
Stallimycin,3TBDMS,isomer #9	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C1	5219.7	Semi standard non polar	33892256
Stallimycin,3TBDMS,isomer #9	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C1	4249.9	Standard non polar	33892256
Stallimycin,3TBDMS,isomer #9	CN1C=C(N(C(=O)C2=CC(N=CO[Si](C)(C)C(C)(C)C)=CN2C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NC1=CN(C)C(C(=O)N(CCC(=N)N)[Si](C)(C)C(C)(C)C)=C1	7110.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3555900000-d7d303f8ec7029e50512	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stallimycin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 10V, Positive-QTOF	splash10-0uk9-1222900000-28368bac383b7bbb662e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 20V, Positive-QTOF	splash10-00di-6954500000-84d62a402450e5a0dd0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 40V, Positive-QTOF	splash10-00di-9851000000-738a671d05add3374192	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 10V, Negative-QTOF	splash10-003r-5011900000-e0c19d40202d1be3b3c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 20V, Negative-QTOF	splash10-0khj-6344900000-e9c2636335749dc68568	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 40V, Negative-QTOF	splash10-00dm-9742000000-913615bbbd6d0dc27304	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 10V, Positive-QTOF	splash10-0f89-0000900000-ffe06e6a51bb2e0b7e4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 20V, Positive-QTOF	splash10-0udi-1101900000-542595ddcda1a96b478b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 40V, Positive-QTOF	splash10-00rt-9522200000-2c9c6376b320d9d21d3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 10V, Negative-QTOF	splash10-001i-0001900000-f3fca59f05c08ef3e3f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 20V, Negative-QTOF	splash10-00di-2245900000-e7a85cbc2f35d22332ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stallimycin 40V, Negative-QTOF	splash10-006x-9613200000-de196d37f6d2a96f7b15	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

3115

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Stallimycin (HMDB0251483)

MOL for HMDB0251483 (Stallimycin)

3D MOL for HMDB0251483 (Stallimycin)

3D SDF for HMDB0251483 (Stallimycin)

3D-SDF for HMDB0251483 (Stallimycin)

PDB for HMDB0251483 (Stallimycin)

3D PDB for HMDB0251483 (Stallimycin)

SMILES for HMDB0251483 (Stallimycin)

INCHI for HMDB0251483 (Stallimycin)

Structure for HMDB0251483 (Stallimycin)

3D Structure for HMDB0251483 (Stallimycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra