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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 07:31:20 UTC

Update Date

2021-09-26 22:50:26 UTC

HMDB ID

HMDB0242721

Secondary Accession Numbers

None

Metabolite Identification

Common Name

AB-MECA

Description

AB-MECA belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review a significant number of articles have been published on AB-MECA. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ab-meca is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically AB-MECA 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

  Mrv1652309072109412D          

 29 32  0  0  0  0            999 V2000
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END

HMDB0247740
     RDKit          3D
(2S,3R,4R,5R)-5-[6-[(4-Aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-me...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -8.3207   -0.4526   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198   -0.8787   -0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    0.0168    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.1959    0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -0.3765    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    0.6234    0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    0.6424   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8366    0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.8447    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0623    2.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.2012    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    1.4372    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    1.5738    1.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    1.8206    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    0.7262    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    0.9578   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.0044   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -1.2470   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -2.2752   -1.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -1.5090    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.5262    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.5236   -0.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.3818   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.1530   -1.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    1.0570   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.6534   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5010   -2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -0.9433   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -2.3126   -1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8884   -1.3007    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026    0.4190    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6316   -0.2085   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -1.8540   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -1.2134    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    1.4579   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    0.6920    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.4975    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.9758    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    2.7991    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    1.9402   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    0.2534   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -3.2413   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -2.0331   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -2.4931    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.7343    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    1.4601   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -1.4765   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.4214   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -0.4240   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -2.4777   -1.8526 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  5  1  0
 25  8  1  0
 25 11  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

  Mrv1652309072109412D          

 29 32  0  0  0  0            999 V2000
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242721

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)

> <INCHI_KEY>
LDYMCRRFCMRFKB-UHFFFAOYSA-N

> <FORMULA>
C18H21N7O4

> <MOLECULAR_WEIGHT>
399.411

> <EXACT_MASS>
399.165502184

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23670741553926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-{[(4-aminophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.1567046369999998

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.796733568931767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.393443263929093

> <JCHEM_PKA_STRONGEST_BASIC>
4.267718132744065

> <JCHEM_POLAR_SURFACE_AREA>
160.43999999999997

> <JCHEM_REFRACTIVITY>
104.58829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-{[(4-aminophenyl)methyl]amino}purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247740
     RDKit          3D
(2S,3R,4R,5R)-5-[6-[(4-Aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-me...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -8.3207   -0.4526   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198   -0.8787   -0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    0.0168    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.1959    0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -0.3765    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    0.6234    0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    0.6424   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8366    0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.8447    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0623    2.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.2012    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    1.4372    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    1.5738    1.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    1.8206    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    0.7262    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    0.9578   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.0044   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -1.2470   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -2.2752   -1.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -1.5090    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.5262    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.5236   -0.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.3818   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.1530   -1.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    1.0570   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.6534   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5010   -2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -0.9433   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -2.3126   -1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8884   -1.3007    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026    0.4190    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6316   -0.2085   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -1.8540   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -1.2134    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    1.4579   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    0.6920    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.4975    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.9758    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    2.7991    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    1.9402   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    0.2534   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -3.2413   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -2.0331   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -2.4931    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.7343    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    1.4601   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -1.4765   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.4214   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -0.4240   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -2.4777   -1.8526 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  5  1  0
 25  8  1  0
 25 11  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.293   5.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.864 -11.313   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28    7                                                            
CONECT   29    6                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0242749
HETATM    1  C1  UNL     1      -7.737   2.313  -1.703  1.00  0.00           C  
HETATM    2  N1  UNL     1      -7.058   1.349  -0.884  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.691   1.534  -0.582  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.043   2.534  -1.016  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.970   0.567   0.252  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.638   0.919   0.439  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.000  -0.233   0.838  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.579  -0.125   0.622  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.025   0.714  -0.266  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.296   0.589  -0.239  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.611  -0.332   0.665  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.820  -0.871   1.117  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.050  -0.428   0.578  1.00  0.00           N  
HETATM   14  C8  UNL     1       4.281  -0.989   1.051  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.467  -0.414   0.382  1.00  0.00           C  
HETATM   16  C10 UNL     1       6.088   0.705   0.906  1.00  0.00           C  
HETATM   17  C11 UNL     1       7.207   1.255   0.283  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.716   0.687  -0.876  1.00  0.00           C  
HETATM   19  N5  UNL     1       8.850   1.261  -1.491  1.00  0.00           N  
HETATM   20  C13 UNL     1       7.087  -0.431  -1.392  1.00  0.00           C  
HETATM   21  C14 UNL     1       5.975  -0.966  -0.759  1.00  0.00           C  
HETATM   22  N6  UNL     1       1.795  -1.818   2.073  1.00  0.00           N  
HETATM   23  C15 UNL     1       0.647  -2.249   2.593  1.00  0.00           C  
HETATM   24  N7  UNL     1      -0.509  -1.729   2.157  1.00  0.00           N  
HETATM   25  C16 UNL     1      -0.569  -0.784   1.209  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.620  -1.359   0.057  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.971  -2.367   0.958  1.00  0.00           O  
HETATM   28  C18 UNL     1      -4.862  -0.728  -0.525  1.00  0.00           C  
HETATM   29  O4  UNL     1      -4.642  -0.398  -1.856  1.00  0.00           O  
HETATM   30  H1  UNL     1      -7.133   3.226  -1.878  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.689   2.651  -1.244  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.999   1.909  -2.718  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.555   0.524  -0.515  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.463   0.391   1.229  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.220  -0.351   1.939  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.533   1.421  -0.939  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.024   0.307  -0.161  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.342  -0.798   2.143  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.264  -2.098   0.903  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.724   1.183   1.814  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.713   2.129   0.670  1.00  0.00           H  
HETATM   42  H13 UNL     1       9.468   1.903  -0.945  1.00  0.00           H  
HETATM   43  H14 UNL     1       9.106   1.074  -2.472  1.00  0.00           H  
HETATM   44  H15 UNL     1       7.508  -0.850  -2.296  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.506  -1.827  -1.173  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.578  -3.015   3.371  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.013  -1.726  -0.767  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.560  -1.986   1.652  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.759  -1.358  -0.384  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.283  -0.916  -2.419  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33
CONECT    3    4    4    5
CONECT    5    6   28   34
CONECT    6    7
CONECT    7    8   26   35
CONECT    8    9   25
CONECT    9   10   10   36
CONECT   10   11
CONECT   11   12   12   25
CONECT   12   13   22
CONECT   13   14   37
CONECT   14   15   38   39
CONECT   15   16   16   21
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   19   42   43
CONECT   20   21   21   44
CONECT   21   45
CONECT   22   23   23
CONECT   23   24   46
CONECT   24   25   25
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   50
END

HMDB0247740
     RDKit          3D
(2S,3R,4R,5R)-5-[6-[(4-Aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-me...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -8.3207   -0.4526   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198   -0.8787   -0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    0.0168    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.1959    0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -0.3765    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    0.6234    0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    0.6424   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8366    0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.8447    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0623    2.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.2012    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    1.4372    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    1.5738    1.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    1.8206    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    0.7262    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    0.9578   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.0044   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -1.2470   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -2.2752   -1.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -1.5090    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.5262    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.5236   -0.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.3818   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.1530   -1.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    1.0570   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.6534   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5010   -2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -0.9433   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -2.3126   -1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8884   -1.3007    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026    0.4190    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6316   -0.2085   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -1.8540   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -1.2134    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    1.4579   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    0.6920    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.4975    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.9758    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    2.7991    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    1.9402   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    0.2534   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -3.2413   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -2.0331   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -2.4931    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.7343    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    1.4601   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -1.4765   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.4214   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -0.4240   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -2.4777   -1.8526 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  5  1  0
 25  8  1  0
 25 11  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N(6)-(4-Amino-3-iodobenzyl)adenosine-5'-N-methyluronamide	HMDB
5-(6-{[(4-aminophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboximidate	HMDB

Chemical Formula

C₁₈H₂₁N₇O₄

Average Molecular Weight

399.411

Monoisotopic Molecular Weight

399.165502184

IUPAC Name

5-(6-{[(4-aminophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

Traditional Name

5-(6-{[(4-aminophenyl)methyl]amino}purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)

InChI Key

LDYMCRRFCMRFKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Benzylamine
Aniline or substituted anilines
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
N-substituted imidazole
Pyrimidine
Imidolactam
Benzenoid
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Amino acid or derivatives
Secondary carboxylic acid amide
1,2-diol
Carboxamide group
Organoheterocyclic compound
Azacycle
Oxacycle
Secondary amine
Carboxylic acid derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.01	ALOGPS
logP	-1.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	4.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	160.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.59 m³·mol⁻¹	ChemAxon
Polarizability	41.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.61	30932474
DeepCCS	[M-H]-	181.252	30932474
DeepCCS	[M-2H]-	215.313	30932474
DeepCCS	[M+Na]+	190.541	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.3	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.6	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
AB-MECA,1TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O	3950.1	Semi standard non polar	33892256
AB-MECA,1TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O	3566.5	Standard non polar	33892256
AB-MECA,1TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O	6506.4	Standard polar	33892256
AB-MECA,1TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C	3959.1	Semi standard non polar	33892256
AB-MECA,1TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C	3557.5	Standard non polar	33892256
AB-MECA,1TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C	6509.9	Standard polar	33892256
AB-MECA,1TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O	4162.2	Semi standard non polar	33892256
AB-MECA,1TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O	3736.8	Standard non polar	33892256
AB-MECA,1TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O	6468.3	Standard polar	33892256
AB-MECA,1TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C	4062.8	Semi standard non polar	33892256
AB-MECA,1TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C	3758.6	Standard non polar	33892256
AB-MECA,1TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C	6593.2	Standard polar	33892256
AB-MECA,1TMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O	3865.4	Semi standard non polar	33892256
AB-MECA,1TMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O	3646.8	Standard non polar	33892256
AB-MECA,1TMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O	6458.5	Standard polar	33892256
AB-MECA,2TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3862.4	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3490.0	Standard non polar	33892256
AB-MECA,2TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5887.9	Standard polar	33892256
AB-MECA,2TMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O	3874.6	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O	3741.0	Standard non polar	33892256
AB-MECA,2TMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O	5928.4	Standard polar	33892256
AB-MECA,2TMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3838.1	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3740.4	Standard non polar	33892256
AB-MECA,2TMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	5854.7	Standard polar	33892256
AB-MECA,2TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O	4003.6	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O	3658.3	Standard non polar	33892256
AB-MECA,2TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O	5805.7	Standard polar	33892256
AB-MECA,2TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3932.0	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3658.8	Standard non polar	33892256
AB-MECA,2TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	5937.8	Standard polar	33892256
AB-MECA,2TMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3742.3	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3585.3	Standard non polar	33892256
AB-MECA,2TMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	5771.4	Standard polar	33892256
AB-MECA,2TMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C	4023.3	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C	3658.8	Standard non polar	33892256
AB-MECA,2TMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C	5800.5	Standard polar	33892256
AB-MECA,2TMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3947.7	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3676.1	Standard non polar	33892256
AB-MECA,2TMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5947.7	Standard polar	33892256
AB-MECA,2TMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3762.7	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3577.7	Standard non polar	33892256
AB-MECA,2TMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	5773.0	Standard polar	33892256
AB-MECA,2TMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C	4111.1	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C	3862.7	Standard non polar	33892256
AB-MECA,2TMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C	5885.2	Standard polar	33892256
AB-MECA,2TMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O	3974.0	Semi standard non polar	33892256
AB-MECA,2TMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O	3686.5	Standard non polar	33892256
AB-MECA,2TMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O	5666.0	Standard polar	33892256
AB-MECA,3TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3930.3	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3567.4	Standard non polar	33892256
AB-MECA,3TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5308.6	Standard polar	33892256
AB-MECA,3TMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C	3814.3	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C	3677.9	Standard non polar	33892256
AB-MECA,3TMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C	5373.2	Standard polar	33892256
AB-MECA,3TMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3771.1	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3653.2	Standard non polar	33892256
AB-MECA,3TMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5369.6	Standard polar	33892256
AB-MECA,3TMS,isomer #12	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3939.2	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #12	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3776.8	Standard non polar	33892256
AB-MECA,3TMS,isomer #12	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	5242.2	Standard polar	33892256
AB-MECA,3TMS,isomer #13	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C	3904.3	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #13	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C	3849.5	Standard non polar	33892256
AB-MECA,3TMS,isomer #13	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C	5449.5	Standard polar	33892256
AB-MECA,3TMS,isomer #14	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O	3772.0	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #14	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O	3712.8	Standard non polar	33892256
AB-MECA,3TMS,isomer #14	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O	5187.6	Standard polar	33892256
AB-MECA,3TMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3862.0	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3580.9	Standard non polar	33892256
AB-MECA,3TMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5519.6	Standard polar	33892256
AB-MECA,3TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3695.3	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3503.1	Standard non polar	33892256
AB-MECA,3TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5310.7	Standard polar	33892256
AB-MECA,3TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3993.2	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3742.1	Standard non polar	33892256
AB-MECA,3TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	5414.9	Standard polar	33892256
AB-MECA,3TMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3867.7	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3603.3	Standard non polar	33892256
AB-MECA,3TMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	5174.9	Standard polar	33892256
AB-MECA,3TMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O	3802.3	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O	3676.5	Standard non polar	33892256
AB-MECA,3TMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O	5377.5	Standard polar	33892256
AB-MECA,3TMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3758.3	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3636.7	Standard non polar	33892256
AB-MECA,3TMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	5363.2	Standard polar	33892256
AB-MECA,3TMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4001.0	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3763.7	Standard non polar	33892256
AB-MECA,3TMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5415.5	Standard polar	33892256
AB-MECA,3TMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3886.5	Semi standard non polar	33892256
AB-MECA,3TMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3609.2	Standard non polar	33892256
AB-MECA,3TMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	5168.7	Standard polar	33892256
AB-MECA,4TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3942.4	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3648.6	Standard non polar	33892256
AB-MECA,4TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4992.2	Standard polar	33892256
AB-MECA,4TMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3739.1	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3633.0	Standard non polar	33892256
AB-MECA,4TMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4789.2	Standard polar	33892256
AB-MECA,4TMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3809.5	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3784.0	Standard non polar	33892256
AB-MECA,4TMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	4871.6	Standard polar	33892256
AB-MECA,4TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3833.1	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3526.1	Standard non polar	33892256
AB-MECA,4TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4718.7	Standard polar	33892256
AB-MECA,4TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3780.7	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3592.5	Standard non polar	33892256
AB-MECA,4TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4950.9	Standard polar	33892256
AB-MECA,4TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3742.6	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3533.2	Standard non polar	33892256
AB-MECA,4TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5009.6	Standard polar	33892256
AB-MECA,4TMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3874.5	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3670.5	Standard non polar	33892256
AB-MECA,4TMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	4856.7	Standard polar	33892256
AB-MECA,4TMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3858.0	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3735.0	Standard non polar	33892256
AB-MECA,4TMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	5075.5	Standard polar	33892256
AB-MECA,4TMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3727.6	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3630.7	Standard non polar	33892256
AB-MECA,4TMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4794.5	Standard polar	33892256
AB-MECA,4TMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3881.5	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3685.3	Standard non polar	33892256
AB-MECA,4TMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4855.3	Standard polar	33892256
AB-MECA,4TMS,isomer #9	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3862.9	Semi standard non polar	33892256
AB-MECA,4TMS,isomer #9	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3753.5	Standard non polar	33892256
AB-MECA,4TMS,isomer #9	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5075.3	Standard polar	33892256
AB-MECA,5TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3861.7	Semi standard non polar	33892256
AB-MECA,5TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3579.7	Standard non polar	33892256
AB-MECA,5TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4484.2	Standard polar	33892256
AB-MECA,5TMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3833.9	Semi standard non polar	33892256
AB-MECA,5TMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3641.6	Standard non polar	33892256
AB-MECA,5TMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4698.5	Standard polar	33892256
AB-MECA,5TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3722.2	Semi standard non polar	33892256
AB-MECA,5TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3520.3	Standard non polar	33892256
AB-MECA,5TMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4416.6	Standard polar	33892256
AB-MECA,5TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3776.2	Semi standard non polar	33892256
AB-MECA,5TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3668.7	Standard non polar	33892256
AB-MECA,5TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	4552.3	Standard polar	33892256
AB-MECA,5TMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3781.3	Semi standard non polar	33892256
AB-MECA,5TMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3674.9	Standard non polar	33892256
AB-MECA,5TMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4550.2	Standard polar	33892256
AB-MECA,6TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3779.8	Semi standard non polar	33892256
AB-MECA,6TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3564.7	Standard non polar	33892256
AB-MECA,6TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4227.3	Standard polar	33892256
AB-MECA,1TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4191.7	Semi standard non polar	33892256
AB-MECA,1TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3797.7	Standard non polar	33892256
AB-MECA,1TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	6382.9	Standard polar	33892256
AB-MECA,1TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4201.8	Semi standard non polar	33892256
AB-MECA,1TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3791.3	Standard non polar	33892256
AB-MECA,1TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	6385.7	Standard polar	33892256
AB-MECA,1TBDMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O	4364.6	Semi standard non polar	33892256
AB-MECA,1TBDMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O	3925.5	Standard non polar	33892256
AB-MECA,1TBDMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O	6305.4	Standard polar	33892256
AB-MECA,1TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4251.7	Semi standard non polar	33892256
AB-MECA,1TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	3893.6	Standard non polar	33892256
AB-MECA,1TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	6474.0	Standard polar	33892256
AB-MECA,1TBDMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4084.6	Semi standard non polar	33892256
AB-MECA,1TBDMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3835.0	Standard non polar	33892256
AB-MECA,1TBDMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	6280.6	Standard polar	33892256
AB-MECA,2TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4285.5	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3935.7	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5779.8	Standard polar	33892256
AB-MECA,2TBDMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O	4335.6	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O	4088.5	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O	5730.8	Standard polar	33892256
AB-MECA,2TBDMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4249.9	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4079.8	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	5699.2	Standard polar	33892256
AB-MECA,2TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4417.6	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4061.6	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	5719.8	Standard polar	33892256
AB-MECA,2TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4336.3	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4032.3	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	5837.5	Standard polar	33892256
AB-MECA,2TBDMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4162.8	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3998.0	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	5615.7	Standard polar	33892256
AB-MECA,2TBDMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4433.7	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4065.2	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	5716.1	Standard polar	33892256
AB-MECA,2TBDMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4348.1	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4049.6	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5844.2	Standard polar	33892256
AB-MECA,2TBDMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4180.6	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3994.7	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	5617.3	Standard polar	33892256
AB-MECA,2TBDMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4500.5	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4159.9	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	5789.2	Standard polar	33892256
AB-MECA,2TBDMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4364.2	Semi standard non polar	33892256
AB-MECA,2TBDMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4037.7	Standard non polar	33892256
AB-MECA,2TBDMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	5514.5	Standard polar	33892256
AB-MECA,3TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4501.2	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4165.9	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5309.3	Standard polar	33892256
AB-MECA,3TBDMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4400.5	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4236.7	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	5345.8	Standard polar	33892256
AB-MECA,3TBDMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4355.3	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4198.7	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5320.6	Standard polar	33892256
AB-MECA,3TBDMS,isomer #12	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4533.5	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #12	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4272.7	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #12	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	5229.6	Standard polar	33892256
AB-MECA,3TBDMS,isomer #13	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4553.2	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #13	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4339.1	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #13	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	5426.5	Standard polar	33892256
AB-MECA,3TBDMS,isomer #14	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4352.1	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #14	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4238.4	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #14	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	5131.1	Standard polar	33892256
AB-MECA,3TBDMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4463.4	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4167.1	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5484.1	Standard polar	33892256
AB-MECA,3TBDMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4263.6	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4080.8	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5247.6	Standard polar	33892256
AB-MECA,3TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4589.0	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4273.4	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	5429.0	Standard polar	33892256
AB-MECA,3TBDMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4425.3	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4168.8	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #5	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	5150.5	Standard polar	33892256
AB-MECA,3TBDMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4386.8	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4236.7	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	5348.8	Standard polar	33892256
AB-MECA,3TBDMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4342.4	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4188.3	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	5316.0	Standard polar	33892256
AB-MECA,3TBDMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4596.4	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4292.0	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5428.7	Standard polar	33892256
AB-MECA,3TBDMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4440.4	Semi standard non polar	33892256
AB-MECA,3TBDMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4172.5	Standard non polar	33892256
AB-MECA,3TBDMS,isomer #9	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	5146.5	Standard polar	33892256
AB-MECA,4TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4684.7	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4363.6	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5111.2	Standard polar	33892256
AB-MECA,4TBDMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4433.8	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4325.0	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #10	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4870.8	Standard polar	33892256
AB-MECA,4TBDMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4575.3	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4445.0	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #11	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4947.2	Standard polar	33892256
AB-MECA,4TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4511.8	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4225.0	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4858.8	Standard polar	33892256
AB-MECA,4TBDMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4468.1	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4331.6	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #3	CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5034.3	Standard polar	33892256
AB-MECA,4TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4461.4	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4229.6	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5072.0	Standard polar	33892256
AB-MECA,4TBDMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4596.2	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4348.7	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4965.5	Standard polar	33892256
AB-MECA,4TBDMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4619.2	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4442.4	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #6	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	5138.1	Standard polar	33892256
AB-MECA,4TBDMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4414.1	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4329.6	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #7	CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4872.4	Standard polar	33892256
AB-MECA,4TBDMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4606.8	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4354.3	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #8	CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4964.3	Standard polar	33892256
AB-MECA,4TBDMS,isomer #9	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4628.4	Semi standard non polar	33892256
AB-MECA,4TBDMS,isomer #9	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4457.8	Standard non polar	33892256
AB-MECA,4TBDMS,isomer #9	CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5137.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9234000000-fd1523a0331faff89c94	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - AB-MECA 10V, Positive-QTOF	splash10-0udl-0047900000-d458f84c3c60034a1b9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-MECA 20V, Positive-QTOF	splash10-0006-1491100000-1f4b9f2136758022e97c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-MECA 40V, Positive-QTOF	splash10-052o-2963000000-7b27a588fa8814e083be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-MECA 10V, Negative-QTOF	splash10-00kb-0029000000-5083ca76597dc85d56f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-MECA 20V, Negative-QTOF	splash10-000i-2296000000-8fe6e5d029b6a278223f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-MECA 40V, Negative-QTOF	splash10-001l-7950000000-c4100d0b3a1a5269698b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

1894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1970

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 AB-MECA (HMDB0242721)

MOL for HMDB0242721 (AB-MECA)

3D MOL for HMDB0242721 (AB-MECA)

3D SDF for HMDB0242721 (AB-MECA)

3D-SDF for HMDB0242721 (AB-MECA)

PDB for HMDB0242721 (AB-MECA)

3D PDB for HMDB0242721 (AB-MECA)

SMILES for HMDB0242721 (AB-MECA)

INCHI for HMDB0242721 (AB-MECA)

Structure for HMDB0242721 (AB-MECA)

3D Structure for HMDB0242721 (AB-MECA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra