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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:18:43 UTC

Update Date

2021-09-14 15:43:19 UTC

HMDB ID

HMDB0061104

Secondary Accession Numbers

HMDB61104

Metabolite Identification

Common Name

7-hydroxymethotrexate

Description

7-hydroxymethotrexate is a metabolite of methotrexate. Methotrexate, abbreviated MTX and formerly known as amethopterin, is an antimetabolite and antifolate drug. It is used in treatment of cancer, autoimmune diseases, ectopic pregnancy, and for the induction of medical abortions. It acts by inhibiting the metabolism of folic acid. Methotrexate began to replace the more toxic antifolate aminopterin starting in the 1950s. The drug was developed by Yellapragada Subbarao. (Wikipedia)

Structure

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


  Mrv0541 07091309182D          

 34 36  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23 12  2  0  0  0  0
 23 14  1  0  0  0  0
 11 24  1  6  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  2  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28  1  1  0  0  0  0
 28  8  1  0  0  0  0
 28 10  1  0  0  0  0
 29 13  2  0  0  0  0
 30 13  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  2  0  0  0  0
 33 19  2  0  0  0  0
 34 19  1  0  0  0  0
M  END

HMDB0061104
     RDKit          3D
7-hydroxymethotrexate
 56 58  0  0  0  0  0  0  0  0999 V2000
    1.9508   -3.0830   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -1.8392    0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.8079    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.2229    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -0.7506    0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -0.0264   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766   -0.5866   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -1.9568    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    0.2345   -0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785    1.5411   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    2.2427   -1.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    2.0989   -0.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118    1.3872   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    1.9065   -0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    1.1889    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    1.6536    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -1.4717    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -1.5178   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.0183   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -0.5196    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    0.0433    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.5179    1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    1.1067   -0.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.7704   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5668    0.8429    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -0.3841   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790   -1.3328   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2658   -2.2667    0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9376   -1.1887   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.9980    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    3.2089    1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750    4.1619   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5004    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.9905    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -3.8448    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -3.0874   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -3.5126   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -1.2712    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.0096    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -2.6748   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473   -2.2438    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524   -0.1776   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255    3.2922   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980    3.1327   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -1.8784   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.0627   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    1.5240   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    1.9275   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5273    1.3885   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586    0.6038    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482   -0.0069   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.8144   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4495   -0.3973   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    4.7160   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.0968    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.9291    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  2  0
 15  4  1  0
 34 17  1  0
 13  6  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 18 45  1  0
 19 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 29 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv0541 07091309182D          

 34 36  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23 12  2  0  0  0  0
 23 14  1  0  0  0  0
 11 24  1  6  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  2  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28  1  1  0  0  0  0
 28  8  1  0  0  0  0
 28 10  1  0  0  0  0
 29 13  2  0  0  0  0
 30 13  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  2  0  0  0  0
 33 19  2  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061104

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC1=NC2=C(N)NC(=N)NC2=NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1

> <INCHI_KEY>
HODZDDDNGRLGSI-NSHDSACASA-N

> <FORMULA>
C20H22N8O6

> <MOLECULAR_WEIGHT>
470.4387

> <EXACT_MASS>
470.166230476

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
46.48022311625034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(4-amino-2-imino-7-oxo-1,2,3,7-tetrahydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-2.8980930396602025

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.103386585216006

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.24608168696192

> <JCHEM_PKA_STRONGEST_BASIC>
15.2233391044056

> <JCHEM_POLAR_SURFACE_AREA>
222.65999999999997

> <JCHEM_REFRACTIVITY>
138.07770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{[(4-amino-2-imino-7-oxo-1,3-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061104
     RDKit          3D
7-hydroxymethotrexate
 56 58  0  0  0  0  0  0  0  0999 V2000
    1.9508   -3.0830   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -1.8392    0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.8079    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.2229    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -0.7506    0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -0.0264   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766   -0.5866   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -1.9568    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    0.2345   -0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785    1.5411   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    2.2427   -1.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    2.0989   -0.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118    1.3872   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    1.9065   -0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    1.1889    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    1.6536    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -1.4717    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -1.5178   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.0183   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -0.5196    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    0.0433    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.5179    1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    1.1067   -0.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.7704   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5668    0.8429    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -0.3841   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790   -1.3328   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2658   -2.2667    0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9376   -1.1887   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.9980    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    3.2089    1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750    4.1619   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5004    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.9905    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -3.8448    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -3.0874   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -3.5126   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -1.2712    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.0096    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -2.6748   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473   -2.2438    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524   -0.1776   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255    3.2922   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980    3.1327   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -1.8784   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.0627   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    1.5240   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    1.9275   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5273    1.3885   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586    0.6038    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482   -0.0069   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.8144   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4495   -0.3973   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    4.7160   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.0968    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.9291    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  2  0
 15  4  1  0
 34 17  1  0
 13  6  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 18 45  1  0
 19 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 29 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.671  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004  -4.620   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0     -10.669  -4.620   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0     -17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8   12   28                                                       
CONECT    9    2    3   17                                                  
CONECT   10    4    5   28                                                  
CONECT   11    6   19   24                                                  
CONECT   12    8   18   23                                                  
CONECT   13    7   29   30                                                  
CONECT   14   15   16   23                                                  
CONECT   15   14   21   25                                                  
CONECT   16   14   26   27                                                  
CONECT   17    9   24   31                                                  
CONECT   18   12   26   32                                                  
CONECT   19   11   33   34                                                  
CONECT   20   22   25   27                                                  
CONECT   21   15                                                            
CONECT   22   20                                                            
CONECT   23   12   14                                                       
CONECT   24   11   17                                                       
CONECT   25   15   20                                                       
CONECT   26   16   18                                                       
CONECT   27   16   20                                                       
CONECT   28    1    8   10                                                  
CONECT   29   13                                                            
CONECT   30   13                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   19                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0061104
HETATM    1  C1  UNL     1       1.951  -3.083  -0.037  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.630  -1.839   0.481  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.407  -0.808   1.023  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.594  -0.223   0.396  1.00  0.00           C  
HETATM    5  N2  UNL     1       4.801  -0.751   0.300  1.00  0.00           N  
HETATM    6  C4  UNL     1       5.907  -0.026  -0.042  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.177  -0.587  -0.204  1.00  0.00           C  
HETATM    8  N3  UNL     1       7.425  -1.957   0.027  1.00  0.00           N  
HETATM    9  N4  UNL     1       8.173   0.235  -0.604  1.00  0.00           N  
HETATM   10  C6  UNL     1       7.979   1.541  -0.840  1.00  0.00           C  
HETATM   11  N5  UNL     1       9.007   2.243  -1.233  1.00  0.00           N  
HETATM   12  N6  UNL     1       6.764   2.099  -0.679  1.00  0.00           N  
HETATM   13  C7  UNL     1       5.712   1.387  -0.294  1.00  0.00           C  
HETATM   14  N7  UNL     1       4.485   1.907  -0.195  1.00  0.00           N  
HETATM   15  C8  UNL     1       3.390   1.189   0.126  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.234   1.654   0.198  1.00  0.00           O  
HETATM   17  C9  UNL     1       0.198  -1.472   0.498  1.00  0.00           C  
HETATM   18  C10 UNL     1      -0.518  -1.518  -0.658  1.00  0.00           C  
HETATM   19  C11 UNL     1      -1.861  -1.018  -0.606  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.403  -0.520   0.531  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.773   0.043   0.535  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.616  -0.518   1.317  1.00  0.00           O  
HETATM   23  N8  UNL     1      -4.153   1.107  -0.258  1.00  0.00           N  
HETATM   24  C14 UNL     1      -5.409   1.770  -0.439  1.00  0.00           C  
HETATM   25  C15 UNL     1      -6.567   0.843   0.008  1.00  0.00           C  
HETATM   26  C16 UNL     1      -6.588  -0.384  -0.856  1.00  0.00           C  
HETATM   27  C17 UNL     1      -7.579  -1.333  -0.337  1.00  0.00           C  
HETATM   28  O3  UNL     1      -7.266  -2.267   0.403  1.00  0.00           O  
HETATM   29  O4  UNL     1      -8.938  -1.189  -0.689  1.00  0.00           O  
HETATM   30  C18 UNL     1      -5.553   2.998   0.304  1.00  0.00           C  
HETATM   31  O5  UNL     1      -5.347   3.209   1.507  1.00  0.00           O  
HETATM   32  O6  UNL     1      -5.975   4.162  -0.416  1.00  0.00           O  
HETATM   33  C19 UNL     1      -1.630  -0.500   1.665  1.00  0.00           C  
HETATM   34  C20 UNL     1      -0.306  -0.990   1.638  1.00  0.00           C  
HETATM   35  H1  UNL     1       2.107  -3.845   0.752  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.845  -3.087  -0.725  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.116  -3.513  -0.704  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.852  -1.271   2.066  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.793   0.010   1.530  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.698  -2.675  -0.125  1.00  0.00           H  
HETATM   41  H7  UNL     1       8.347  -2.244   0.390  1.00  0.00           H  
HETATM   42  H8  UNL     1       9.152  -0.178  -0.735  1.00  0.00           H  
HETATM   43  H9  UNL     1       8.826   3.292  -1.419  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.598   3.133  -0.834  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.156  -1.878  -1.586  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.409  -1.063  -1.550  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.308   1.524  -0.854  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.586   1.928  -1.540  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.527   1.388  -0.228  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.559   0.604   1.053  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.948  -0.007  -1.884  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.604  -0.814  -0.966  1.00  0.00           H  
HETATM   53  H19 UNL     1      -9.450  -0.397  -0.318  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.275   4.716  -0.904  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.052  -0.097   2.547  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.190  -0.929   2.616  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   17
CONECT    3    4   38   39
CONECT    4    5    5   15
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   40   41
CONECT    9   10   42
CONECT   10   11   11   12
CONECT   11   43
CONECT   12   13   44
CONECT   13   14   14
CONECT   14   15
CONECT   15   16   16
CONECT   17   18   18   34
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   21   33
CONECT   21   22   22   23
CONECT   23   24   47
CONECT   24   25   30   48
CONECT   25   26   49   50
CONECT   26   27   51   52
CONECT   27   28   28   29
CONECT   29   53
CONECT   30   31   31   32
CONECT   32   54
CONECT   33   34   34   55
CONECT   34   56
END

HMDB0061104
     RDKit          3D
7-hydroxymethotrexate
 56 58  0  0  0  0  0  0  0  0999 V2000
    1.9508   -3.0830   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -1.8392    0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.8079    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.2229    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -0.7506    0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -0.0264   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766   -0.5866   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -1.9568    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    0.2345   -0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785    1.5411   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    2.2427   -1.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    2.0989   -0.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118    1.3872   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    1.9065   -0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    1.1889    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    1.6536    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -1.4717    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -1.5178   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.0183   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -0.5196    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    0.0433    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.5179    1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    1.1067   -0.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.7704   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5668    0.8429    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -0.3841   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790   -1.3328   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2658   -2.2667    0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9376   -1.1887   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.9980    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    3.2089    1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750    4.1619   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5004    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.9905    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -3.8448    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -3.0874   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -3.5126   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -1.2712    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.0096    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -2.6748   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473   -2.2438    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524   -0.1776   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255    3.2922   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980    3.1327   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -1.8784   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.0627   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    1.5240   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    1.9275   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5273    1.3885   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586    0.6038    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482   -0.0069   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.8144   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4495   -0.3973   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    4.7160   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.0968    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.9291    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  2  0
 15  4  1  0
 34 17  1  0
 13  6  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 18 45  1  0
 19 46  1  0
 23 47  1  0
 24 48  1  6
 25 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 29 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Hydroxymethotrexic acid	Generator
7-OH-Methotrexate	HMDB

Chemical Formula

C₂₀H₂₂N₈O₆

Average Molecular Weight

470.4387

Monoisotopic Molecular Weight

470.166230476

IUPAC Name

(2S)-2-[(4-{[(4-amino-2-imino-7-oxo-1,2,3,7-tetrahydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

Traditional Name

(2S)-2-[(4-{[(4-amino-2-imino-7-oxo-1,3-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

CN(CC1=NC2=C(N)NC(=N)NC2=NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1

InChI Key

HODZDDDNGRLGSI-NSHDSACASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Folic acids

Alternative Parents

Substituents

Folic acid
Glutamic acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Benzamide
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzoyl
Aminopyrimidine
Aralkylamine
Dicarboxylic acid or derivatives
Pyrimidine
Pyrazine
Benzenoid
Monocyclic benzene moiety
Imidolactam
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Amino acid
Lactam
Secondary carboxylic acid amide
Tertiary amine
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061104)
Liver (HMDB: HMDB0061104)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061104)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061104)

Cellular substructure

Cytoplasm (HMDB: HMDB0061104)

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
Water Solubility	0.1 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-2.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	15.22	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	222.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.08 m³·mol⁻¹	ChemAxon
Polarizability	46.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.202	31661259
DarkChem	[M-H]-	201.174	31661259
DeepCCS	[M+H]+	210.685	30932474
DeepCCS	[M-H]-	208.29	30932474
DeepCCS	[M-2H]-	241.173	30932474
DeepCCS	[M+Na]+	217.427	30932474
AllCCS	[M+H]+	204.3	32859911
AllCCS	[M+H-H2O]+	202.4	32859911
AllCCS	[M+NH4]+	206.0	32859911
AllCCS	[M+Na]+	206.5	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	201.8	32859911
AllCCS	[M+HCOO]-	202.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-hydroxymethotrexate	CN(CC1=NC2=C(N)NC(=N)NC2=NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	4737.1	Standard polar	33892256
7-hydroxymethotrexate	CN(CC1=NC2=C(N)NC(=N)NC2=NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	3714.1	Standard non polar	33892256
7-hydroxymethotrexate	CN(CC1=NC2=C(N)NC(=N)NC2=NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	5377.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-hydroxymethotrexate,1TMS,isomer #1	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4627.7	Semi standard non polar	33892256
7-hydroxymethotrexate,1TMS,isomer #2	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4628.9	Semi standard non polar	33892256
7-hydroxymethotrexate,1TMS,isomer #3	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4726.9	Semi standard non polar	33892256
7-hydroxymethotrexate,1TMS,isomer #4	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4616.3	Semi standard non polar	33892256
7-hydroxymethotrexate,1TMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4688.4	Semi standard non polar	33892256
7-hydroxymethotrexate,1TMS,isomer #6	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4623.6	Semi standard non polar	33892256
7-hydroxymethotrexate,1TMS,isomer #7	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4563.9	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #1	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4405.0	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #10	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4410.6	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #11	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4392.2	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #12	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4484.2	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #13	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4537.8	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #14	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4611.6	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #15	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4560.1	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #16	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4498.4	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #17	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4516.1	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #18	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4539.5	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #19	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4363.3	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #2	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4484.8	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #20	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4538.5	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #21	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4406.9	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #22	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4359.7	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #3	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4386.0	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #4	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4420.2	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4408.0	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #6	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4350.7	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4521.1	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #8	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4419.5	Semi standard non polar	33892256
7-hydroxymethotrexate,2TMS,isomer #9	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4434.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #1	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4335.4	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #1	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4060.9	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #1	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6715.2	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #10	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4305.0	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #10	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4090.9	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #10	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6724.7	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #11	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4307.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #11	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4238.5	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #11	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	7095.8	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #12	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4352.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #12	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4209.4	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #12	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	7108.0	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #13	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4206.8	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #13	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3995.3	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #13	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	7028.1	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #14	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4327.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #14	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4170.5	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #14	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6913.3	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #15	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4202.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #15	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4185.3	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #15	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6866.7	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #16	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4211.5	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #16	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4024.3	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #16	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6830.1	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #17	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4322.7	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #17	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4228.8	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #17	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6585.9	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #18	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4364.6	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #18	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4231.7	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #18	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6752.5	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #19	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4418.8	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #19	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4293.0	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #19	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6740.4	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #2	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4251.5	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #2	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3973.1	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #2	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	7040.6	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #20	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4387.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #20	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4099.5	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #20	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6727.7	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4355.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4052.8	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6678.1	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #22	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4323.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #22	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4179.1	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #22	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	7006.6	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #23	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4351.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #23	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4156.3	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #23	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	7017.6	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #24	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4245.8	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #24	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3966.4	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #24	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6975.4	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #25	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4322.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #25	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4111.0	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #25	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6825.8	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #26	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4226.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #26	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4141.5	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #26	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6815.4	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #27	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4233.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #27	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3992.4	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #27	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6778.7	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4395.4	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4462.0	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6692.2	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4377.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4548.8	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6649.4	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #3	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4244.6	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #3	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4148.1	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #3	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6887.2	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #30	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4403.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #30	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4346.1	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #30	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6635.7	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #31	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4306.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #31	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4261.9	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #31	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6602.4	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4503.0	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4415.6	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6774.5	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4510.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4402.7	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6848.8	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4333.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4271.4	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6759.8	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4519.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4339.3	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6775.0	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #36	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4367.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #36	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4326.3	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #36	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6748.2	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #37	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4356.4	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #37	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4128.3	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #37	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6733.0	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #38	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4459.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #38	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4230.2	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #38	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	7040.7	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #39	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4273.6	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #39	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4209.2	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #39	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	7008.3	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #4	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4246.7	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #4	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3991.6	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #4	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6853.9	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #40	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4313.0	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #40	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4181.3	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #40	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	7020.2	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #41	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4280.4	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #41	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4146.0	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #41	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6813.0	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4239.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3958.5	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6803.5	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #6	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4297.7	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #6	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4287.7	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #6	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6671.6	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4339.8	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4284.9	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6837.2	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #8	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4407.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #8	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4360.8	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #8	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6823.8	Standard polar	33892256
7-hydroxymethotrexate,3TMS,isomer #9	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4378.7	Semi standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #9	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4152.5	Standard non polar	33892256
7-hydroxymethotrexate,3TMS,isomer #9	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6811.2	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #1	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4243.9	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #1	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4110.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #1	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6198.3	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #10	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4130.4	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #10	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4019.1	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #10	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6524.2	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #11	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4159.4	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #11	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3865.5	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #11	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6485.5	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #12	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4264.9	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #12	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4314.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #12	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6288.0	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #13	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4261.2	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #13	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4363.9	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #13	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6231.0	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #14	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4277.5	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #14	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4171.4	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #14	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6232.3	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #15	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4185.3	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #15	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4151.2	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #15	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6215.8	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #16	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4344.3	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #16	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4223.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #16	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6371.8	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #17	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4362.9	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #17	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4234.8	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #17	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6450.6	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #18	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4215.4	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #18	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4126.6	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #18	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6374.9	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #19	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4374.0	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #19	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4152.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #19	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6361.8	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #2	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4256.5	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #2	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4062.4	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #2	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6362.7	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #20	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4240.5	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #20	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4169.6	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #20	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6344.9	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4248.6	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3992.7	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6348.6	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #22	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4319.5	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #22	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4077.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #22	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6708.5	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #23	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4156.3	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #23	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4081.7	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #23	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6682.6	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #24	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4216.9	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #24	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4040.3	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #24	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6687.8	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #25	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4173.1	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #25	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4027.6	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #25	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6492.6	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #26	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4268.2	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #26	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4282.5	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #26	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6220.0	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #27	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4259.4	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #27	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4323.7	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #27	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6165.8	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4284.1	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4143.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6165.6	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4217.9	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4123.7	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6179.4	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #3	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4311.6	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #3	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4123.7	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #3	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6331.0	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #30	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4351.7	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #30	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4187.7	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #30	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6308.4	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #31	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4361.6	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #31	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4201.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #31	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6383.7	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4246.3	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4105.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6340.1	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4368.7	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4116.8	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6298.9	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4262.5	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4141.6	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6309.6	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4269.9	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3973.8	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6313.9	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #36	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4307.6	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #36	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4044.7	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #36	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6637.0	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #37	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4180.4	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #37	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4057.2	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #37	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6643.1	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #38	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4228.5	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #38	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4027.1	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #38	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6647.8	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #39	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4188.0	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #39	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4003.1	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #39	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6454.6	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #4	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4280.3	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #4	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3936.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #4	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6335.4	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #40	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4393.6	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #40	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4419.9	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #40	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6210.2	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #41	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4430.4	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #41	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4430.2	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #41	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6248.4	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #42	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4254.0	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #42	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4330.8	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #42	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6228.8	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #43	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4397.1	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #43	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4343.6	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #43	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6147.3	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #44	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4223.6	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #44	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4373.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #44	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6177.3	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #45	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4278.0	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #45	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4186.8	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #45	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6175.9	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #46	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4459.9	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #46	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4237.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #46	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6323.2	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #47	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4295.6	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #47	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4226.7	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #47	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6308.0	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #48	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4342.0	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #48	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4238.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #48	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6386.1	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #49	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4322.4	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #49	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4160.5	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #49	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6298.2	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #5	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4236.4	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #5	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3950.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #5	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6288.1	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #50	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4276.8	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #50	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4080.2	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #50	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6622.0	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #6	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4209.8	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #6	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4040.4	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #6	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6710.9	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #7	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4244.1	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #7	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3992.2	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #7	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6712.2	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #8	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4155.3	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #8	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3845.0	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #8	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6674.8	Standard polar	33892256
7-hydroxymethotrexate,4TMS,isomer #9	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4204.6	Semi standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #9	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3982.6	Standard non polar	33892256
7-hydroxymethotrexate,4TMS,isomer #9	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6530.1	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #1	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4230.4	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #1	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4131.1	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #1	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5847.3	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #10	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4213.0	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #10	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3844.8	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #10	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5939.4	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #11	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4224.7	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #11	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3930.4	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #11	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6398.0	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #12	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4126.2	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #12	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3965.0	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #12	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6398.5	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #13	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4172.0	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #13	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3889.4	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #13	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6403.1	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #14	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4136.6	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #14	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3913.5	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #14	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6209.6	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #15	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4316.6	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #15	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4251.8	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #15	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	5835.2	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #16	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4342.9	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #16	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4257.6	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #16	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	5877.6	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #17	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4197.5	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #17	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4201.4	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #17	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5877.0	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #18	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4314.8	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #18	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4183.3	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #18	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	5773.9	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #19	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4167.0	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #19	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4237.2	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #19	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5813.6	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #2	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4245.1	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #2	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4171.1	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #2	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5783.2	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #20	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4215.3	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #20	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4053.3	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #20	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5827.0	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4356.7	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4079.6	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	5966.8	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #22	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4225.6	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #22	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4099.9	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #22	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5952.3	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #23	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4270.8	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #23	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4097.8	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #23	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6040.4	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #24	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4252.9	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #24	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4039.3	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #24	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5935.4	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #25	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4209.3	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #25	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3975.5	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #25	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6366.9	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #26	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4300.1	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #26	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4232.7	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #26	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	5783.0	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #27	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4330.1	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #27	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4250.5	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #27	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	5822.4	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4202.6	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4190.3	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5848.0	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4298.6	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4164.7	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	5722.4	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #3	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4248.0	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #3	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3991.1	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #3	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5793.7	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #30	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4172.7	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #30	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4218.9	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #30	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5785.0	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #31	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4227.1	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #31	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4046.3	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #31	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5798.3	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4348.6	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4059.5	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	5914.0	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4235.5	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4087.9	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5924.1	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4282.8	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4096.4	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6010.3	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4258.1	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4027.5	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5907.1	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #36	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4215.3	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #36	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3963.5	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #36	CN(CC1=NC2=C(N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6334.6	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #37	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4429.2	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #37	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4263.4	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #37	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	5756.8	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #38	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4257.7	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #38	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4291.7	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #38	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	5802.4	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #39	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4323.2	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #39	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4306.2	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #39	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	5844.8	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #4	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4169.8	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #4	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4027.2	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #4	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5814.4	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #40	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4276.9	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #40	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4223.9	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #40	CN(CC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	5746.4	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #41	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4319.5	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #41	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4106.2	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #41	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	5919.9	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #5	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4282.9	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #5	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4046.9	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #5	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5930.4	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #6	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4283.6	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #6	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4025.1	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #6	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6015.8	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4188.1	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3968.7	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C)N([Si](C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5969.3	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #8	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4296.6	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #8	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3986.0	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #8	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5912.2	Standard polar	33892256
7-hydroxymethotrexate,5TMS,isomer #9	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4210.1	Semi standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #9	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4028.9	Standard non polar	33892256
7-hydroxymethotrexate,5TMS,isomer #9	CN(CC1=NC2=C(N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5919.8	Standard polar	33892256
7-hydroxymethotrexate,1TBDMS,isomer #1	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4860.3	Semi standard non polar	33892256
7-hydroxymethotrexate,1TBDMS,isomer #2	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4865.8	Semi standard non polar	33892256
7-hydroxymethotrexate,1TBDMS,isomer #3	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4904.2	Semi standard non polar	33892256
7-hydroxymethotrexate,1TBDMS,isomer #4	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4794.2	Semi standard non polar	33892256
7-hydroxymethotrexate,1TBDMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4908.5	Semi standard non polar	33892256
7-hydroxymethotrexate,1TBDMS,isomer #6	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4789.7	Semi standard non polar	33892256
7-hydroxymethotrexate,1TBDMS,isomer #7	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4784.2	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #1	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4836.7	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #10	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4804.8	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #11	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4790.6	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #12	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4916.3	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #13	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4906.6	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #14	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4976.9	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #15	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4907.6	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #16	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4816.3	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #17	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4924.3	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #18	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4911.0	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #19	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4765.9	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #2	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4872.1	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #20	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4937.1	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #21	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4761.6	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #22	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4754.9	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #3	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4807.9	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #4	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4845.0	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4815.1	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #6	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4772.0	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4872.2	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #8	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4810.2	Semi standard non polar	33892256
7-hydroxymethotrexate,2TBDMS,isomer #9	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4836.4	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #1	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4878.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #1	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4585.4	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #1	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6524.2	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #10	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4802.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #10	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4582.8	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #10	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6519.0	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #11	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4923.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #11	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4647.2	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #11	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6774.9	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #12	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4923.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #12	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4565.8	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #12	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6730.1	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #13	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4782.4	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #13	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4480.7	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #13	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6739.3	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #14	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4919.5	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #14	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4565.8	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #14	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6619.4	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #15	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4746.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #15	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4563.8	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #15	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6641.9	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #16	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4772.8	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #16	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4430.0	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #16	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6560.4	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #17	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4878.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #17	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4698.5	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #17	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6407.1	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #18	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4908.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #18	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4678.8	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #18	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6485.0	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #19	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4911.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #19	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4708.3	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #19	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6507.3	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #2	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4846.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #2	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4484.9	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #2	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6753.1	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #20	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4887.6	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #20	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4556.4	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #20	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6453.5	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4815.5	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4565.9	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #21	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6502.6	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #22	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4907.8	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #22	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4608.5	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #22	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6726.8	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #23	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4909.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #23	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4546.3	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #23	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6682.5	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #24	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4795.0	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #24	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4476.8	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #24	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6717.6	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #25	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4899.4	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #25	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4528.0	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #25	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6572.4	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #26	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4747.5	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #26	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4544.5	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #26	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6620.0	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #27	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4776.7	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #27	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4423.9	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #27	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6538.8	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4965.0	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4843.2	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #28	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6387.9	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4931.4	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4894.4	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #29	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6384.2	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #3	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4816.5	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #3	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4565.9	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #3	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6660.8	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #30	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4974.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #30	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4729.6	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #30	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6329.5	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #31	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4836.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #31	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4699.2	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #31	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6402.5	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	5041.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4807.9	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #32	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6473.0	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	5047.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4770.8	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #33	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6471.1	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4859.8	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4694.1	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #34	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6481.2	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	5031.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4733.7	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #35	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6457.3	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #36	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4820.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #36	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4715.9	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #36	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6504.3	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #37	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4843.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #37	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4563.3	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #37	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6451.1	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #38	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	5013.8	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #38	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	4618.5	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #38	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	6708.4	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #39	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4824.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #39	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4613.8	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #39	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6720.4	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #4	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4826.9	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #4	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4430.5	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #4	CN(CC1=NC2=C(N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6581.6	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #40	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4878.5	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #40	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4555.5	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #40	CN(CC1=NC2=C(N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6676.1	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #41	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4837.2	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #41	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4536.9	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #41	CN(CC1=NC2=C(N)[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6560.0	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4786.7	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4433.0	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #5	CN(CC1=NC2=C(N)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6617.9	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #6	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4885.6	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #6	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4732.5	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #6	CN(CC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6449.1	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4908.1	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4707.9	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #7	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6526.4	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #8	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4939.5	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #8	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4751.1	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #8	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6548.5	Standard polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #9	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4887.3	Semi standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #9	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4579.5	Standard non polar	33892256
7-hydroxymethotrexate,3TBDMS,isomer #9	CN(CC1=NC2=C(N[Si](C)(C)C(C)(C)C)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=NC1=O)C1=CC=C(C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6494.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-hydroxymethotrexate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-1233900000-8bc5376eafbe1eb8f28f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-hydroxymethotrexate GC-MS (2 TMS) - 70eV, Positive	splash10-006t-7235892000-4b2cad533312d909fe68	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-hydroxymethotrexate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-hydroxymethotrexate 40V, Positive-QTOF	splash10-0006-0900000000-c28099be66b624bf1507	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-hydroxymethotrexate 30V, Positive-QTOF	splash10-0006-0901000000-98000dfc6f04c702b7fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-hydroxymethotrexate 10V, Positive-QTOF	splash10-00dl-0709200000-43919468b0a4943fa904	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-hydroxymethotrexate 20V, Positive-QTOF	splash10-0006-0903000000-cca5cdff8faca2ac584a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-hydroxymethotrexate 50V, Positive-QTOF	splash10-0006-0900000000-7d2f75771ddc712d98d2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 10V, Positive-QTOF	splash10-0uk9-0201900000-db11246c2c99e5718b9f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 20V, Positive-QTOF	splash10-0007-0593400000-9c664fb6486a11b7ec23	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 40V, Positive-QTOF	splash10-00dl-2910000000-1490508aa6dee6e2b790	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 10V, Negative-QTOF	splash10-0gdi-0000900000-de9131e1636ca2c1a8cc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 20V, Negative-QTOF	splash10-0ufr-1242900000-bf6d7f96598831eda2ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 40V, Negative-QTOF	splash10-0005-6942100000-f5ffd40b5028aa548f52	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 10V, Negative-QTOF	splash10-0ldi-0000900000-01a7bc0f5fdbe90994c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 20V, Negative-QTOF	splash10-06uu-1402900000-7008266bf71ec37f1dd2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 40V, Negative-QTOF	splash10-0gb9-1901500000-bbadd0de16dbf81a1c7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 10V, Positive-QTOF	splash10-00di-0007900000-39b6ad0a63e05702a7d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 20V, Positive-QTOF	splash10-00di-1609100000-1c2b32b1e7f07754cfe2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxymethotrexate 40V, Positive-QTOF	splash10-007o-1923000000-c1a7b2c40a8c2243c88a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

5484402

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

Not Available

Showing metabocard for 7-hydroxymethotrexate (HMDB0061104)

MOL for HMDB0061104 (7-hydroxymethotrexate)

3D MOL for HMDB0061104 (7-hydroxymethotrexate)

3D SDF for HMDB0061104 (7-hydroxymethotrexate)

3D-SDF for HMDB0061104 (7-hydroxymethotrexate)

PDB for HMDB0061104 (7-hydroxymethotrexate)

3D PDB for HMDB0061104 (7-hydroxymethotrexate)

SMILES for HMDB0061104 (7-hydroxymethotrexate)

INCHI for HMDB0061104 (7-hydroxymethotrexate)

Structure for HMDB0061104 (7-hydroxymethotrexate)

3D Structure for HMDB0061104 (7-hydroxymethotrexate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra